Version2.0
2020-01-13T13:14:21Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
06-Nov-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCOc1cccc(c1)[C@H]2c3c(n[nH]c3C(=O)N2Cc4ccc(cc4)C)c5cc(cc(c5O)C)C C39912385
RHF
6-31G(d)
(6D,7F)
CCCOc1cccc(c1)[C@H]2c3c(n[nH]c3C(=O)N2Cc4ccc(cc4)C)c5cc(cc(c5O)C)C
C01[X(C30H31N3O3)]
195
C1
602
CCCOc1cccc(c1)[C@H]1c2c(n[nH]c2C(=O)N1Cc1ccc(cc1)C)c1cc(C)cc(c1O)C
CCCOc1cccc(c1)[C@H]1c2c(n[nH]c2C(=O)N1Cc1ccc(cc1)C)c1cc(C)cc(c1O)C
CCCOc1cccc(c1)[C@@H]2N(Cc3ccc(C)cc3)C(=O)c4[nH]nc(c5cc(C)cc(C)c5O)c24
InChIKey=MKSLKZSSPAFSAP-NDEPHWFRSA-N
InChI=1S/C30H31N3O3/c1-5-13-36-23-8-6-7-22(16-23)28-25-26(24-15-19(3)14-20(4)29(24)34)31-32-27(25)30(35)33(28)17-21-11-9-18(2)10-12-21/h6-12,14-16,28,34H,5,13,17H2,1-4H3,(H,31,32)/t28-/m0/s1
InChI=1/C30H31N3O3/c1-5-13-36-23-8-6-7-22(16-23)28-25-26(24-15-19(3)14-20(4)29(24)34)31-32-27(25)30(35)33(28)17-21-11-9-18(2)10-12-21/h6-12,14-16,28,34H,5,13,17H2,1-4H3,(H,31,32)/t28-/m0/s1/f/h32H
CCCOc1cccc(c1)[C@H]2c3c(n[nH]c3C(=O)N2Cc4ccc(cc4)C)c5cc(cc(c5O)C)C
C01[X(C30H31N3O3)]
195
C01
602
CCCOc1cccc(c1)[C@H]1c2c(n[nH]c2C(=O)N1Cc1ccc(cc1)C)c1cc(C)cc(c1O)C
CCCOc1cccc(c1)[C@@H]1N(Cc2ccc(cc2)C)C(=O)[C@@H]2[C@H]1[C@@H](NN2)c1cc(C)cc(c1O)C
CCCOc1cccc(c1)[C@H]2[C@H]3[C@H](NN[C@H]3c4cc(C)cc(C)c4O)C(=O)N2Cc5ccc(C)cc5
InChIKey=ODPKMQOMVAMCEC-UNFRKHOWSA-N
InChI=1S/C30H35N3O3/c1-5-13-36-23-8-6-7-22(16-23)28-25-26(24-15-19(3)14-20(4)29(24)34)31-32-27(25)30(35)33(28)17-21-11-9-18(2)10-12-21/h6-12,14-16,25-28,31-32,34H,5,13,17H2,1-4H3/t25-,26+,27+,28+/m1/s1
InChI=1/C30H35N3O3/c1-5-13-36-23-8-6-7-22(16-23)28-25-26(24-15-19(3)14-20(4)29(24)34)31-32-27(25)30(35)33(28)17-21-11-9-18(2)10-12-21/h6-12,14-16,25-28,31-32,34H,5,13,17H2,1-4H3/t25-,26+,27+,28+/m1/s1
3788.2070566524
-1542.0382896
1-A
19921.5032
128
474
602
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10.67331
2.5471 3.8105 -0.4770
4.6081
|XX|YY|ZZ|XY|XZ|YZ|
-220.1989 -199.7320 -207.1426 8.4494 -8.0730 3.2382
|XX|YY|ZZ|XY|XZ|YZ|
-11.1744 9.2925 1.8819 8.4494 -8.0730 3.2382
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
90.6021 83.6026 0.1364 -37.1114 61.1356 -23.7643 22.8864 -1.2729 -41.6147 14.0195
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-16031.8468 -9479.4318 -1359.7546 -181.8518 -210.8947 526.4874 191.8405 9.7256 -5.7915 -4127.5671 -2926.3635 -1886.5531 41.1437 -57.4713 13.1188
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481.23654
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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|
10.0471 13.7371 16.2109 20.7813 33.5267 37.9360 42.8755 46.1549 61.4123 67.5403 74.1941 90.3424 98.5463 99.6324 110.3746 135.0212 150.7121 160.4301 162.9764 169.9836 179.0715 215.5998 227.8531 233.7724 248.6014 262.7882 269.9780 275.3710 289.2495 317.0101 321.5833 330.4933 349.4376 354.3550 362.5129 376.1722 398.3127 409.0902 418.9931 438.0416 458.5608 503.1087 507.8038 512.0820 519.1682 538.8426 550.7105 565.0316 589.3304 600.3612 629.4354 631.9459 655.6387 659.5396 671.0619 684.5429 705.4185 716.3517 724.3108 767.3752 775.2093 787.9042 810.3480 820.2628 829.6183 836.1486 843.5168 847.8543 869.8849 889.2385 895.5431 903.7716 931.0831 934.1370 959.1029 980.2283 981.8032 985.7204 986.1145 1004.3550 1011.7681 1024.9438 1039.8586 1047.2465 1050.5047 1079.9037 1081.5394 1096.5563 1098.6122 1105.0627 1109.4547 1116.5835 1119.0824 1120.9210 1171.9064 1173.2495 1174.8156 1180.0650 1187.9905 1196.8524 1207.8446 1231.1449 1233.7475 1242.7592 1255.0787 1257.4551 1281.9170 1292.3408 1301.8590 1303.6629 1309.6814 1314.4030 1327.9979 1333.8215 1339.7300 1349.6647 1375.7827 1394.6688 1412.3731 1429.9636 1434.5285 1439.0559 1448.0103 1449.8380 1450.1959 1470.6494 1480.9995 1494.6867 1521.9366 1528.7200 1541.5881 1566.7710 1567.4552 1567.9729 1569.3497 1572.5532 1585.4738 1586.8910 1590.1031 1623.7338 1626.3778 1626.5665 1629.8861 1631.9308 1633.8709 1636.5966 1638.6319 1641.5586 1645.1501 1651.9662 1655.1540 1664.6657 1665.1798 1680.5687 1695.0246 1722.6692 1773.7464 1775.4412 1791.1083 1804.4059 1817.5159 1827.1834 1828.2701 1971.6723 3195.1480 3197.1120 3201.5927 3202.9406 3211.9955 3218.2872 3220.6335 3231.7514 3244.1995 3247.1357 3247.6267 3252.8218 3270.3786 3273.9245 3274.2008 3277.0825 3277.9797 3281.7498 3293.2204 3346.1166 3348.1744 3349.3642 3367.8739 3369.9400 3370.2375 3388.5948 3391.8585 3407.1573 3409.1369 3925.4721 3978.4895
