Version2.2
2021-02-05T10:48:10Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
21-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC1=C([C@H](NC(=O)N1)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C(=O)Nc3ccccc3 C00820851
RHF
6-31G(d)
(6D,7F)
CC1=C([C@H](NC(=O)N1)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C(=O)Nc3ccccc3
C01[X(C26H33N3O3)]
189
C1
546
O=C1NC(=C([C@H](N1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C(=O)Nc1ccccc1)C
O=C1NC(=C([C@H](N1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C(=O)Nc1ccccc1)C
CC1=C([C@H](NC(=O)N1)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)C(=O)Nc3ccccc3
InChIKey=VBNHDUBGEKCAIG-OAQYLSRUSA-N
InChI=1S/C26H33N3O3/c1-15-20(23(31)28-17-11-9-8-10-12-17)21(29-24(32)27-15)16-13-18(25(2,3)4)22(30)19(14-16)26(5,6)7/h8-14,21,30H,1-7H3,(H,28,31)(H2,27,29,32)/t21-/m1/s1
InChI=1/C26H33N3O3/c1-15-20(23(31)28-17-11-9-8-10-12-17)21(29-24(32)27-15)16-13-18(25(2,3)4)22(30)19(14-16)26(5,6)7/h8-14,21,30H,1-7H3,(H,28,31)(H2,27,29,32)/t21-/m1/s1/f/h27-29H
CC1=C([C@H](NC(=O)N1)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C(=O)Nc3ccccc3
C01[X(C26H33N3O3)]
189
C01
546
O=C1NC(=C([C@H](N1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C(=O)Nc1ccccc1)C
O=C1NC(=C([C@H](N1)[C]1[CH][C]([C]([C]([CH]1)C(C)(C)C)O)C(C)(C)C)C(=O)N[C]1[CH][CH][CH][CH][CH]1)C
CC1=C([C@H](NC(=O)N1)[C]2[CH][C]([C](O)[C]([CH]2)C(C)(C)C)C(C)(C)C)C(=O)N[C]3[CH][CH][CH][CH][CH]3
InChIKey=VBNHDUBGEKCAIG-OAQYLSRUSA-N
InChI=1S/C26H33N3O3/c1-15-20(23(31)28-17-11-9-8-10-12-17)21(29-24(32)27-15)16-13-18(25(2,3)4)22(30)19(14-16)26(5,6)7/h8-14,21,30H,1-7H3,(H,28,31)(H2,27,29,32)/t21-/m1/s1
InChI=1/C26H33N3O3/c1-15-20(23(31)28-17-11-9-8-10-12-17)21(29-24(32)27-15)16-13-18(25(2,3)4)22(30)19(14-16)26(5,6)7/h8-14,21,30H,1-7H3,(H,28,31)(H2,27,29,32)/t21-/m1/s1/f/h27-29H
3369.4950073907
-1391.7634864
1-A
14195.4604
117
429
546
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11.45264
2.3390 -2.8398 2.3182
4.3484
|XX|YY|ZZ|XY|XZ|YZ|
-196.5287 -194.7268 -188.6601 15.8173 9.0587 13.1959
|XX|YY|ZZ|XY|XZ|YZ|
-3.2235 -1.4216 4.6451 15.8173 9.0587 13.1959
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
19.5886 -118.6759 1.7273 101.6109 -34.4879 5.2681 -4.8837 -3.2244 37.8941 -14.7537
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-9028.2155 -7702.5913 -3015.5524 -179.9574 -45.7633 636.1224 307.8846 83.2627 -45.7683 -2611.7426 -1976.3349 -1723.8103 -0.3945 2.3865 -54.0981
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189
