Version2.2
2021-02-07T11:13:32Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
25-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCCN(c1c(n(c(=O)[nH]c1=O)CC(C)C)N)C(=O)C[NH+](C)[C@@H](C)c2ccc(cc2)Cl C46583453
RHF
6-31G(d)
(6D,7F)
CCCCN(c1c(n(c(=O)[nH]c1=O)CC(C)C)N)C(=O)C[NH+](C)[C@@H](C)c2ccc(cc2)Cl
C01[X(C23H35Cl1N5O3)]
195
C1
554
CCCCN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)C[NH+]([C@H](c1ccc(cc1)Cl)C)C
CCCCN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)C[NH+]([C@H](c1ccc(cc1)Cl)C)C
CCCCN(C(=O)C[NH+](C)[C@@H](C)c1ccc(Cl)cc1)C2=C(N)N(CC(C)C)C(=O)NC2=O
InChIKey=PPSFMBKFPHHRLN-INIZCTEOSA-O
InChI=1S/C23H34ClN5O3/c1-6-7-12-28(20-21(25)29(13-15(2)3)23(32)26-22(20)31)19(30)14-27(5)16(4)17-8-10-18(24)11-9-17/h8-11,15-16H,6-7,12-14,25H2,1-5H3,(H,26,31,32)/p+1/t16-/m0/s1
InChI=1/C23H34ClN5O3/c1-6-7-12-28(20-21(25)29(13-15(2)3)23(32)26-22(20)31)19(30)14-27(5)16(4)17-8-10-18(24)11-9-17/h8-11,15-16H,6-7,12-14,25H2,1-5H3,(H,26,31,32)/p+1/t16-/m0/s1/fC23H35ClN5O3/h26-27H/q+1
CCCCN(c1c(n(c(=O)[nH]c1=O)CC(C)C)N)C(=O)C[NH+](C)[C@@H](C)c2ccc(cc2)Cl
C01[X(C23H35Cl1N5O3)]
195
C01
554
CCCCN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)C[NH+]([C@H](c1ccc(cc1)Cl)C)C
CCCC[N]([C](=O)C[NH]([C@H]([C]1[CH][CH][C]([CH][CH]1)Cl)C)C)[C]1[C](N)N(C(=O)NC1=O)CC(C)C
CCCCN([C]1[C](N)N(CC(C)C)C(=O)NC1=O)C(=O)C[NH](C)[C@@H](C)[C]2[CH][CH][C](Cl)[CH][CH]2
InChIKey=KBAFAWXBKOKDID-INIZCTEOSA-N
InChI=1S/C23H35ClN5O3/c1-6-7-12-28(20-21(25)29(13-15(2)3)23(32)26-22(20)31)19(30)14-27(5)16(4)17-8-10-18(24)11-9-17/h8-11,15-16,27H,6-7,12-14,25H2,1-5H3,(H,26,31,32)/t16-/m0/s1
InChI=1/C23H35ClN5O3/c1-6-7-12-28(20-21(25)29(13-15(2)3)23(32)26-22(20)31)19(30)14-27(5)16(4)17-8-10-18(24)11-9-17/h8-11,15-16,27H,6-7,12-14,25H2,1-5H3,(H,26,31,32)/t16-/m0/s1/f/h26H
3527.8847953847
-1847.5380204
1-A
22051.6145
124
430
554
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.00929 0.01872 0.04114 0.05201 0.06882 0.09161 0.10209 0.10743 0.11019 0.11745 0.12789 0.13724 0.14516 0.15056 0.15284 0.15727 0.16703 0.17392 0.17590 0.17878 0.18338 0.18677 0.19266 0.19792 0.20005 0.20458 0.20994 0.21036 0.21587 0.22142 0.22706 0.23074 0.23348 0.23508 0.23812 0.24409 0.24703 0.24882 0.25678 0.25806 0.25942 0.26236 0.26340 0.26779 0.27428 0.28160 0.29183 0.30009 0.30531 0.31175 0.31449 0.32314 0.32843 0.33331 0.34021 0.35074 0.35301 0.35607 0.36011 0.36279 0.37624 0.37937 0.39230 0.40100 0.40794 0.41531 0.44574 0.45428 0.46937 0.48111 0.48124 0.50434 0.51356 0.51785 0.53475 0.53737 0.55367 0.55426 0.56454 0.57211 0.59446 0.60166 0.60259 0.61176 0.62358 0.62857 0.63240 0.63617 0.63812 0.64241 0.65738 0.66027 0.66452 0.67103 0.67413 0.67774 0.68081 0.69002 0.69569 0.70479 0.71013 0.71373 0.72022 0.72331 0.72791 0.73426 0.73908 0.74783 0.74957 0.75803 0.76522 0.77928 0.79048 0.79499 0.79594 0.80097 0.80910 0.81503 0.82409 0.83502 0.83924 0.84388 0.85037 0.85864 0.86264 0.86808 0.87671 0.88475 0.88575 0.89258 0.90126 0.90581 0.90761 0.91279 0.91690 0.92424 0.92808 0.93233 0.94028 0.95974 0.96910 0.97032 0.97718 0.98098 0.98598 0.99034 0.99490 1.00414 1.00934 1.01105 1.01401 1.02027 1.02331 1.03001 1.03310 1.03785 1.04586 1.05297 1.06273 1.06480 1.06655 1.07069 1.07131 1.07809 1.08206 1.08474 1.08847 1.09268 1.09524 1.09782 1.09923 1.10085 1.10428 1.10686 1.11461 1.11637 1.12167 1.12688 1.12809 1.13063 1.13308 1.13743 1.14170 1.14891 1.15202 1.16009 1.16541 1.16963 1.17504 1.17721 1.18795 1.19028 1.19826 1.19898 1.20553 1.20933 1.21683 1.24600 1.25165 1.25299 1.27543 1.28832 1.29679 1.30087 1.30401 1.31642 1.31717 1.31973 1.33722 1.34113 1.34665 1.36522 1.37163 1.38392 1.39399 1.40210 1.40947 1.42469 1.44072 1.46378 1.47424 1.49256 1.50128 1.51862 1.53311 1.53636 1.54487 1.55296 1.56243 1.56878 1.57670 1.58439 1.59030 1.59487 1.61214 1.61585 1.63307 1.63712 1.64519 1.65603 1.66864 1.67755 1.68940 1.69981 1.70258 1.72263 1.72636 1.73922 1.76153 1.76513 1.79537 1.81030 1.82170 1.83226 1.84943 1.86377 1.88702 1.89065 1.90696 1.91445 1.92775 1.94436 1.95289 1.96533 1.97353 1.98039 1.98449 1.98866 1.99606 2.00192 2.00531 2.01149 2.02576 2.03642 2.04277 2.04710 2.04760 2.05920 2.06882 2.07367 2.08605 2.09220 2.10067 2.10178 2.12061 2.13690 2.14070 2.14762 2.16453 2.16946 2.17525 2.18191 2.18654 2.19467 2.20272 2.20785 2.20952 2.21349 2.21876 2.23339 2.23782 2.24316 2.25355 2.26322 2.26662 2.27678 2.28233 2.29357 2.29681 2.30106 2.31492 2.32426 2.33467 2.34605 2.35279 2.35734 2.38243 2.38647 2.39631 2.40527 2.40851 2.41820 2.42306 2.44047 2.46121 2.46726 2.48008 2.49387 2.50798 2.51225 2.51895 2.52260 2.52713 2.52878 2.53005 2.54193 2.54649 2.55993 2.56680 2.57857 2.58737 2.59722 2.61427 2.61763 2.63039 2.64491 2.66093 2.66371 2.67669 2.69563 2.71057 2.72020 2.73288 2.73870 2.74356 2.75814 2.77654 2.80807 2.81476 2.83038 2.84385 2.84672 2.85573 2.87104 2.88495 2.88982 2.89389 2.91262 2.92368 2.95102 2.95161 2.95802 2.96720 2.97713 2.98280 2.99028 2.99856 3.01620 3.02125 3.03815 3.05315 3.05741 3.06363 3.06748 3.15681 3.16492 3.22904 3.24369 3.27701 3.31009 3.33606 3.34051 3.34923 3.37911 3.48292 3.64586 3.67649 3.79296 4.22169 4.31223 4.37910 4.38707 4.40102 4.42769 4.44724 4.46073 4.47602 4.47968 4.50952 4.53438 4.56637 4.59535 4.61901 4.62400 4.64379 4.64476 4.65799 4.70156 4.70621 4.74534 4.76293 4.77480 4.86577 4.88065 4.90812 4.92633 4.95985 5.02890 5.05237 5.25667