4.4634 4.4767 4.5331 4.1997 1.0930 4.0680 3.7787 3.6432 4.7774 1.1062 4.0610 3.2342 4.1585 2.3435 4.9622 4.5306 2.7451 1.2258 4.3093 4.3291 3.4289 4.2956 5.0822 3.4152 1.2768 4.6106 3.9848 3.4729 4.7055 4.3552 4.8166 3.7880 3.2179 3.9626 4.6159 4.3067 4.3918 2.3882 5.3156 6.1097 2.9514 5.1453 1.6232 2.9751 3.3966 4.1374 4.3965 4.1843 3.0148 1.2393 3.1405 4.3684 7.0494 5.3574 4.2526 4.2664 6.6053 6.2442 4.6244 2.6052 3.5737 5.4555 3.1845 3.3432 1.1083 5.9960 5.3505 5.5239 5.8442 1.7625 2.9254 6.3827 1.8724 5.3525 1.2677 1.4326 1.5473 1.6130 1.4880 1.4112 1.8776 1.3392 3.5293 3.2506 4.4317 1.4188 5.8167 1.6151 1.6120 1.3283 1.6759 1.3706 2.6435 2.7615 1.4766 1.5317 1.5061 4.0507 2.8449 2.0426 1.7230 3.1420 2.9982 2.5516 2.6667 2.9104 3.2721 1.8166 1.9549 1.6014 2.6985 1.2560 2.2674 1.9789 2.4376 1.7266 1.8390 1.2034 3.4140 2.5415 4.3588 4.0822 1.6971 1.0799 1.7742 1.3668 1.3828 1.4593 1.3688 1.6792 2.0620 1.2658 1.2441 1.2741 1.4356 2.1200 1.5735 1.9426 2.2714 1.9974 1.4061 1.5067 1.1173 1.0452 1.0612 2.2972 1.0564 1.0996 1.0408 1.4980 1.1089 2.0995 2.0691 1.1765 2.4640 4.9907 7.2216 5.5783 5.4708 5.3880 5.7000 5.4926 5.6234 12.0414 1.0515 1.0392 1.0377 1.0420 1.0358 1.0852 1.0618 1.1074 1.0622 1.1012 1.1050 1.1024 1.1022 1.1059 1.1015 1.1017 1.1021 1.1043 1.1059 1.0915 1.0905 1.0887 1.0890 1.0952 1.0919 1.0945 1.0947 1.0899 1.0939 1.0830 1.0663
0.0003 0.0005 0.0007 0.0011 0.0007 0.0034 0.0041 0.0046 0.0106 0.0030 0.0132 0.0156 0.0238 0.0137 0.0356 0.0487 0.0367 0.0186 0.0674 0.0737 0.0648 0.1176 0.1555 0.1100 0.0465 0.1876 0.1711 0.1552 0.2320 0.2579 0.2935 0.2438 0.2315 0.2932 0.3574 0.3591 0.4105 0.2355 0.5498 0.6907 0.3657 0.7673 0.2466 0.4597 0.5394 0.7078 0.7856 0.7871 0.6169 0.2632 0.7331 1.0279 1.7854 1.3730 1.1283 1.1779 1.9366 1.8879 1.4294 0.9039 1.2653 1.9954 1.2321 1.3253 0.4494 2.4699 2.2430 2.3396 2.6056 0.8211 1.3823 3.0716 0.9564 2.7519 0.6871 0.8110 0.8787 0.9234 0.8525 0.8387 1.1324 0.8289 2.2485 2.1005 2.8815 0.9748 4.0088 1.1443 1.1463 0.9557 1.2154 1.0068 1.9505 2.0443 1.1948 1.2423 1.2247 3.3235 2.3656 1.7239 1.4810 2.8059 2.6889 2.3219 2.4749 2.7114 3.1681 1.7876 1.9521 1.6035 2.7271 1.2785 2.3560 2.0743 2.5778 1.8530 2.0509 1.3792 4.0124 3.0619 5.2849 4.9808 2.0965 1.3374 2.1983 1.7417 1.7869 1.9209 1.8680 2.3121 2.8872 1.8308 1.8009 1.8455 2.0831 3.0888 2.3304 2.8822 3.3837 3.1027 2.1914 2.3487 1.7487 1.6401 1.6691 3.6251 1.6712 1.7459 1.6598 2.4086 1.7899 3.4278 3.3802 1.9577 4.1710 8.7260 13.3866 10.3601 10.3405 10.3358 11.0939 10.8041 11.0747 27.5801 6.3246 6.2586 6.2668 6.2982 6.2959 6.6222 6.4892 6.8146 6.5865 6.8408 6.8669 6.8721 6.9458 6.9842 6.9574 6.9707 6.9771 7.0071 7.0663 7.2001 7.2028 7.1961 7.2775 7.3283 7.3074 7.4044 7.4204 7.4548 7.4906 9.8328 9.9446
0.1662 0.0231 0.0340 0.0837 0.1031 0.1410 0.0796 1.4898 0.1093 0.1248 0.3948 0.2013 0.3613 0.0122 0.3739 3.4496 3.0184 1.4781 1.1294 0.1792 3.0804 0.8207 0.3426 0.2729 0.2866 5.0906 0.2743 0.5254 2.0324 5.4436 1.5382 0.8921 3.2663 4.6319 1.2242 0.1711 0.7515 3.3063 0.0636 3.2557 0.2195 4.5213 65.3887 4.4635 9.3795 2.5698 3.1791 3.2559 3.1337 129.0970 2.8570 13.2107 4.4628 4.7159 34.6148 15.3963 1.8609 4.4550 1.0697 6.0349 5.8675 14.6653 18.6652 17.0524 0.5291 29.6014 3.4455 40.3890 27.6225 19.0837 25.5442 10.7044 13.1233 9.9958 0.7798 11.9944 37.1453 6.2208 19.6883 15.9722 6.1809 0.8908 4.9929 17.5710 7.3875 3.6093 1.3950 12.8997 18.5993 1.0262 32.2239 3.1344 2.9977 3.9613 0.4724 2.7719 3.5297 27.5545 89.9106 2.0742 3.3920 59.1895 30.4414 76.7198 15.7608 16.4695 58.5727 36.2520 10.5874 2.5423 1.5262 6.4822 15.2450 23.3373 3.9503 111.9959 9.9310 0.6691 28.0343 4.2065 449.7628 47.7296 65.0192 0.7800 41.1449 4.8634 29.6942 9.1150 198.9141 115.9264 8.3547 1.4816 13.6094 14.8632 40.3217 64.5085 93.8426 25.9797 55.8267 31.4416 23.2712 25.3413 13.3128 4.7830 3.2749 27.7984 0.1955 7.5647 5.9096 15.3004 2.6732 108.0239 29.9793 0.1670 21.0881 1.9990 90.0024 3.5732 87.2537 44.2520 80.7757 3.0834 16.3935 671.0269 6.1945 47.4701 42.8241 60.5397 46.6079 16.2844 23.8005 17.8547 28.0701 31.5093 1.7156 31.8329 24.4574 103.8530 54.1392 22.4937 24.3187 26.5181 9.2816 29.6052 24.0670 15.5993 12.7479 22.3988 3.6183 2.6608 12.4829 12.2102 12.5954 200.4794 367.7907