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8.8635 11.5232 18.5630 32.8489 40.2901 53.3276 58.6190 71.1190 73.7817 93.0522 106.3705 128.1383 145.0577 157.2279 160.4765 173.4977 184.6918 188.7227 205.5879 221.7810 229.6528 238.8521 256.9288 263.2410 289.5096 291.9117 296.4052 317.2891 321.3600 344.2198 346.4556 371.5814 376.6951 383.6273 396.4309 405.1302 410.1817 419.1621 430.9906 437.5921 453.5680 456.2754 469.1479 475.2925 503.8207 513.3253 543.2004 556.1742 566.0945 571.4532 581.1884 591.5341 621.8523 627.4511 632.7838 671.5751 678.9136 689.1151 690.9770 708.6900 745.8476 770.7791 802.7600 840.5162 849.6010 854.0851 864.7617 868.2099 878.5837 879.6063 901.4788 943.6694 970.4896 973.9840 1005.1860 1011.9871 1015.1068 1018.2891 1019.8096 1025.1844 1032.7263 1043.5337 1046.8859 1053.9394 1059.8286 1086.7943 1096.8802 1110.6080 1123.9310 1132.7939 1137.1764 1145.1819 1156.5993 1158.4605 1168.8450 1184.4470 1202.7214 1212.3814 1216.2050 1228.8417 1245.6378 1254.0105 1305.4974 1306.8155 1325.3293 1329.8720 1343.3979 1347.8831 1349.4039 1360.3753 1364.6553 1375.5812 1389.5078 1395.5743 1410.9893 1428.2201 1459.9026 1463.1913 1482.1921 1488.3991 1550.8752 1553.3615 1559.7289 1560.2246 1565.3590 1570.9874 1582.5481 1593.6703 1605.6921 1608.6398 1612.3109 1624.5161 1629.9879 1632.2074 1634.3287 1636.5267 1639.7357 1643.2142 1645.6079 1646.0621 1646.5379 1652.2206 1663.4605 1663.8052 1664.1229 1673.1198 1674.3501 1677.7750 1716.9509 1792.1433 1799.7518 1807.9726 1808.7642 1899.2862 1943.1916 1980.3644 3198.8823 3201.0828 3207.9765 3209.3879 3210.5130 3211.6338 3220.6695 3246.4562 3248.3955 3253.2840 3259.8563 3268.5587 3269.1613 3270.0132 3274.7547 3277.7524 3280.9044 3283.3566 3289.7075 3334.5363 3337.7960 3344.7764 3352.6123 3361.7100 3373.1514 3389.2217 3426.4173 3431.5291 3459.9997 3872.4438 3882.8122 3888.7189 4227.5945
4.3476 5.3149 3.8531 4.6224 2.9920 4.3105 7.4254 2.7511 6.3103 4.6190 4.9748 4.7842 2.7106 3.1210 3.3212 3.7848 2.2499 1.0483 1.9131 1.7532 1.2661 2.0055 2.1522 1.2054 2.1476 3.2766 3.3032 3.2204 3.7603 2.4910 2.8125 3.7017 3.9385 5.2512 1.1700 2.4716 1.1090 3.1925 2.3754 2.7698 2.0392 2.9955 1.9253 2.8001 4.0529 2.7774 2.9117 2.7916 3.0862 2.2771 2.7736 2.2771 1.4131 1.9786 4.1935 4.2828 6.0550 4.9447 4.7618 4.3132 6.0360 2.1429 4.9150 4.2764 10.0582 1.8493 5.8358 5.5053 3.1364 5.0546 5.5823 1.2613 5.1054 2.8372 1.8098 1.8447 1.8560 2.2008 1.7774 1.4426 3.4196 1.8972 1.3921 1.1911 1.1912 6.1223 1.3431 