11.85781
3.5164 4.9573 -9.3777
11.1750
|XX|YY|ZZ|XY|XZ|YZ|
-133.5237 -174.0396 -184.9237 16.4228 5.0419 -3.4628
|XX|YY|ZZ|XY|XZ|YZ|
30.6386 -9.8773 -20.7613 16.4228 5.0419 -3.4628
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
11.5102 20.2208 -47.8429 -21.1004 24.7253 -109.9947 13.7429 12.6819 -16.7700 -48.2778
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-19716.9825 -5947.4147 -1722.1204 647.2588 221.9439 -11.0094 -10.7488 -42.8448 -30.4697 -4317.8177 -3927.2148 -1399.6105 137.7469 57.0992 -10.4586
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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|
10.5000 20.4202 26.9095 35.9889 40.8607 46.0099 53.8481 63.8727 66.8121 71.4792 78.4871 80.5127 100.5430 114.2581 136.3892 140.3142 163.8107 182.8359 188.1282 194.0023 197.4017 211.6370 216.1935 243.3714 253.5180 258.3966 267.3424 275.7801 296.6559 301.3557 304.9411 316.5958 327.8404 347.4994 378.9641 385.6734 391.3266 407.7185 417.1141 428.3303 443.7078 456.9876 459.2300 471.4087 476.2060 486.8326 499.6029 512.1176 518.9804 550.0428 579.6025 598.2789 610.0481 617.8474 645.4752 693.6579 696.5862 706.0185 732.0994 738.2756 767.9494 782.8315 794.4487 796.3516 809.7651 845.2300 854.0309 861.2009 865.6399 881.0734 887.6479 905.4704 949.9850 953.6498 959.4433 984.7408 990.9147 1014.6928 1018.3799 1032.5203 1044.2430 1049.9038 1069.3733 1085.1142 1088.3852 1095.9591 1111.6475 1112.7777 1130.3413 1156.3216 1157.6861 1167.8936 1187.9213 1202.4647 1211.5660 1217.4758 1227.8064 1240.0254 1252.1788 1260.2175 1274.8227 1300.3770 1304.1268 1309.3664 1312.8607 1313.7040 1315.3609 1338.0556 1357.6115 1375.8784 1387.7592 1401.9725 1421.6513 1438.9431 1448.1791 1451.2014 1457.2245 1471.6387 1484.6573 1488.2087 1504.7910 1512.6164 1524.8229 1538.5395 1549.4428 1558.0525 1565.6169 1567.7909 1571.1626 1572.5147 1574.5356 1580.1500 1583.5489 1600.0006 1607.0308 1626.3771 1629.7129 1630.9678 1633.6244 1635.9335 1636.4432 1638.6878 1642.4315 1643.4544 1648.4635 1652.2394 1653.8735 1654.0366 1659.1224 1659.6192 1666.2940 1667.8870 1677.7711 1767.4265 1778.0451 1805.2285 1849.4707 1909.1197 1941.7398 1994.3330 3178.8695 3185.6871 3200.5497 3206.0155 3211.1374 3222.9245 3240.4536 3240.5328 3254.3247 3254.4054 3264.5320 3267.2241 3270.0777 3274.2162 3275.6389 3278.9533 3281.5457 3284.6275 3289.8182 3290.3762 3297.2025 3326.3290 3346.1933 3346.5372 3353.2695 3361.1084 3366.4070 3369.9264 3394.6915 3410.0281 3410.5419 3586.5698 3844.0670 3845.7514 3951.4806
6.7884 5.3721 4.1403 3.7044 4.7293 4.1881 3.4253 4.0980 3.4417 2.0700 3.5900 3.8809 4.6320 4.7356 3.2944 5.8096 4.9003 3.9295 9.3044 4.1363 4.6145 2.9850 3.4275 1.0810 1.2696 1.2673 1.1401 2.6694 3.0800 2.7007 1.7365 1.6643 3.3057 4.5254 1.8837 3.9366 4.0863 3.0948 3.1634 2.1366 2.6345 4.3845 2.9781 3.1289 4.1014 4.1949 3.7763 2.6817 2.3264 3.5760 3.3144 3.7446 1.6011 2.9292 3.3571 6.9247 5.7367 1.2571 4.4188 4.7387 3.9795 1.1779 3.8260 4.8988 3.7057 5.4940 2.1710 3.3872 2.2880 3.9865 3.1110 3.0129 1.4282 1.3204 1.8529 1.7838 1.8255 1.3191 1.9637 1.7264 1.6576 1.5216 1.9534 2.6581 3.3092 1.3804 1.8367 2.0668 2.3640 2.0123 2.7147 1.7029 2.3260 2.0501 3.3679 3.3240 2.1897 2.1545 2.3183 2.1950 1.7902 2.0382 1.8817 2.7435 1.4148 1.9202 1.6214 1.8023 1.4591 3.9041 1.7152 2.0792 1.3914 1.3437 1.5414 1.3738 1.0958 1.2488 1.2966 1.3262 1.5250 1.4537 1.3850 1.8760 1.6217 1.3921 1.7523 1.5399 1.2910 1.7573 1.6340 1.3969 1.4571 1.1935 1.1759 1.2954 1.1357 1.1039 1.0539 1.0914 1.0662 1.2764 1.1781 1.0431 1.7015 1.1022 1.0761 1.0969 1.0992 1.1572 1.1552 1.2579 2.1614 5.9993 4.7772 5.2404 1.3121 9.1437 8.4682 9.9597 1.0483 1.0644 1.0415 1.0418 1.0801 1.0850 1.0736 1.0809 1.0386 1.0929 1.0361 1.1004 1.0948 1.0870 1.0963 1.0998 1.1025 1.0977 1.0703 1.0729 1.0974 1.1019 1.1038 1.1038 1.1097 1.0924 1.0918 1.1016 1.1063 1.0951 1.0956 1.0773 1.0542 1.0740 1.1006