3.3719 4.0806 1.0117 1.6907 0.2249 3.0326 5.2813 0.5904 1.9271 0.2486 0.2378 1.3549 1.8034 0.7167 2.4255 0.5293 0.0759 0.5065 0.7197 0.6704 0.2493 1.4402 1.5552 4.1112 0.6435 1.2882 0.8656 1.3468 3.0700 1.8133 4.5037 0.2367 4.7439 2.1801 0.5028 0.1777 1.5381 1.2495 2.9941 1.2703 0.0672 6.1582 0.5385 1.0358 2.1561 0.2405 2.9590 6.7448 0.6561 0.9728 1.1602 3.6983 0.7184 1.0164 0.7374 1.6281 5.4453 3.8012 0.6927 0.4048 0.9580 1.0740 1.4553 2.5065 0.0320 2.0870 3.7940 0.7655 6.0813 1.6040 28.7888 20.6578 8.4660 4.1003 3.1529 3.4789 0.3679 8.3086 3.6349 1.2243 1.8275 4.3419 0.7432 1.8903 9.4685 3.6203 23.9031 2.6796 2.7940 0.5138 5.3319 0.8427 8.4788 1.2855 1.4079 0.2444 0.7603 4.0164 4.5714 0.3999 0.6494 12.5936 10.6272 4.1273 2.7030 9.3928 2.0659 2.4889 3.5783 2.3557 10.7331 1.8677 2.0650 1.4601 0.8570 8.9455 7.7666 0.2159 6.6597 11.2567 15.8788 29.7276 2.6278 23.5114 20.8244 1.8547 7.6138 8.7148 4.3662 30.1767 60.6945 17.2130 1.6686 10.4906 22.0745 15.7153 2.2547 10.4347 5.8071 34.6843 19.4885 10.3806 19.9950 18.6112 15.4942 150.3124 31.5353 15.1888 21.2881 15.0207 0.6193 0.1056 37.5512 7.1144 0.9133 15.1725 13.9360 7.6980 14.5390 44.0660 10.6395 46.4803 73.5510 35.1243 8.2795 148.9893 156.3103 162.8193 164.9616 32.2729 74.0115 82.0543 72.9928 103.0418 41.3693 103.0437 87.7185 13.8575 107.9212 55.1582 58.1951 71.1422 53.1129 105.4691 82.3829 45.0196 28.6321 73.1057 78.6595 65.1418 45.6568 88.1456 104.2851 117.8865 70.0947
0.7381 0.7054 0.6985 0.7201 0.7466 0.7437 0.7489 0.7291 0.7056 0.4889 0.7070 0.7479 0.6392 0.7141 0.7364 0.6957 0.5669 0.7469 0.6256 0.2651 0.5448 0.6433 0.5079 0.7121 0.7478 0.5729 0.3998 0.7330 0.3722 0.3958 0.2088 0.5436 0.7421 0.4426 0.7438 0.3919 0.2075 0.5113 0.7367 0.3924 0.7421 0.6148 0.7479 0.7099 0.3372 0.1296 0.4627 0.1103 0.4363 0.6651 0.1945 0.3998 0.6620 0.1662 0.5750 0.5207 0.7491 0.2377 0.6015 0.6254 0.4066 0.3597 0.7491 0.1646 0.6432 0.4791 0.1035 0.0675 0.7174 0.1303 0.1164 0.1105 0.0458 0.6528 0.7322 0.5084 0.6114 0.2471 0.5184 0.7217 0.6417 0.6159 0.6123 0.5105 0.2272 0.4061 0.0908 0.3849 0.7394 0.7310 0.2963 0.6822 0.5794 0.7340 0.6189 0.4703 0.4449 0.4917 0.7316 0.7476 0.5094 0.3817 0.1622 0.6454 0.5195 0.2706 0.6602 0.5849 0.3774 0.7500 0.1709 0.7075 0.4646 0.3430 0.3147 0.5119 0.5056 0.7364 0.6096 0.3453 0.6988 0.4051 0.2749 0.7357 0.2935 0.2059 0.4976 0.6514 0.2090 0.3499 0.3259 0.5323 0.6541 0.6723 0.3461 0.2153 0.4054 0.3050 0.7004 0.2280 0.6026 0.6317 0.7306 0.7388 0.7175 0.3242 0.6835 0.7287 0.7499 0.3588 0.3057 0.6045 0.1747 0.6664 0.7499 0.2311 0.7488 0.7460 0.6456 0.4803 0.7162 0.5215 0.5129 0.1423 0.5168 0.0622 0.0480 0.0118 0.0262 0.2072 0.1583 0.7499 0.0501 0.7488 0.7499 0.7245 0.7474 0.6180 0.5425 0.7438 0.7478 0.7257 0.5049 0.3118 0.3897 0.6959 0.6981 0.1809 0.2816 0.1496 0.2480 0.2795 0.1849 0.2542 0.1683
0.8493 0.8273 0.8225 0.8373 0.8549 0.8530 0.8564 0.8433 0.8274 0.6568 0.8283 0.8557 0.7799 0.8332 0.8482 0.8205 0.7236 0.8551 0.7697 0.4191 0.7053 0.7829 0.6736 0.8318 0.8557 0.7285 0.5712 0.8459 0.5424 0.5671 0.3454 0.7043 0.8520 0.6136 0.8530 0.5631 0.3436 0.6767 0.8484 0.5637 0.8519 0.7615 0.8558 0.8303 0.5044 0.2294 0.6327 0.1986 0.6075 0.7988 0.3256 0.5713 0.7966 0.2851 0.7301 0.6848 0.8566 0.3841 0.7512 0.7695 0.5781 0.5291 0.8565 0.2826 0.7829 0.6478 0.1875 0.1265 0.8355 0.2305 0.2085 0.1991 0.0876 0.7899 0.8454 0.6741 0.7588 0.3963 0.6828 0.8383 0.7818 0.7623 0.7595 0.6759 0.3703 0.5777 0.1664 0.5558 0.8502 0.8446 0.4572 0.8111 0.7337 0.8466 0.7646 0.6397 0.6158 0.6593 0.8450 0.8556 0.6750 0.5525 0.2791 0.7845 0.6838 0.4260 0.7954 0.7381 0.5480 0.8571 0.2919 0.8287 0.6344 0.5108 0.4788 0.6772 0.6716 0.8482 0.7575 0.5134 0.8227 0.5767 0.4313 0.8477 0.4538 0.3415 0.6645 0.7889 0.3457 0.5184 0.4916 0.6948 0.7909 0.8040 0.5143 0.3543 0.5770 0.4675 0.8238 0.3714 0.7520 0.7743 0.8443 0.8497 0.8355 0.4897 0.8120 0.8431 0.8571 0.5281 0.4683 0.7535 0.2974 0.7998 0.8571 0.3754 0.8564 0.8546 0.7847 0.6489 0.8346 0.6855 0.6780 0.2491 0.6815 0.1172 0.0917 0.0234 0.0510 0.3433 0.2734 0.8571 0.0954 0.8563 0.8571 0.8403 0.8555 0.7639 0.7034 0.8531 0.8557 0.8411 0.6710 0.4754 0.5609 0.8207 0.8222 0.3063 0.4394 0.2603 0.3974 0.4369 0.3121 0.4054 0.2881
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 8 6 6 6 6 6 6 6 1 6 6 7 7 1 6 6 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 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 1 1 1
12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 14.00307 14.00307 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 1.00783 1.00783 1.00783
14512.2313 22273.7492 33742.4003
0.99999 0.00217 -0.00338 -0.00215 0.99997 0.00674 0.00339 -0.00673 0.99997
1
0.00597 0.00389 0.00257
0.12436 0.08103 0.05349