2.0573 1.3135 2.2657 1.5663 1.4130 1.3797 1.3694 1.5445 2.3490 2.1163 3.1902 2.3368 3.4904 2.5710 2.3595 1.7163 1.1513 1.5426 2.5474 2.5699 2.3718 2.6139 2.3648 3.2176 2.2477 2.8451 2.2635 2.2102 3.6592 1.3158 2.2198 1.5213 1.8043 1.2388 1.2572 1.3958 1.9062 1.2014 1.2583 1.2841 1.2301 2.1339 2.3884 1.8890 1.6640 1.0497 1.0496 1.0986 1.4274 1.1410 1.0582 1.2110 1.1257 1.2179 1.0671 1.1526 1.0585 1.0575 2.0951 1.0737 1.0614 2.0501 6.0648 4.3294 5.1290 4.7095 8.0107 9.1744 6.5290 1.0424 1.0404 1.0437 1.0368 1.0379 1.0407 1.0379 1.0860 1.1028 1.1024 1.1014 1.1025 1.1021 1.1010 1.1030 1.1020 1.1016 1.1030 1.1037 1.0953 1.0947 1.0892 1.0971 1.0889 1.0941 1.0984 1.0895 1.0900 1.0935 1.0777 1.0782 1.0794 1.0655
0.0002 0.0004 0.0008 0.0029 0.0029 0.0072 0.0150 0.0082 0.0202 0.0236 0.0332 0.0463 0.0336 0.0455 0.0504 0.0671 0.0452 0.0220 0.0476 0.0508 0.0393 0.0674 0.0837 0.0492 0.1061 0.1645 0.1710 0.1910 0.2288 0.1739 0.1989 0.3011 0.3293 0.4553 0.1083 0.2390 0.1099 0.3305 0.2600 0.3125 0.2472 0.3674 0.2497 0.3727 0.6061 0.4312 0.5062 0.5088 0.5827 0.4381 0.5520 0.4695 0.3220 0.4590 0.9893 1.1381 1.6443 1.3835 1.3395 1.2763 1.9783 0.7501 1.8661 1.7800 4.2776 0.7948 2.5712 2.4450 1.4264 2.3042 2.6729 0.6618 2.8331 1.5858 1.0774 1.1131 1.1268 1.3446 1.0891 0.8933 2.1488 1.2172 0.8989 0.7795 0.7883 4.2605 0.9521 1.4951 0.9776 1.7130 1.1934 1.0918 1.0874 1.0828 1.2432 1.9417 1.8037 2.7628 2.0365 3.1054 2.3504 2.1861 1.7234 1.1584 1.5965 2.6544 2.7326 2.5389 2.8043 2.5784 3.5304 2.5059 3.2365 2.5973 2.5926 4.3977 1.6522 2.8001 1.9691 2.3550 1.7555 1.7873 2.0007 2.7340 1.7345 1.8297 1.8948 1.8408 3.2416 3.6415 2.8932 2.5873 1.6432 1.6474 1.7289 2.2524 1.8075 1.6835 1.9322 1.7971 1.9454 1.7163 1.8791 1.7264 1.7255 3.4555 1.7735 1.7604 3.5608 11.4766 8.2624 9.8780 9.0780 17.0255 20.4107 15.0864 6.2844 6.2813 6.3284 6.2919 6.3030 6.3247 6.3431 6.7438 6.8560 6.8745 6.8958 6.9397 6.9400 6.9362 6.9694 6.9754 6.9866 7.0059 7.0373 7.1757 7.1858 7.1795 7.2653 7.2506 7.3343 7.4340 7.5362 7.5625 7.7131 9.5222 9.5774 9.6170 11.2197
0.1411 0.0399 0.2877 1.4108 1.0975 0.2436 0.2663 0.8092 8.0326 2.0299 0.1318 0.1298 23.4467 4.2282 0.4426 4.6541 1.7148 6.2378 1.7297 1.5532 1.6626 1.4217 23.6208 1.3155 6.9909 11.0628 1.6879 16.4041 1.8733 0.7052 7.1171 10.4753 8.8484 0.4280 0.5176 9.8516 0.1842 3.7600 2.8227 0.8287 11.2996 0.7243 22.4603 0.8614 1.7731 9.1995 5.8135 7.5606 16.8628 45.5248 13.6257 44.3486 79.4419 116.8516 11.8789 0.0862 0.6688 9.5598 0.8648 8.4529 22.2431 