0.0004 0.0013 0.0018 0.0028 0.0047 0.0052 0.0059 0.0099 0.0091 0.0062 0.0130 0.0148 0.0276 0.0364 0.0361 0.0674 0.0775 0.0774 0.1940 0.0917 0.1059 0.0788 0.0944 0.0377 0.0481 0.0499 0.0480 0.1196 0.1597 0.1445 0.0951 0.0983 0.2093 0.3220 0.1594 0.3450 0.3687 0.3031 0.3243 0.2310 0.3056 0.5395 0.3700 0.4097 0.5480 0.5858 0.5553 0.4144 0.3692 0.6374 0.6560 0.7897 0.3511 0.6588 0.8241 1.9631 1.6401 0.3692 1.3954 1.5217 1.3828 0.4253 1.4227 1.8304 1.4317 2.3126 0.9329 1.4801 1.0101 1.8234 1.4442 1.4554 0.7594 0.7075 1.0049 1.0191 1.0561 0.8002 1.1999 1.0844 1.0649 0.9882 1.3161 1.8441 2.3096 0.9769 1.3373 1.5079 1.7796 1.5852 2.1436 1.3685 1.9339 1.7465 2.9128 2.9029 1.9449 1.9519 2.1417 2.0538 1.7142 2.0307 1.8855 2.7712 1.4367 1.9525 1.6528 1.9012 1.5845 4.3544 1.9462 2.4079 1.6568 1.6392 1.9046 1.7047 1.3710 1.5934 1.6838 1.7305 2.0346 1.9597 1.8973 2.6164 2.2939 1.9911 2.5307 2.2301 1.8777 2.5602 2.3868 2.0549 2.1527 1.8002 1.7893 2.0187 1.7772 1.7301 1.6571 1.7209 1.6823 2.0195 1.8724 1.6600 2.7242 1.7727 1.7342 1.7681 1.7827 1.8779 1.8898 2.0617 3.5846 11.0417 8.8984 10.0619 2.6444 19.6353 18.8116 23.3395 6.2411 6.3645 6.2860 6.3089 6.5620 6.6400 6.6424 6.6873 6.4807 6.8196 6.5060 6.9208 6.8978 6.8657 6.9305 6.9667 6.9949 6.9776 6.8247 6.8438 7.0292 7.1835 7.2820 7.2834 7.3520 7.2711 7.2898 7.3706 7.5117 7.5029 7.5087 8.1651 9.1780 9.3586 10.1254
0.6132 1.5458 0.6362 0.5641 0.6641 0.4889 1.4686 2.2158 0.5883 0.4411 0.4130 2.5949 0.9221 2.5891 2.2767 2.9339 1.4917 0.1320 3.0359 2.0205 0.2226 13.7578 3.1107 0.3347 0.5784 1.4458 0.2759 1.0738 4.2530 7.3497 0.6890 5.6982 8.7318 1.8739 22.4584 14.3053 17.1920 0.0698 6.3399 21.9927 4.1078 19.8730 0.8852 5.0863 4.5990 8.9750 19.8877 7.8951 64.7060 7.6805 110.8132 12.8157 159.0391 11.9132 8.2350 0.6813 0.0927 112.5561 7.7320 13.1882 3.0574 3.0313 3.8991 3.7548 0.3898 1.0569 10.9226 83.5468 15.6968 29.6045 50.5670 20.7691 30.5294 14.4043 16.7010 2.6003 14.9513 5.6637 93.3552 4.9754 12.9468 1.7003 11.5550 11.9427 2.2226 0.7499 10.8521 12.4053 0.7192 10.1047 32.2572 15.1037 2.3315 10.2971 10.5216 88.7519 8.9820 3.5664 14.8617 6.1980 93.4306 24.9952 6.6759 22.2817 1.5247 6.4662 1.1262 6.1599 42.2454 22.3134 69.2095 43.7341 3.8116 87.7004 45.2514 12.3592 19.4478 1.3612 3.9413 12.9022 25.3066 8.8409 38.7380 60.5182 451.8835 18.5003 14.8728 7.6433 5.1513 2.6583 117.8608 18.5635 40.2156 16.7968 81.4574 59.8736 31.7719 15.8821 7.4179 25.7039 1.5627 113.6366 10.1977 6.6316 124.5672 4.2235 5.8103 19.4113 27.5458 34.8585 24.1011 67.8654 53.2687 0.0652 611.0434 36.7296 317.8427 364.2370 836.4819 708.1844 32.6425 35.0289 29.5090 22.8020 10.3605 40.2758 27.4717 29.2448 2.4780 17.7001 5.4640 29.7180 27.2553 8.5518 17.0742 23.6318 43.6404 38.7299 36.7251 30.0581 54.0217 16.3373 5.5807 10.1417 4.6826 5.5951 8.3182 1.1462 1.3970 0.5466 0.1423 135.0649 122.6828 58.5203 94.6298
1.2879 1.6492 0.5889 2.4826 0.4467 0.4637 1.0071 0.9596 1.2710 0.4370 3.6046 1.0558 0.1837 0.9536 0.4153 0.2900 1.1004 0.1804 0.0240 0.4907 0.2984 1.3437 1.7095 0.0625 0.4763 0.4522 0.1930 0.7506 0.5575 0.9479 0.5191 0.4647 0.9596 0.7996 1.7921 4.3765 1.4107 0.9217 1.3025 2.1009 3.9634 1.0531 0.1646 1.4663 2.6478 0.4410 1.3444 1.5376 2.4821 2.5243 4.2010 0.8329 6.8193 2.2364 1.0871 6.3333 11.4992 1.5238 5.2524 3.6142 2.0966 0.5057 1.9911 4.1021 0.3253 6.8995 7.6191 2.5078 12.3515 1.7042 13.0635 3.7298 0.9199 1.0408 3.2443 11.5538 4.9929 4.4663 9.0201 6.2850 2.8770 3.8607 6.7382 2.6862 0.8585 1.6819 0.2896 0.4914 11.8719 2.1066 1.9866 3.4617 6.7933 0.7096 4.1541 19.7347 7.5087 4.5312 5.3522 2.4230 1.2624 2.7248 3.5633 3.1425 10.6066 1.6144 3.0498 16.1926 3.6278 3.1697 5.0482 2.3279 2.7212 1.8626 1.3432 1.2269 29.2668 9.2136 4.0301 6.7316 3.0653 4.0231 0.9119 6.7427 11.7632 1.6197 3.4196 2.2512 2.2402 1.6255 1.3950 0.9019 1.0090 1.9072 15.3067 1.1587 21.4593 22.0777 19.0555 8.9287 15.7154 34.8457 4.3105 19.3188 10.4521 3.7425 16.0982 14.2328 3.0519 15.0647 10.2966 6.5315 0.2426 4.0119 23.1007 81.2882 8.8804 15.2141 12.2222 6.7280 60.2334 53.2128 114.9668 56.4156 169.5852 44.1801 97.4104 65.7129 129.9601 40.9968 48.0769 14.3322 48.4579 47.2870 61.1800 51.4270 112.7304 129.9360 38.0499 102.1268 12.0979 85.0027 49.9117 65.4073 45.2721 55.0793 54.3698 36.7158 52.6492 39.3292 155.5759 24.7702 33.7934 102.6779 49.3105
0.7458 0.7400 0.7450 0.7484 0.7486 0.7499 0.7491 0.7440 0.7492 0.7349 0.7440 0.7157 0.7463 0.7383 0.6539 0.6910 0.0479 0.3739 0.3101 0.3662 0.4318 0.7118 0.0872 0.5451 0.3514 0.1824 0.6006 0.7396 0.4458 0.2366 0.7484 0.5640 0.5108 0.5835 0.5142 0.1872 0.7397 0.7489 0.3710 0.5696 0.2930 0.3657 0.6404 0.2908 0.7054 0.6920 0.3145 0.6075 0.2960 0.1286 0.1752 0.4920 0.5075 0.5627 0.5027 0.7499 0.1668 0.7413 0.0962 0.3438 0.3357 0.3678 0.7171 0.2006 0.5594 0.2328 0.0560 0.7447 0.0926 0.6205 0.3632 0.2446 0.7422 0.7003 0.2156 0.2279 0.1975 0.6392 0.3143 0.7303 0.5482 0.7220 0.3775 0.7402 0.5983 0.6231 0.6219 0.2701 0.7328 0.5357 0.6403 0.1967 0.6544 0.4490 0.7166 0.1120 0.1017 0.5782 0.2276 0.7382 0.7499 0.1485 0.7306 0.7479 0.0885 0.0657 0.2777 0.2707 0.4678 0.2152 0.7307 0.3313 0.7035 0.6321 0.2945 0.6825 0.7500 0.6274 0.7006 0.4461 0.7341 0.7378 0.5592 0.6894 0.7078 0.6174 0.5431 0.7482 0.7118 0.6814 0.7107 0.5131 0.7477 0.7206 0.7276 0.2250 0.5627 0.7032 0.7488 0.7296 0.7499 0.7421 0.5065 0.7475 0.7095 0.5851 0.7073 0.7384 0.6890 0.5661 0.7442 0.7481 0.2584 0.7458 0.2601 0.4869 0.3544 0.6024 0.1386 0.0973 0.0571 0.2240 0.0160 0.0386 0.2682 0.2634 0.2110 0.6414 0.0793 0.6468 0.0188 0.7119 0.1253 0.1702 0.7403 0.3451 0.5753 0.4773 0.5135 0.0482 0.5279 0.6636 0.4650 0.4541 0.6740 0.3712 0.4136 0.4449 0.5942 0.7083 0.1599 0.1529 0.1907 0.1573 0.6188