14.46 19.76 23.32 29.90 48.24 54.58 61.69 66.41 88.36 97.18 106.75 129.98 141.79 143.35 158.80 194.27 216.84 230.82 234.49 244.57 257.64 310.20 327.83 336.35 357.68 378.09 388.44 396.20 416.17 456.11 462.69 475.51 502.76 509.84 521.58 541.23 573.08 588.59 602.84 630.24 659.77 723.86 730.62 736.77 746.97 775.27 792.35 812.95 847.92 863.79 905.62 909.23 943.32 948.93 965.51 984.90 1014.94 1030.67 1042.12 1104.08 1115.35 1133.62 1165.91 1180.18 1193.64 1203.03 1213.63 1219.87 1251.57 1279.42 1288.49 1300.33 1339.62 1344.01 1379.94 1410.33 1412.60 1418.23 1418.80 1445.04 1455.71 1474.67 1496.12 1506.75 1511.44 1553.74 1556.09 1577.70 1580.66 1589.94 1596.26 1606.51 1610.11 1612.76 1686.11 1688.04 1690.30 1697.85 1709.25 1722.00 1737.82 1771.34 1775.09 1788.05 1805.78 1809.20 1844.39 1859.39 1873.08 1875.68 1884.34 1891.13 1910.69 1919.07 1927.57 1941.87 1979.44 2006.62 2032.09 2057.40 2063.97 2070.48 2083.36 2085.99 2086.51 2115.94 2130.83 2150.52 2189.73 2199.49 2218.00 2254.23 2255.22 2255.96 2257.94 2262.55 2281.14 2283.18 2287.80 2336.19 2339.99 2340.27 2345.04 2347.98 2350.78 2354.70 2357.63 2361.84 2367.00 2376.81 2381.40 2395.08 2395.82 2417.96 2438.76 2478.54 2552.03 2554.46 2577.01 2596.14 2615.00 2628.91 2630.47 2836.80 4597.11 4599.93 4606.38 4608.32 4621.35 4630.40 4633.77 4649.77 4667.68 4671.90 4672.61 4680.09 4705.35 4710.45 4710.84 4714.99 4716.28 4721.71 4738.21 4814.32 4817.28 4818.99 4845.62 4848.59 4849.02 4875.43 4880.13 4902.14 4904.99 5647.88 5724.16
0.594884
0.626714
0.627658
0.525992
-1541.443406
-1541.411575
-1541.410631
-1541.512297
3.409894D-04
MUNgauss
RevisionA2.0
retrievium
13-Jan-2020
DUDE CCCOc1cccc(c1)[C@H]2c3c(n[nH]c3C(=O)N2Cc4ccc(cc4)C)c5cc(cc(c5O)C)C C39912385
RHF
6-31G(d)
(6D,10F)
C1
481.236542
|X|Y|Z|
85.820523 107.272721 32.386143
66.805655
27
|36.858105|
|12.466440|36.858105|
|7.537241|12.547850|36.858105|
|5.100045|8.060919|13.550854|73.516695|
|3.888024|5.222890|7.980037|25.129671|36.858105|
|3.597580|4.392301|6.686856|13.987769|13.787166|36.858105|
|2.850155|3.332127|4.493414|9.246945|7.961503|13.673697|36.858105|
|2.517676|2.971054|3.776105|8.204884|6.843532|7.889176|13.852326|36.858105|
|2.612240|3.194792|3.970964|9.407980|7.891076|6.836641|7.965813|13.658401|36.858105|
|3.146521|4.085913|5.247658|14.596803|13.640868|7.935270|6.929263|7.950977|13.822189|36.858105|
|2.226894|2.667896|3.109502|7.027117|5.013039|4.422748|5.018587|7.498940|12.524301|7.610572|36.858105|
|2.272095|2.759166|3.128792|7.197840|4.836329|4.012166|4.215890|5.590302|8.952496|7.489164|17.546464|0.500000|
|1.977572|2.307751|2.648600|5.698137|3.914798|3.686650|4.309559|6.127002|7.397918|5.170536|12.591117|0.246208|36.858105|
|1.876812|2.159720|2.449295|5.127963|3.415121|3.281833|3.761989|4.868265|5.340160|4.200914|6.768385|0.163345|13.355926|36.858105|
|1.668843|1.886603|2.114238|4.314283|2.816638|2.772994|3.194480|3.989314|4.122227|3.329693|5.098922|0.124831|8.568741|14.484427|53.358707|
|1.622185|1.832117|2.054343|4.195648|2.751368|2.718793|3.173768|4.047494|4.156808|3.277476|5.412457|0.128041|8.739143|8.888265|19.474731|53.358707|
|1.500708|1.677605|1.865896|3.755332|2.427508|2.420502|2.803112|3.452761|3.472364|2.823101|4.315924|0.105294|6.045530|6.190684|12.813577|26.108080|0.500000|
|1.771360|2.030235|2.301531|4.811696|3.227651|3.134669|3.699388|5.029947|5.444875|4.025685|8.176686|0.175237|14.145649|8.683984|11.904255|19.507803|0.251093|36.858105|
|1.780777|2.043628|2.312735|4.842820|3.237162|3.126668|3.657049|4.916930|5.386430|4.041196|7.968363|0.173520|8.140620|5.356345|7.105638|9.868102|0.171564|12.907531|36.858105|
|1.633976|1.849463|2.067381|4.234460|2.762594|2.705698|3.119806|3.941499|4.124664|3.300863|5.368909|0.128047|5.451127|4.141249|5.828925|8.030570|0.158505|7.891320|15.895294|73.516695|
|2.020106|2.369349|2.718346|5.896780|4.047241|3.755964|4.325198|6.075436|7.627051|5.424425|12.903052|0.253593|8.283623|5.118456|6.096446|7.292865|0.125217|8.546263|14.014726|14.744819|53.358707|
|2.062140|2.420411|2.741791|5.909109|3.913315|3.575581|3.906993|4.949059|5.996866|5.006915|7.395577|0.187782|5.129866|3.707263|4.548082|5.244073|0.095806|5.238186|7.750394|11.794853|17.796437|36.858105|
|2.129634|2.467510|2.846768|5.962785|3.987208|3.850244|4.265900|5.088866|5.420798|4.664780|5.433510|0.133365|4.097139|3.151756|3.929278|4.451547|0.083275|4.178675|5.650483|9.421389|10.311863|12.557342|36.858105|
|2.416792|2.824600|3.290069|6.863167|4.495479|4.285887|4.423002|4.798192|5.100561|4.920624|4.580862|0.118193|3.472050|2.787071|3.428527|3.735422|0.070018|3.369171|4.129065|6.831514|7.299508|7.542198|13.774510|36.858105|
|2.388929|2.704121|3.147703|6.176079|3.936385|4.017736|4.123838|4.129335|4.040293|3.953331|3.559710|0.091656|2.888828|2.413869|3.022548|3.264819|0.062211|2.837957|3.354613|5.733582|5.459958|5.002477|7.896255|13.710823|36.858105|
|2.091232|2.310051|2.665702|5.114412|3.272023|3.477778|3.765538|3.795306|3.529974|3.298641|3.207800|0.081025|2.729319|2.309356|2.959784|3.239122|0.062701|2.770328|3.288214|5.824968|5.042561|4.399406|6.771268|7.892540|13.763759|36.858105|
|1.896909|2.102801|2.414308|4.712072|3.064339|3.237552|3.675889|3.948105|3.642822|3.225310|3.475144|0.085695|3.012263|2.509694|3.271253|3.683748|0.071886|3.182164|3.939228|7.241221|5.810344|5.011427|7.904796|6.921285|8.002168|13.661238|36.858105|
|1.909666|2.156298|2.474533|4.990554|3.301735|3.368369|3.876612|4.508907|4.350751|3.682004|4.391053|0.105888|3.683704|2.932227|3.799062|4.396582|0.084653|3.983876|5.384911|9.928934|8.170207|7.529677|13.662954|7.990953|6.906111|7.880173|13.806947|36.858105|
|1.993364|2.139966|2.436505|4.496356|2.794866|3.028564|3.211771|3.101365|2.849741|2.724097|2.589010|0.066321|2.280671|1.991976|2.579749|2.784588|0.054523|2.310437|2.642849|4.720735|3.919769|3.261393|4.405306|5.003159|7.536671|12.607346|7.549568|5.013843|36.858105|
|1.967205|2.263962|2.550592|5.297911|3.443444|3.275991|3.590271|4.307676|4.713357|4.077930|5.203187|0.137133|7.218091|12.884745|10.653457|7.297607|0.119793|5.219665|3.856732|5.613257|5.327026|3.075929|2.698353|2.490376|2.193956|2.078244|2.197906|2.492343|1.825579|36.858105|
|2.251949|2.653186|2.995905|6.397764|4.113038|3.715286|3.849387|4.476260|5.234899|4.933384|5.354955|0.150770|6.149413|7.670538|7.041837|5.616766|0.095232|4.366422|3.524718|5.148120|5.212841|3.119853|2.744707|2.609366|2.282959|2.113489|2.186429|2.464162|1.854170|13.615584|36.858105|
|2.317041|2.699017|2.975537|6.131142|3.722816|3.385158|3.354126|3.626428|4.054522|4.118562|3.943031|0.113002|4.259945|5.058269|5.336344|4.390308|0.077664|3.323888|2.812317|4.259318|4.127653|2.597831|2.348054|2.287422|2.044517|1.893845|1.929676|2.127149|1.692091|7.834296|13.851786|36.858105|
|2.048768|2.312024|2.515276|4.978856|2.996683|2.844225|2.875502|3.062636|3.256599|3.215734|3.222034|0.090310|3.614776|4.482697|5.107056|4.119921|0.074532|2.977156|2.503460|3.872379|3.548565|2.248656|2.058357|1.994248|1.812547|1.706886|1.748000|1.907088|1.545093|6.872870|8.038886|13.647140|36.858105|
|1.827060|2.039462|2.231096|4.395631|2.696915|2.623039|2.749751|2.988677|3.099615|2.926071|3.165329|0.086559|3.764314|5.017081|6.020879|4.620816|0.084005|3.182340|2.596147|4.033374|3.560447|2.219919|2.028444|1.931236|1.760144|1.681396|1.745982|1.910458|1.523010|7.851650|6.878635|7.841257|13.833466|36.858105|
|1.797069|2.023016|2.244038|4.502371|2.843191|2.774950|3.011656|3.426004|3.557055|3.191721|3.789922|0.100951|4.913204|7.568099|8.917866|6.147644|0.108003|4.078968|3.138360|4.780955|4.208375|2.530217|2.276222|2.120564|1.911047|1.834451|1.934793|2.150437|1.641813|13.654528|7.936237|6.800189|7.962128|13.594273|36.858105|
|1.610254|1.788270|1.973434|3.901465|2.455723|2.442062|2.691739|3.053693|3.079907|2.726739|3.333992|0.087500|4.375499|6.486965|9.622378|6.498854|0.119410|3.973669|3.040822|4.749334|3.910468|2.362218|2.141290|1.972893|1.795228|1.750995|1.867843|2.068129|1.577257|7.883625|5.204969|4.599167|5.312822|8.195584|14.184711|73.516695|
|1.635933|1.789677|1.932705|3.718203|2.247069|2.220251|2.323611|2.474210|2.511333|2.384852|2.558625|0.069831|2.986507|3.789331|4.937108|3.939762|0.074299|2.659988|2.221276|3.538881|2.998429|1.907101|1.766232|1.686189|1.558677|1.504395|1.561606|1.688304|1.380278|5.013855|4.452844|4.987850|7.548523|12.625972|7.587290|12.435369|36.858105|
|2.689103|3.193888|3.423336|7.036205|3.987475|3.472304|3.226739|3.338773|3.792925|4.215448|3.538318|0.104609|3.517879|3.808663|4.185191|3.640014|0.065552|2.825030|2.512642|3.859263|3.782260|2.480734|2.270783|2.275430|2.042843|1.863143|1.862022|2.030630|1.673917|4.983924|7.553955|12.604482|7.535815|5.001937|4.417242|5.991231|3.773149|36.858105|
|17.537075|8.761291|6.811262|8.310994|3.723862|3.567522|2.845407|2.485810|2.537471|3.006068|2.158961|0.060577|1.912274|1.801504|2.196596|2.153997|0.040829|1.731121|1.757798|2.886746|2.710137|2.054860|2.162954|2.488498|2.517933|2.202262|1.967021|1.951957|2.128466|1.862969|2.100452|2.128966|1.896721|1.715459|1.702875|2.737630|1.543534|2.408860|0.500000|