0.8544 0.8506 0.8538 0.8561 0.8562 0.8571 0.8566 0.8532 0.8566 0.8472 0.8532 0.8343 0.8547 0.8495 0.7908 0.8173 0.0915 0.5443 0.4734 0.5361 0.6031 0.8317 0.1604 0.7056 0.5200 0.3085 0.7505 0.8503 0.6167 0.3827 0.8561 0.7213 0.6762 0.7370 0.6791 0.3153 0.8504 0.8564 0.5412 0.7258 0.4532 0.5356 0.7808 0.4506 0.8272 0.8180 0.4785 0.7558 0.4567 0.2279 0.2982 0.6595 0.6733 0.7201 0.6691 0.8571 0.2859 0.8514 0.1756 0.5116 0.5026 0.5378 0.8353 0.3341 0.7174 0.3777 0.1060 0.8537 0.1695 0.7658 0.5329 0.3930 0.8520 0.8237 0.3547 0.3712 0.3298 0.7799 0.4783 0.8441 0.7082 0.8386 0.5481 0.8507 0.7487 0.7678 0.7669 0.4253 0.8458 0.6977 0.7807 0.3288 0.7911 0.6197 0.8349 0.2014 0.1846 0.7327 0.3708 0.8494 0.8571 0.2586 0.8443 0.8558 0.1626 0.1234 0.4346 0.4260 0.6374 0.3542 0.8444 0.4977 0.8260 0.7746 0.4550 0.8113 0.8571 0.7710 0.8240 0.6169 0.8466 0.8491 0.7173 0.8162 0.8289 0.7634 0.7039 0.8559 0.8316 0.8105 0.8309 0.6782 0.8556 0.8376 0.8423 0.3674 0.7201 0.8257 0.8564 0.8437 0.8571 0.8519 0.6725 0.8555 0.8301 0.7382 0.8286 0.8495 0.8158 0.7230 0.8533 0.8559 0.4107 0.8544 0.4128 0.6549 0.5233 0.7519 0.2435 0.1774 0.1081 0.3660 0.0314 0.0743 0.4230 0.4170 0.3485 0.7815 0.1470 0.7855 0.0368 0.8317 0.2226 0.2909 0.8508 0.5131 0.7304 0.6461 0.6785 0.0920 0.6910 0.7978 0.6348 0.6246 0.8053 0.5414 0.5852 0.6158 0.7454 0.8292 0.2757 0.2653 0.3204 0.2719 0.7645
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67
6 6 6 6 7 6 6 7 6 8 7 1 6 8 6 6 6 6 7 6 8 6 7 1 6 6 1 6 6 6 6 6 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
10346.5448 32079.4962 37690.0198
0.99979 0.02008 0.00338 -0.02013 0.99967 0.01621 -0.00305 -0.01627 0.99986
1
0.00837 0.00270 0.00230
0.17443 0.05626 0.04788
15.11 29.38 38.72 51.78 58.79 66.20 77.48 91.90 96.13 102.84 112.93 115.84 144.66 164.39 196.23 201.88 235.69 263.06 270.67 279.13 284.02 304.50 311.05 350.16 364.76 371.78 384.65 396.79 426.82 433.58 438.74 455.51 471.69 499.97 545.24 554.90 563.03 586.62 600.13 616.27 638.40 657.50 660.73 678.25 685.15 700.44 718.82 736.82 746.70 791.39 833.92 860.79 877.72 888.94 928.69 998.02 1002.23 1015.80 1053.33 1062.21 1104.91 1126.32 1143.03 1145.77 1165.07 1216.10 1228.76 1239.08 1245.46 1267.67 1277.13 1302.77 1366.82 1372.09 1380.42 1416.82 1425.71 1459.92 1465.22 1485.57 1502.43 1510.58 1538.59 1561.24 1565.94 1576.84 1599.41 1601.04 1626.31 1663.69 1665.65 1680.34 1709.15 1730.08 1743.17 1751.68 1766.54 1784.12 1801.61 1813.17 1834.19 1870.95 1876.35 1883.89 1888.91 1890.13 1892.51 1925.16 1953.30 1979.58 1996.68 2017.13 2045.44 2070.32 2083.61 2087.96 2096.62 2117.36 2136.09 2141.20 2165.06 2176.32 2193.88 2213.62 2229.30 2241.69 2252.57 2255.70 2260.55 2262.50 2265.41 2273.48 2278.37 2302.04 2312.16 2339.99 2344.79 2346.60 2350.42 2353.74 2354.48 2357.71 2363.09 2364.56 2371.77 2377.20 2379.56 2379.79 2387.11 2387.82 2397.43 2399.72 2413.94 2542.93 2558.21 2597.32 2660.98 2746.80 2793.73 2869.40 4573.68 4583.49 4604.88 4612.74 4620.11 4637.07 4662.29 4662.40 4682.25 4682.36 4696.93 4700.81 4704.91 4710.87 4712.91 4717.68 4721.41 4725.85 4733.31 4734.12 4743.94 4785.85 4814.43 4814.92 4824.61 4835.89 4843.51 4848.57 4884.20 4906.27 4907.01 5160.27 5530.76 5533.18 5685.30
0.618546
0.650303
0.651247
0.552178
-1846.919474
-1846.887717
-1846.886773
-1846.985842
3.322791D-04
MUNgauss
RevisionA2.1
retrievium
07-Feb-2021
DUDE CCCCN(c1c(n(c(=O)[nH]c1=O)CC(C)C)N)C(=O)C[NH+](C)[C@@H](C)c2ccc(cc2)Cl C46583453
RHF
6-31G(d)
(6D,10F)
C1
464.242843
|X|Y|Z|
68.634508 38.500100 125.930860
69.296641
17
|36.858105|
|12.466533|36.858105|
|7.486869|12.442467|36.858105|
|4.887682|7.534918|12.467459|36.858105|
|3.750315|4.919263|7.507783|12.924349|53.358707|
|3.405144|4.184075|5.973623|7.676882|18.194386|36.858105|
|2.926984|3.538414|4.516567|5.758906|10.640452|13.968559|36.858105|
|2.609226|3.004240|3.660143|4.203728|7.016371|8.000572|13.888983|53.358707|
|2.589620|2.870152|3.514266|3.741986|6.146948|6.819288|7.916991|18.621628|36.858105|
|2.306647|2.491683|2.934843|3.050950|4.793592|4.781158|5.446813|11.466200|15.990782|73.516695|
|2.896908|3.184547|4.097597|4.178915|7.084124|8.070319|7.062823|11.090108|13.948494|15.122739|53.358707|
|2.760523|2.929005|3.668376|3.580365|5.800490|5.822890|5.154503|8.032491|9.480461|13.926436|25.957641|0.500000|
|3.376154|3.855666|5.448680|5.640031|10.604580|13.236129|7.814617|9.224454|7.754694|9.597528|18.824347|0.259486|36.858105|
|3.600961|3.969581|5.719777|5.328945|9.265706|8.113643|5.356011|6.462148|5.398180|7.549315|11.538702|0.215152|15.837406|73.516695|
|2.275216|2.581840|2.972756|3.372562|5.238248|5.068742|7.568459|17.493955|7.856337|12.676199|7.072000|0.119429|4.444396|6.172967|36.858105|
|1.950782|2.181807|2.487122|2.805733|4.413109|4.033746|5.426369|10.216571|5.919559|10.632329|5.806616|0.103300|3.679054|5.339123|12.419123|36.858105|
|1.758094|1.941366|2.146979|2.378998|3.585646|3.120013|3.945723|6.745689|4.255818|8.081854|4.467204|0.082696|2.890995|4.359090|7.647448|12.435278|36.858105|
|1.891014|2.141046|2.451374|2.850766|4.596668|4.016648|5.319804|8.305303|4.741266|7.893185|5.169977|0.091826|3.514644|5.190034|7.431489|12.445042|7.553297|36.858105|
|2.749465|3.390022|4.081158|5.536786|9.203925|8.039622|14.041414|11.101207|5.256086|7.367634|6.397156|0.104756|5.165615|7.188222|6.731742|5.161408|3.964990|5.548328|53.358707|
|3.248958|4.021559|5.614289|7.665788|19.284941|8.084424|5.697985|5.721434|3.849751|5.538876|6.082914|0.106703|6.313477|11.080367|3.280032|2.939619|2.407013|3.171783|7.069600|36.858105|
|2.742056|3.238168|4.258539|5.279608|11.478955|7.038303|5.447673|5.779145|3.960000|5.741397|6.210645|0.110002|6.056774|10.435511|3.321248|3.101332|2.497339|3.439331|6.622986|15.816366|73.516695|
|3.319550|4.081833|5.295739|6.579086|10.468635|5.069948|3.992851|4.310242|2.963658|4.457288|4.591834|0.084538|4.409266|8.352043|2.622244|2.390810|2.032331|2.568322|5.279711|12.404211|14.470949|36.858105|
|2.737843|3.157980|3.866193|4.378255|7.015918|4.001285|3.307479|3.759344|2.650975|4.080050|4.092261|0.077479|3.741794|7.241378|2.332789|2.198318|1.881853|2.386399|4.343465|7.788450|13.186613|12.759202|53.358707|
|2.538846|2.917645|3.605428|4.161484|7.165599|4.267574|3.558603|4.050676|2.852662|4.369528|4.393143|0.082659|3.990302|7.547480|2.494103|2.383080|2.012645|2.627980|4.625741|8.374468|17.641063|9.563591|25.542287|0.500000|
|2.418852|2.767250|3.182273|3.608419|5.403758|3.191238|2.791345|3.229427|2.250226|3.530953|3.360659|0.064042|2.940965|5.516061|2.072763|1.980490|1.728601|2.172130|3.818825|5.269136|9.074427|7.739698|17.383097|0.257982|36.858105|
|2.743341|3.011663|3.643337|3.746112|5.743428|3.510471|2.886735|3.406189|2.493903|3.896314|3.938725|0.077006|3.549769|7.311510|2.119031|1.998771|1.726764|2.118276|3.677888|5.625277|9.788912|7.479944|16.862160|0.255613|7.570224|36.858105|
|2.882877|3.131242|3.660389|3.657281|5.252168|3.179749|2.645670|3.130734|2.282742|3.592662|3.567968|0.069971|3.182589|6.512459|1.972067|1.847956|1.615998|1.943625|3.418994|4.822937|7.915419|6.819217|12.436133|0.181933|7.157924|17.602217|0.500000|
|3.025043|3.256059|4.132428|4.011069|6.308783|4.029063|3.173562|3.784615|2.865369|4.434145|4.746546|0.094309|4.412002|9.979637|2.295057|2.136391|1.826546|2.214764|3.859849|5.888761|10.247917|6.446754|10.206004|0.192743|4.922541|12.459430|0.245974|36.858105|
|2.261060|2.429763|2.836741|2.925669|4.483121|2.900598|2.487980|3.022198|2.229541|3.555599|3.452784|0.068591|2.965379|5.941530|1.919154|1.853081|1.615209|1.977531|3.196469|4.190195|7.916091|4.949369|10.406838|0.199775|6.459953|12.563316|0.247768|7.544308|36.858105|
|2.088644|2.204221|2.484287|2.519964|3.710293|2.423506|2.122357|2.610345|1.924965|3.113169|2.937162|0.058805|2.468451|4.890762|1.688096|1.634150|1.446708|1.733988|2.762930|3.296616|6.033869|3.919732|7.339079|0.136386|5.373883|7.571281|0.205299|5.310671|13.730961|36.858105|
|1.817628|1.902353|2.116251|2.151676|3.169117|2.123764|1.899273|2.374494|1.757385|2.878926|2.647079|0.053390|2.170592|4.232569|1.556003|1.525727|1.361406|1.621113|2.482054|2.750741|5.135928|3.116914|5.514605|0.108686|4.167392|5.015514|0.133568|4.016657|7.896247|13.748364|36.858105|
|1.708459|1.795056|2.013562|2.069027|3.109729|2.125623|1.919423|2.422786|1.800532|2.963629|2.699410|0.054612|2.184239|4.215848|1.591100|1.579990|1.406019|1.688717|2.498469|2.703138|5.220176|2.933305|5.150328|0.107628|3.792174|4.439048|0.111252|3.767828|6.863800|7.974970|13.782976|36.858105|
|1.795983|1.907349|2.183929|2.272382|3.517841|2.422526|2.174704|2.738802|2.040683|3.335585|3.080251|0.062125|2.502918|4.827229|1.778828|1.774442|1.558590|1.910483|2.802182|3.128045|6.290711|3.289487|5.920423|0.131426|4.111072|5.005551|0.116376|4.350190|7.899774|6.881382|7.918622|13.743584|36.858105|
|2.055708|2.210968|2.593910|2.716790|4.299897|2.894334|2.525499|3.115376|2.314250|3.711978|3.562262|0.071090|2.990409|5.875305|1.981653|1.948830|1.688256|2.099351|3.221183|4.003045|8.179746|4.270350|8.352721|0.191159|5.236770|7.519692|0.155156|6.157867|13.679797|7.958929|6.873131|7.968000|13.785284|36.858105|
|1.481061|1.543364|1.703724|1.746269|2.595287|1.805673|1.663417|2.132488|1.587433|2.650737|2.343333|0.047688|1.854068|3.524584|1.423576|1.428320|1.287110|1.522798|2.178909|2.191763|4.209938|2.326578|3.861800|0.081012|2.893498|3.162712|0.081938|2.828949|4.226478|4.780628|7.058479|10.999655|7.055492|4.781758|448.794386|
|17.554257|8.779215|6.790131|4.516089|4.944146|3.474612|3.002574|3.728673|2.775530|4.419588|4.249322|0.083532|3.561621|6.723494|2.381506|2.022384|1.823087|1.927928|3.750794|3.106724|4.750680|3.050375|3.481603|0.067107|2.241699|2.580173|0.073849|2.912990|2.156114|1.981853|1.740846|1.653101|1.747480|1.991389|11.567798|0.500000|