|17.537798|8.761766|6.811837|8.310958|3.726536|3.569181|2.847745|2.488845|2.540885|3.009397|2.161821|0.060773|1.951174|1.876941|2.273886|2.192637|0.041413|1.744183|1.733312|2.823736|2.651515|1.957864|2.016660|2.252709|2.230660|1.984770|1.817663|1.828495|1.900971|1.990066|2.277515|2.379259|2.124165|1.885763|1.835808|2.920025|1.695853|2.768984|0.301456|0.500000|
|17.566684|8.799611|5.492080|7.487600|3.298678|3.025781|2.477613|2.240305|2.345611|2.790306|2.047884|0.058586|1.831102|1.745553|2.125468|2.066910|0.039179|1.650011|1.659816|2.722733|2.545708|1.916256|1.960791|2.206939|2.174237|1.914808|1.747372|1.763266|1.831139|1.831036|2.087622|2.161239|1.926644|1.719638|1.683994|2.692872|1.550823|2.516676|0.302051|0.302054|0.500000|
|8.824274|17.550673|8.945700|13.133543|4.921721|4.042332|3.151232|2.879730|3.154623|4.045639|2.680600|0.077943|2.282454|2.105429|2.514117|2.468233|0.046224|2.024523|2.070186|3.347122|3.293007|2.531113|2.582179|3.009373|2.863462|2.401605|2.167930|2.227494|2.211295|2.172006|2.522275|2.520353|2.160272|1.925905|1.930625|3.053612|1.692641|2.933916|0.210001|0.172507|0.211952|0.500000|
|8.824409|17.551473|8.946935|13.132901|4.927803|4.044756|3.154405|2.884417|3.161116|4.053636|2.686010|0.078359|2.348987|2.227817|2.631100|2.526449|0.047070|2.045347|2.030750|3.250588|3.190059|2.357146|2.344665|2.619290|2.462474|2.128505|1.973750|2.050063|1.960696|2.379709|2.845059|2.965063|2.513229|2.174970|2.129687|3.311257|1.898296|3.662636|0.172504|0.210019|0.211949|0.303480|0.500000|
|6.855612|8.838649|17.533963|16.529455|7.103248|6.785183|4.599665|3.755931|3.807468|4.793000|2.981707|0.082162|2.619231|2.478699|2.911950|2.792475|0.051764|2.267373|2.234667|3.547055|3.512374|2.536959|2.620762|2.940909|2.837292|2.476625|2.277144|2.327662|2.289416|2.632427|3.099248|3.149498|2.685080|2.362308|2.344477|3.648022|2.048960|3.637059|0.168272|0.202917|0.140331|0.174165|0.213154|0.500000|
|6.856902|8.838796|17.531737|16.527349|7.084062|6.773978|4.589817|3.745343|3.795677|4.779003|2.973963|0.081670|2.527006|2.311905|2.754311|2.713680|0.050632|2.238725|2.287848|3.674474|3.652161|2.759693|2.969345|3.535602|3.515613|2.945102|2.594456|2.600429|2.724720|2.356929|2.691361|2.627207|2.263665|2.050154|2.084391|3.309072|1.795047|2.916149|0.202948|0.168324|0.140344|0.213097|0.174176|0.300942|0.500000|
|3.995560|4.658765|7.383322|12.451485|8.879961|17.765541|8.920456|5.642646|4.937131|5.629838|3.541256|0.091197|3.069736|2.813960|3.315772|3.243559|0.059857|2.681325|2.676719|4.217932|4.243618|3.028282|3.302919|3.725378|3.686119|3.247693|2.959103|2.976357|2.952591|2.851321|3.198617|3.029207|2.614008|2.407724|2.495137|3.948877|2.080224|3.164907|0.112446|0.112409|0.090840|0.115191|0.115153|0.225070|0.225415|0.500000|
|2.645658|2.974354|3.895352|7.454928|5.667394|8.937684|17.717460|8.967548|5.657055|4.981166|4.086000|0.096591|3.733598|3.378248|4.056626|4.044873|0.074361|3.351792|3.305136|5.163895|5.055118|3.391737|3.784159|3.884575|3.833138|3.689345|3.610560|3.649004|3.271679|3.229531|3.347455|2.987941|2.654980|2.583783|2.811753|4.575816|2.233782|2.851741|0.074334|0.074378|0.064153|0.077837|0.077887|0.113457|0.113306|0.216907|0.500000|
|2.211657|2.546259|3.123510|6.511102|4.938337|5.625797|8.945652|17.738237|8.871906|5.650622|6.929527|0.139904|6.550786|5.200050|6.084016|6.401055|0.111228|5.841678|5.586355|7.935591|8.521557|4.828756|4.958550|4.364631|3.843419|3.740844|4.111964|4.758328|3.072915|4.313533|4.154134|3.349372|2.931025|2.965218|3.493009|5.729818|2.487453|2.992840|0.060946|0.061015|0.055334|0.068891|0.068990|0.086999|0.086794|0.124290|0.215998|0.500000|
|3.121438|4.130083|4.888369|13.592956|8.971248|5.668872|4.981210|5.633697|8.887555|17.712663|7.025491|0.230450|4.825971|3.977272|4.317375|4.241092|0.074977|3.795514|3.833138|5.628728|6.957992|4.898968|4.298856|4.522242|3.595912|2.991899|2.930146|3.363611|2.493159|3.916328|4.854757|4.124810|3.180756|2.856139|3.080096|4.663811|2.330747|4.384818|0.081607|0.081691|0.078534|0.117225|0.117469|0.120932|0.120644|0.124311|0.108004|0.123753|0.500000|
|2.219796|2.656701|2.974824|6.587185|4.249877|3.665011|3.793234|4.639377|6.061489|5.624524|7.208247|0.212191|4.774469|3.550472|4.247526|4.696721|0.085429|4.528536|5.861629|8.901160|12.574245|17.587185|8.900904|7.316853|4.775869|3.965707|4.190716|5.589027|3.028245|3.057264|3.216755|2.702709|2.301184|2.229468|2.502985|4.083604|1.904538|2.642310|0.061022|0.057927|0.057462|0.078380|0.072159|0.075041|0.082173|0.086051|0.089797|0.118939|0.164632|0.500000|