|17.542831|8.769937|6.778340|4.506841|4.922720|3.240036|2.742181|3.334738|2.462869|3.911019|3.812366|0.075135|3.293373|6.491401|2.126201|1.852195|1.664355|1.810004|3.482692|3.267012|4.925312|3.445657|3.935361|0.073446|2.538126|2.991046|0.088999|3.327520|2.440681|2.268364|1.955199|1.818183|1.899971|2.183458|12.566759|0.301739|0.500000|
|17.570802|8.793197|5.464944|4.062204|4.334628|2.914945|2.588589|3.180096|2.302271|3.700864|3.425342|0.066903|2.856223|5.320717|2.085984|1.803423|1.648302|1.749942|3.383400|2.807612|4.283265|2.900909|3.321669|0.062957|2.213056|2.434520|0.071517|2.618163|2.046820|1.919330|1.686740|1.583314|1.649976|1.865522|11.127892|0.301845|0.301828|0.500000|
|8.865422|17.519878|8.852309|6.942484|6.286605|4.110407|3.654931|4.251277|2.922479|4.530582|4.270652|0.079396|3.678646|6.425667|2.736365|2.274236|2.041418|2.210234|4.879659|3.677203|5.372746|3.594493|3.847530|0.073995|2.520743|2.650594|0.075430|2.837085|2.190617|1.992587|1.743869|1.661534|1.768367|2.028230|11.590423|0.210936|0.172967|0.213297|0.500000|
|8.859946|17.498334|8.828426|6.915400|6.244811|3.739467|3.215294|3.696475|2.565820|3.990287|3.829919|0.072114|3.386619|6.221788|2.369770|2.041457|1.827017|2.038823|4.333863|3.950134|5.627746|4.291582|4.483490|0.082701|2.963191|3.097803|0.091635|3.211528|2.488136|2.281633|1.957408|1.827826|1.925402|2.230347|12.586337|0.172994|0.210542|0.213283|0.303964|0.500000|
|6.872165|8.830165|17.530492|8.819444|9.243971|5.317049|3.970896|4.481382|3.252339|4.885974|5.303195|0.099640|5.240279|10.846921|2.683128|2.308682|1.994002|2.299481|4.852324|5.862044|7.913487|5.991648|5.992658|0.110682|3.501023|4.352000|0.123470|5.121430|3.248012|2.822114|2.354851|2.212724|2.396003|2.892115|14.803918|0.169396|0.203649|0.140427|0.173481|0.210429|0.500000|
|6.868951|8.838978|17.587265|8.877977|9.369266|6.563886|4.895802|5.582444|4.078887|5.981273|6.680058|0.121594|6.539033|11.978205|3.249868|2.659938|2.280754|2.552488|5.655141|5.064103|7.243383|4.433114|4.682330|0.092045|2.829747|3.316498|0.090472|3.906911|2.657077|2.323266|2.007603|1.934681|2.111481|2.486971|13.251450|0.203824|0.168973|0.140454|0.211383|0.173377|0.305581|0.500000|
|4.565926|6.931902|8.871829|17.607175|12.601175|7.227460|6.284047|6.182996|3.858127|5.610886|5.545614|0.095962|5.124317|8.093422|3.734981|3.006790|2.567659|3.015132|8.844619|5.842873|7.936307|4.961495|4.898815|0.097370|3.103517|3.109986|0.084367|3.296195|2.532644|2.216394|1.929617|1.871239|2.046811|2.396496|12.888429|0.120457|0.111734|0.109437|0.210206|0.172360|0.173589|0.212488|0.500000|
|4.545626|6.902754|8.814247|17.570234|12.393626|5.663452|4.628115|4.782999|3.137290|4.677139|4.674644|0.083870|4.416803|7.691531|2.943423|2.529742|2.181421|2.627797|6.500879|7.214177|8.867060|7.573762|6.476768|0.120524|4.075315|3.908473|0.108963|3.921202|3.025347|2.633880|2.229898|2.117999|2.301685|2.750927|14.296388|0.111517|0.119576|0.109047|0.172746|0.208319|0.209291|0.173624|0.306033|0.500000|
|2.253705|2.505090|2.835225|3.089830|4.632548|4.399865|5.875999|12.598511|7.630547|14.296405|6.826970|0.120078|4.118708|5.853950|17.677910|8.879875|7.174581|5.474803|6.991918|2.909728|5.183289|2.382545|2.900720|0.062634|1.898310|1.972913|0.051379|2.154802|1.792168|1.589504|1.469715|1.499147|1.664399|1.842564|10.827594|0.066513|0.058244|0.057638|0.074174|0.063250|0.071072|0.087625|0.094823|0.074852|0.500000|
|2.318710|2.675671|3.022194|3.515102|5.276560|4.840949|7.293570|12.420109|5.809909|9.223095|5.921626|0.101235|4.012136|5.702949|17.630867|8.745911|6.851144|6.728173|10.686317|3.251099|5.705144|2.638770|3.149588|0.068032|2.082785|2.075776|0.054152|2.212769|1.869978|1.654281|1.520943|1.544851|1.714720|1.910406|11.096396|0.066766|0.059586|0.059522|0.080262|0.068673|0.074581|0.090075|0.112190|0.086016|0.305167|0.500000|
|1.906325|2.102129|2.413328|2.662662|4.228077|3.906717|4.940316|9.528039|6.527301|12.881292|6.278666|0.114575|3.781933|5.520325|8.978730|17.579423|8.925450|8.918563|5.968129|2.866745|5.471834|2.331591|2.961535|0.065866|1.944061|2.009242|0.051302|2.175186|1.877346|1.651612|1.548362|1.613896|1.821944|1.994040|11.737176|0.055226|0.050685|0.048771|0.060156|0.054453|0.063074|0.072363|0.077570|0.066522|0.215697|0.174208|0.500000|
|1.761006|1.959399|2.140138|2.396427|3.548978|3.018740|3.836696|6.189703|3.765599|6.858760|4.077826|0.075062|2.725119|4.135037|6.893553|8.744856|17.519981|6.788441|5.562384|2.366339|4.302397|2.018085|2.523460|0.054708|1.719319|1.687814|0.044152|1.767460|1.572847|1.414769|1.328842|1.365053|1.504700|1.630886|10.029986|0.050431|0.046054|0.046140|0.057782|0.051495|0.054801|0.062531|0.072904|0.061530|0.175474|0.202497|0.173464|0.500000|
|1.612553|1.768392|1.949133|2.149271|3.246718|2.768918|3.380570|5.545980|3.651617|6.972984|3.983631|0.075097|2.602149|3.997216|5.529162|8.796319|17.571896|6.944053|4.632786|2.229724|4.164908|1.904204|2.437460|0.053393|1.657874|1.648564|0.042793|1.732779|1.560727|1.402944|1.330280|1.382088|1.531833|1.643652|10.234054|0.046257|0.042725|0.042126|0.051226|0.046581|0.050876|0.057069|0.063533|0.055396|0.144679|0.139942|0.212963|0.301981|0.500000|
|1.753137|1.913031|2.100327|2.279320|3.383439|2.955433|3.644737|6.348946|4.249513|8.529561|4.434220|0.083520|2.811339|4.265613|6.987688|8.755478|17.561472|5.484852|4.829632|2.256207|4.122374|1.919986|2.417871|0.052398|1.627275|1.650543|0.043097|1.760595|1.542393|1.387416|1.306298|1.345385|1.484680|1.605270|9.909809|0.050964|0.045979|0.045746|0.056048|0.049651|0.054117|0.062659|0.068350|0.057741|0.217032|0.169554|0.214292|0.301071|0.302202|0.500000|
|1.888363|2.159204|2.436347|2.880502|4.532569|3.809402|5.061288|7.285551|4.065591|6.691439|4.576509|0.081418|3.224885|4.821513|6.640981|8.738269|6.869520|17.486893|8.066670|3.099193|5.822902|2.553286|3.192893|0.070980|2.169733|2.057429|0.052928|2.118848|1.911993|1.688216|1.575214|1.628841|1.826164|2.005546|11.801307|0.053080|0.049925|0.048865|0.062521|0.057576|0.062924|0.069516|0.086187|0.074751|0.138431|0.195227|0.173272|0.202201|0.172355|0.139655|0.500000|
|2.004306|2.287514|2.680465|3.168830|5.357990|4.749714|6.273630|9.147282|5.182634|8.120267|5.848511|0.101731|4.075726|5.933749|6.726121|8.710315|5.470388|17.541737|8.533547|3.766382|7.523017|2.943654|3.727124|0.085408|2.450393|2.397899|0.060288|2.513996|2.227122|1.922720|1.785820|1.866974|2.140915|2.384532|13.352541|0.056525|0.053628|0.051051|0.064790|0.060564|0.070383|0.077212|0.091255|0.080764|0.138469|0.166652|0.211300|0.138953|0.141088|0.122240|0.299349|0.500000|
|1.715393|1.917288|2.172224|2.481634|3.950487|3.351765|4.143395|6.348369|3.969106|6.893831|4.484657|0.082227|3.044158|4.630025|5.451057|8.817241|6.893133|17.573114|5.792405|2.804791|5.474838|2.328758|3.014470|0.067888|2.040784|1.984928|0.050586|2.061080|1.886289|1.664886|1.573852|1.653108|1.868974|2.023416|12.099513|0.048514|0.045927|0.044333|0.054633|0.051045|0.057341|0.062535|0.071890|0.064451|0.123376|0.138183|0.215070|0.167534|0.208271|0.141272|0.303314|0.303256|0.500000|
|2.829890|3.574334|4.324036|6.358482|10.711776|7.584070|9.562790|8.098338|4.343733|6.230384|5.660552|0.095026|4.840218|7.070783|4.993324|4.166527|3.343280|4.664583|26.058956|6.112355|9.706623|4.554558|4.923218|0.106339|3.195311|2.949983|0.076313|3.018704|2.528401|2.175957|1.936597|1.936294|2.169439|2.518501|13.436906|0.077036|0.073667|0.071051|0.103423|0.095767|0.105670|0.116235|0.202103|0.159741|0.112599|0.156084|0.101746|0.096063|0.082312|0.083707|0.139896|0.148990|0.104684|0.500000|
|2.415565|2.897843|3.366518|4.312079|6.910354|5.905455|9.391080|10.201654|4.865774|7.178588|5.647579|0.095051|4.291183|6.135712|7.499649|6.132580|4.662095|7.083809|26.094238|4.269844|7.478082|3.335569|3.890501|0.085204|2.574480|2.440853|0.063066|2.533422|2.172285|1.894270|1.723479|1.748330|1.957931|2.216059|12.380853|0.067437|0.062785|0.061570|0.085248|0.076463|0.083544|0.095370|0.136836|0.107988|0.150104|0.262062|0.135158|0.137294|0.109845|0.110850|0.231366|0.209987|0.142363|0.317972|0.500000|
|3.164026|3.969745|4.802697|6.327640|9.098092|4.514414|3.790951|4.082136|2.736451|4.157496|4.091640|0.075135|3.777139|6.848177|2.551743|2.333411|2.006938|2.536394|5.324708|8.844405|11.438570|17.630762|12.344034|0.203981|7.883593|5.646351|0.153025|4.760771|4.184284|3.506057|2.863836|2.692410|2.958809|3.676613|17.524552|0.079814|0.089468|0.078631|0.099614|0.120484|0.141252|0.110561|0.139793|0.229275|0.064122|0.072775|0.062289|0.056058|0.052262|0.052391|0.071513|0.079856|0.063882|0.132206|0.094303|0.500000|
|3.906840|4.807721|6.325987|6.924002|9.399469|4.724157|3.674736|4.053757|2.846730|4.312090|4.478754|0.083729|4.315128|8.570024|2.474115|2.228656|1.915832|2.337368|4.769479|8.678145|10.794065|17.695814|12.260257|0.188031|6.225480|7.409767|0.212273|6.891127|4.703484|3.872663|3.042870|2.798776|3.060900|3.904559|17.923146|0.097210|0.116099|0.092889|0.111447|0.142721|0.221508|0.139058|0.139262|0.222273|0.063559|0.069107|0.060645|0.052834|0.049727|0.050863|0.064440|0.073150|0.059004|0.110868|0.083705|0.302864|0.500000|
|2.530889|2.882473|3.220784|3.559579|5.025153|2.955685|2.586732|3.007475|2.101832|3.315097|3.137450|0.060102|2.737598|5.176044|1.943851|1.840495|1.623362|1.991304|3.551417|4.614655|7.535766|7.017466|12.313372|0.180381|17.634503|6.833709|0.212676|4.575873|5.628480|5.173945|3.967790|3.457453|3.574546|4.373093|21.638443|0.064122|0.074507|0.064784|0.072131|0.087866|0.099375|0.078178|0.084891|0.114656|0.049899|0.054585|0.050064|0.045048|0.043137|0.042720|0.055559|0.061551|0.051906|0.082195|0.066343|0.208712|0.177442|0.500000|
|2.166689|2.420898|2.753610|3.042264|4.581310|2.833204|2.515903|2.979014|2.101325|3.337285|3.127841|0.060350|2.678153|5.040038|1.930123|1.871387|1.642291|2.054637|3.414806|4.335948|7.931311|5.619756|12.287745|0.220083|17.707736|7.052751|0.179621|4.594851|7.527029|6.489544|5.096990|4.622719|4.945953|6.159963|27.303573|0.056376|0.063341|0.055424|0.061712|0.071135|0.083937|0.069563|0.074168|0.092569|0.049323|0.053478|0.051432|0.045170|0.044113|0.042989|0.056634|0.064158|0.054328|0.077780|0.064948|0.152585|0.133574|0.299482|0.500000|