|1.862983|2.153141|2.385949|5.012255|3.208834|2.973480|3.224320|3.940701|4.551025|3.938287|5.689084|0.151710|4.482430|3.377454|4.306070|5.076166|0.095572|4.893918|7.496908|13.316749|12.645774|17.606586|8.909885|5.871084|4.302991|3.977263|4.656148|6.848988|3.037733|2.799672|2.787155|2.352195|2.072250|2.066450|2.352032|3.972187|1.798955|2.239544|0.051621|0.049209|0.048587|0.062678|0.058521|0.061730|0.066712|0.071850|0.080184|0.110409|0.109791|0.303177|0.500000|
|2.669031|3.211387|3.713974|8.039924|5.099058|4.489315|4.326164|4.625431|5.308531|5.654364|4.685473|0.127550|3.449736|2.786602|3.367063|3.596978|0.066883|3.232061|3.830531|6.191736|6.930203|6.984813|8.926766|17.704811|8.936851|5.638165|4.976186|5.661064|4.089413|2.539209|2.730018|2.407857|2.069553|1.974648|2.148262|3.505565|1.713185|2.443881|0.075775|0.068050|0.067689|0.097318|0.082452|0.089431|0.109636|0.107590|0.102535|0.112147|0.150763|0.224441|0.150613|0.500000|
|2.603093|2.921823|3.378090|6.420422|3.922368|3.986369|3.861984|3.687396|3.636157|3.748005|3.154503|0.083093|2.592004|2.213094|2.762100|2.933393|0.055976|2.507048|2.872326|4.887078|4.623601|4.089748|5.638424|8.931179|17.700492|8.927173|5.665717|4.967979|6.971015|2.054594|2.165164|1.972152|1.749777|1.684038|1.804378|3.000537|1.497216|2.003180|0.077661|0.066654|0.065568|0.087049|0.072385|0.083101|0.108194|0.105359|0.100318|0.093564|0.095874|0.113885|0.099542|0.216966|0.500000|
|1.737039|1.899206|2.160867|4.152434|2.669978|2.851674|3.253815|3.457767|3.144763|2.784821|3.046428|0.075398|2.752305|2.346394|3.120543|3.525886|0.070073|2.961688|3.585254|6.797266|5.006945|4.092873|5.636374|4.974868|5.670844|8.899425|17.689006|8.963434|7.013946|2.058161|2.021206|1.795746|1.648035|1.660547|1.838700|3.196388|1.500645|1.722550|0.050036|0.046569|0.044647|0.054019|0.049755|0.057335|0.064226|0.073632|0.091415|0.102749|0.070732|0.096362|0.109864|0.107880|0.124283|0.500000|
|1.755056|1.970918|2.239246|4.503177|2.960536|3.013799|3.507531|4.180846|4.040177|3.346007|4.342796|0.103836|3.849498|3.062419|4.081349|4.898505|0.096037|4.433899|6.341461|13.045470|8.452142|6.997544|8.904667|5.670078|4.969744|5.624427|8.945683|17.723383|4.094761|2.542018|2.453631|2.103426|1.904520|1.934663|2.203784|3.824428|1.716371|1.977308|0.049488|0.047002|0.045275|0.056197|0.052654|0.059226|0.064458|0.074250|0.092819|0.128564|0.085949|0.140805|0.196394|0.124293|0.107788|0.216757|0.500000|
|1.809570|1.930739|2.156806|3.980388|2.441293|2.597618|2.747589|2.706797|2.529807|2.415052|2.363393|0.061081|2.109861|1.853990|2.427626|2.634333|0.052100|2.166017|2.487925|4.538975|3.616671|3.020489|3.951040|4.287014|5.862363|8.836731|6.726641|4.600234|17.542570|1.695914|1.711588|1.565992|1.439218|1.424895|1.535421|2.640878|1.299494|1.546052|0.053445|0.047967|0.046666|0.055600|0.049541|0.056466|0.066087|0.070289|0.077492|0.075430|0.062408|0.077734|0.080536|0.099367|0.151337|0.191766|0.108571|0.500000|
|1.949711|2.075871|2.385240|4.359418|2.737858|3.056586|3.318284|3.147576|2.799951|2.641496|2.521618|0.063892|2.264533|1.999680|2.603158|2.799416|0.054965|2.297447|2.581852|4.596158|3.766675|3.016570|3.952153|4.295564|5.882496|8.836816|6.692314|4.588072|17.539768|1.836407|1.852269|1.693591|1.556668|1.541720|1.662152|2.851590|1.402384|1.664755|0.057759|0.052253|0.049551|0.058718|0.052993|0.063319|0.073962|0.083708|0.097262|0.088019|0.066364|0.077291|0.077805|0.099647|0.152154|0.189690|0.108119|0.302340|0.500000|
|2.134170|2.270720|2.572128|4.656456|2.832199|3.054882|3.118363|2.935234|2.734463|2.694939|2.450947|0.063682|2.146975|1.890070|2.428817|2.588421|0.050480|2.139824|2.411222|4.251088|3.620465|3.012320|3.942967|4.735966|7.228074|8.834693|5.565250|4.166030|17.576030|1.756817|1.805575|1.664233|1.516379|1.482345|1.583174|2.687087|1.344281|1.666749|0.064207|0.056107|0.054360|0.065580|0.057063|0.066504|0.081412|0.084469|0.087649|0.078901|0.068915|0.080042|0.077491|0.113032|0.221423|0.140504|0.095935|0.301795|0.301786|0.500000|
|2.433476|2.944969|3.369448|7.573599|4.995277|4.244474|4.315964|5.186648|6.798958|6.579824|6.890790|0.203894|6.952444|7.155745|6.535878|5.594697|0.094174|4.670259|3.906547|5.579876|6.129577|3.644998|3.141456|2.998631|2.561159|2.325937|2.394451|2.735447|2.008889|8.927511|17.762258|9.018762|5.697525|4.958433|5.654513|7.460797|3.560318|7.035098|0.063042|0.067398|0.062317|0.078569|0.087460|0.094534|0.083494|0.098166|0.100069|0.127280|0.184220|0.106920|0.088184|0.088673|0.067243|0.060562|0.074708|0.051227|0.055265|0.054422|0.500000|
|2.032577|2.261094|2.415841|4.670721|2.737876|2.608676|2.588434|2.686406|2.828985|2.857562|2.763759|0.077953|3.011312|3.576189|4.227056|3.520856|0.064868|2.549466|2.198356|3.452345|3.118947|2.019837|1.870118|1.831597|1.681884|1.584735|1.610537|1.738770|1.448526|4.949332|5.692545|8.911357|17.683846|9.003792|5.661109|7.630260|7.027777|7.014904|0.051972|0.059056|0.053472|0.058321|0.068831|0.072185|0.060241|0.067990|0.067141|0.071205|0.079043|0.057639|0.051999|0.052917|0.045477|0.042311|0.048051|0.037564|0.040548|0.039701|0.124976|0.500000|
|1.585316|1.765553|1.956109|3.892770|2.475646|2.465667|2.763515|3.212821|3.234214|2.789782|3.613803|0.093181|4.989681|7.713849|13.783193|8.323152|0.151561|4.710788|3.452387|5.367366|4.303712|2.548330|2.289354|2.075421|1.878168|1.842015|1.989605|2.226115|1.647838|7.699093|4.942354|4.135456|4.441697|6.061542|10.011697|35.534064|5.184143|3.121081|0.042334|0.044651|0.041384|0.047427|0.050731|0.056013|0.051621|0.061806|0.073338|0.096459|0.074294|0.067906|0.067289|0.057172|0.048627|0.053293|0.065118|0.043182|0.046525|0.043573|0.115755|0.101312|0.500000|
|1.592648|1.729632|1.883018|3.592418|2.189882|2.207309|2.342673|2.477535|2.452252|2.300661|2.472458|0.066306|2.896865|3.650456|4.888166|3.929471|0.074871|2.623832|2.192916|3.514438|2.934255|1.865483|1.747397|1.665234|1.551169|1.509536|1.571116|1.688473|1.391475|4.603926|3.990566|4.278840|5.879959|8.849651|6.760251|12.512566|17.562891|3.331751|0.042010|0.045996|0.041782|0.045373|0.050482|0.055697|0.049000|0.057762|0.063540|0.070120|0.061573|0.051264|0.048882|0.046621|0.041327|0.042178|0.047794|0.036380|0.039515|0.037545|0.090841|0.152618|0.146127|0.500000|
|1.523325|1.664820|1.783634|3.439537|2.070613|2.032828|2.131258|2.292140|2.346809|2.219799|2.447244|0.067266|2.877754|3.645629|4.927156|3.943363|0.075377|2.616614|2.183791|3.507929|2.910215|1.854167|1.704760|1.617221|1.492089|1.444286|1.506813|1.634499|1.324633|4.600650|3.990395|4.280024|5.880666|8.851312|6.761528|12.522350|17.563408|3.335429|0.040047|0.043577|0.040332|0.044121|0.048944|0.051959|0.046249|0.052834|0.056886|0.064499|0.060862|0.051349|0.049082|0.045569|0.039719|0.040337|0.046461|0.034822|0.037282|0.035759|0.090822|0.152620|0.147235|0.303516|0.500000|
|1.648695|1.790756|1.913489|3.638982|2.163049|2.130448|2.189250|2.288631|2.329168|2.260401|2.337808|0.064451|2.645638|3.225524|4.147710|3.420590|0.064839|2.358141|2.014012|3.227730|2.750761|1.777401|1.656977|1.599080|1.485759|1.429107|1.470915|1.579224|1.318828|4.167778|3.987983|4.740973|7.261403|8.877224|5.584466|8.927487|17.575188|3.811074|0.042994|0.047753|0.043597|0.046815|0.053111|0.056657|0.049137|0.056070|0.058534|0.063103|0.061734|0.049674|0.046569|0.045358|0.039927|0.039236|0.044306|0.034498|0.037182|0.035874|0.090759|0.224540|0.111600|0.300856|0.300826|0.500000|
|2.815358|3.266016|3.490424|6.821020|3.796575|3.425829|3.139221|3.125861|3.401970|3.777100|3.089325|0.089019|3.072325|3.317649|3.754513|3.292776|0.060032|2.531018|2.274184|3.536980|3.395588|2.255567|2.111914|2.138002|1.953860|1.791261|1.776898|1.909978|1.628854|4.231566|5.775939|8.832943|6.859723|4.636567|3.957328|5.533524|3.685073|17.545785|0.069462|0.082576|0.072908|0.081231|0.104624|0.106926|0.082149|0.089441|0.078538|0.078062|0.105763|0.066152|0.056720|0.063405|0.053664|0.045888|0.051489|0.041734|0.045250|0.045265|0.148622|0.199918|0.079482|0.092081|0.088724|0.106829|0.500000|
|2.525242|2.965303|3.051681|6.180892|3.406110|2.962145|2.763290|2.875595|3.280217|3.631641|3.178136|0.096104|3.162620|3.409038|3.850122|3.378756|0.061508|2.601559|2.336446|3.630521|3.486146|2.319010|2.107015|2.109189|1.895089|1.730509|1.730530|1.886829|1.560614|4.323882|6.006666|8.820674|6.514150|4.527590|3.961610|5.535350|3.572323|17.526849|0.062721|0.071616|0.067020|0.076960|0.095339|0.088176|0.072940|0.075908|0.068614|0.072704|0.108496|0.069058|0.058983|0.063111|0.051752|0.044601|0.051229|0.040321|0.042918|0.043229|0.157894|0.181290|0.080230|0.086112|0.090315|0.102096|0.302312|0.500000|
|3.027576|3.761434|4.092995|8.910252|4.959611|4.047432|3.625349|3.743916|4.437021|5.298520|3.989111|0.120270|3.742234|3.834035|4.151043|3.700032|0.066240|2.960445|2.686737|4.091158|4.170335|2.761801|2.522989|2.561719|2.271929|2.037619|2.019711|2.212331|1.813352|4.719096|7.211868|8.836898|5.571647|4.160127|3.951991|5.503454|3.213897|17.574095|0.074793|0.085232|0.077795|0.095940|0.121436|0.118375|0.094256|0.100267|0.086445|0.090242|0.157700|0.083212|0.068169|0.077759|0.062057|0.051337|0.059157|0.046246|0.049793|0.050337|0.221948|0.140981|0.081831|0.081029|0.080441|0.088496|0.302125|0.301757|0.500000|
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