|2.332730|2.713373|3.098835|3.664014|5.527823|3.253978|2.920121|3.342967|2.280719|3.572165|3.341111|0.062942|2.899551|5.269266|2.165400|2.078373|1.813429|2.318850|4.117958|5.308605|9.200151|7.180383|12.340516|0.224981|17.645342|5.540998|0.144556|4.107701|4.901392|4.183659|3.478541|3.292747|3.603080|4.390760|21.063926|0.060217|0.066734|0.059665|0.069984|0.080786|0.091554|0.076706|0.089415|0.116455|0.054542|0.061036|0.056067|0.050444|0.048322|0.047029|0.065137|0.072812|0.060382|0.097702|0.077639|0.234923|0.152878|0.298962|0.300129|0.500000|
|2.864296|2.961630|3.602701|3.374386|5.082884|3.381778|2.748810|3.371883|2.594246|4.101280|4.263744|0.087161|3.781988|8.507040|2.080217|1.948744|1.687423|1.999571|3.357976|4.426472|7.798150|4.804920|7.509131|0.143094|4.115309|8.991367|0.213358|17.598849|7.068532|5.502965|4.220535|3.888304|4.327427|5.750794|23.522324|0.077201|0.088972|0.069550|0.071889|0.080992|0.122734|0.096393|0.079198|0.091684|0.054947|0.055573|0.055462|0.045272|0.044673|0.045507|0.053072|0.062206|0.052175|0.071952|0.062033|0.106197|0.145682|0.109866|0.111257|0.096164|0.500000|
|3.643886|3.962966|5.314185|4.870217|7.420949|4.579140|3.464257|4.059480|3.066321|4.677694|5.171567|0.101471|5.042905|12.012543|2.428257|2.208443|1.885429|2.259879|4.163226|6.531725|10.168987|7.076923|9.101095|0.166343|4.519661|8.674617|0.212371|17.633471|5.471146|4.265275|3.339217|3.120523|3.501810|4.617679|19.617611|0.096816|0.112778|0.085075|0.093083|0.106836|0.198767|0.137044|0.106929|0.129063|0.063566|0.065371|0.062034|0.050868|0.049194|0.050699|0.060358|0.070923|0.057705|0.090509|0.074486|0.141819|0.238393|0.121229|0.112126|0.108372|0.303277|0.500000|
|2.790432|3.024744|3.878952|3.893596|6.540772|4.414154|3.460253|4.164175|3.200051|4.915296|5.400566|0.107491|5.020583|11.388319|2.486455|2.336238|1.967851|2.431104|4.108476|6.214405|12.138769|5.849490|9.200066|0.202137|4.512425|8.728783|0.172757|17.637209|6.740917|4.673601|3.769679|3.755247|4.596118|6.612724|22.895857|0.076185|0.083091|0.067372|0.074999|0.081487|0.126774|0.105634|0.090679|0.102787|0.064422|0.065608|0.066828|0.052393|0.051951|0.052502|0.063644|0.077806|0.062890|0.088120|0.075189|0.122772|0.158281|0.111609|0.119524|0.109298|0.302135|0.303206|0.500000|
|2.182782|2.287720|2.535512|2.536082|3.628434|2.342253|2.048590|2.511169|1.845559|2.985260|2.811454|0.056215|2.371115|4.706428|1.629056|1.563833|1.392181|1.649259|2.682063|3.162726|5.583372|3.883598|6.897634|0.121844|5.214760|7.013778|0.227730|4.978019|8.894883|17.706541|8.965834|5.673452|4.955619|5.645491|31.704579|0.056896|0.066559|0.055972|0.056980|0.066598|0.080662|0.065083|0.061793|0.074546|0.042775|0.044615|0.043688|0.037990|0.037376|0.037200|0.044884|0.050462|0.043812|0.058837|0.050894|0.097930|0.110726|0.152611|0.164010|0.112326|0.145040|0.117000|0.116496|0.500000|
|1.715612|1.779935|1.947398|1.966078|2.846890|1.914631|1.726884|2.170251|1.604905|2.645756|2.400170|0.048525|1.951733|3.784743|1.434712|1.406614|1.265852|1.488263|2.269880|2.420717|4.453168|2.741373|4.649234|0.090649|3.596993|4.091966|0.114328|3.387490|5.627685|8.900524|17.753932|8.928700|5.641209|4.954953|53.861058|0.045571|0.051306|0.044604|0.045447|0.051075|0.059861|0.051315|0.049360|0.056775|0.037815|0.039085|0.039576|0.034414|0.034401|0.033832|0.040333|0.045160|0.040223|0.049074|0.043936|0.071235|0.075344|0.098566|0.118764|0.085267|0.099779|0.080987|0.087789|0.216073|0.500000|
|1.683295|1.786683|2.042438|2.135355|3.328939|2.343586|2.136763|2.727649|2.040219|3.363230|3.048930|0.061731|2.429213|4.613085|1.783883|1.803954|1.585470|1.949979|2.749689|2.914575|5.968178|2.954561|5.089934|0.115927|3.531440|4.080432|0.096190|3.752447|5.627480|4.959235|5.643743|8.919552|17.753977|8.915587|53.900162|0.045834|0.049059|0.043064|0.046440|0.049773|0.061412|0.055443|0.054064|0.059537|0.046346|0.047495|0.051794|0.042309|0.043583|0.041879|0.051418|0.060676|0.053543|0.058604|0.053891|0.074627|0.075942|0.085472|0.114366|0.089519|0.103027|0.086420|0.113984|0.107618|0.124231|0.500000|
|2.115670|2.299021|2.753518|2.929083|4.824168|3.303829|2.862195|3.522349|2.624543|4.167904|4.073673|0.080757|3.438446|6.706087|2.207866|2.179130|1.858515|2.362580|3.594734|4.596131|10.112884|4.550657|8.580249|0.220983|4.977442|6.919677|0.139605|6.431033|8.847304|5.639539|4.950946|5.673775|8.996417|17.696595|31.744978|0.057391|0.061813|0.052967|0.058902|0.063667|0.084485|0.074170|0.071748|0.080926|0.056571|0.058596|0.062294|0.049556|0.050191|0.048870|0.061993|0.075810|0.063045|0.077740|0.068542|0.106783|0.112217|0.113262|0.151522|0.121661|0.156049|0.135468|0.219945|0.123685|0.107540|0.217004|0.500000|
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