20.2133 2.4932 20.5895 80.7366 82.5524 8.6834 1.4036 4.8593 12.5706 22.5620 0.4434 21.3835 5.9464 1.2860 0.5592 2.2485 3.2686 1.5773 13.4320 3.2036 19.3655 0.9148 0.0593 0.7841 0.0184 0.1368 5.1763 1.7614 0.3173 15.0885 0.2760 0.9230 0.0430 3.9636 68.5979 17.3288 57.3821 3.6854 5.1583 7.1125 29.1210 25.9398 5.4183 7.2656 44.5615 5.2689 13.9405 3.2358 14.4714 74.8865 84.2512 77.2161 29.5120 221.6559 2.5179 67.4805 42.4778 65.4542 84.9125 6.2928 0.8020 21.7212 74.4678 3.1010 4.8670 17.1694 14.5084 84.6212 150.1466 44.8484 122.0786 0.2571 0.2343 15.0057 25.9366 8.8411 0.1079 15.7611 6.8960 5.4530 0.1485 0.0835 0.3031 5.4711 68.3078 13.5663 5.6972 442.6984 5.5629 69.3662 66.7806 3.1614 176.3852 386.4079 928.4789 34.4258 31.9662 29.9468 23.5260 24.1421 46.8677 33.2897 13.3807 25.0317 30.8442 17.8106 3.5413 89.5391 5.9242 65.9652 42.8376 80.8264 57.1672 45.2322 0.9824 25.6313 15.3183 7.8717 0.8151 33.9983 29.7030 5.4179 2.9957 0.7648 55.0541 21.1212 103.7372 135.0431
2.1932 2.3957 5.3672 4.1524 0.3752 1.6087 2.1489 0.2143 2.3801 0.5253 0.7611 1.5110 4.0512 0.1059 0.6596 2.4266 1.2473 0.1333 1.6823 1.5084 0.5703 0.7846 1.9784 0.4783 1.1015 1.8588 0.6294 0.4333 0.4762 1.6069 0.6689 0.4068 0.9067 0.6854 0.2858 0.4255 0.1433 0.7457 0.5103 0.0600 0.4802 0.2273 2.2243 0.4044 0.2746 1.1318 4.1521 2.6120 0.9802 2.6035 12.0945 3.8210 0.8570 3.3342 5.9016 2.4386 4.0730 2.4683 0.2857 4.7392 6.7192 1.3285 3.2342 1.9711 0.6481 1.0595 0.3368 13.7211 6.8282 7.9263 7.3203 3.0712 3.9654 2.5697 9.0123 5.8054 7.5167 2.9549 8.6918 2.2932 9.8376 1.6567 1.0036 0.0091 0.0611 33.9364 0.2245 4.0840 0.8987 7.9251 0.5841 6.1436 3.0181 5.0368 2.3120 1.3380 2.0251 1.9604 8.2526 1.8619 7.7437 4.7313 1.6076 6.0362 4.3467 4.0601 5.7527 5.5927 6.0444 3.9610 17.5541 2.1085 8.6652 0.5181 31.9932 8.8920 1.1163 7.7723 5.0822 1.7850 1.2371 1.7411 1.8913 2.2220 4.0496 13.2199 0.9588 0.8380 3.5907 5.6935 7.4791 32.0283 10.7768 8.3563 6.1661 12.0057 24.1644 8.2747 11.3472 28.0764 10.1647 15.4400 14.7446 22.5279 7.0503 2.5058 3.4211 3.9714 18.3334 12.5587 4.8016 78.6369 26.6602 82.3654 57.5704 11.1686 10.5149 12.5014 164.7692 3.8101 2.2883 266.0285 322.0345 47.9005 29.7826 51.2686 113.2754 6.8314 109.5890 5.8717 94.8104 53.3396 142.5171 80.3512 72.8122 10.1674 59.0783 35.2186 45.7700 84.8148 70.4105 237.2567 31.4056 35.2713 40.7760 58.5984 25.7054 96.1447 69.7042
0.7437 0.7332 0.7473 0.7061 0.7416 0.7497 0.6990 0.7490 0.7458 0.7043 0.6933 0.7488 0.7480 0.5285 0.7136 0.7456 0.2050 0.6591 0.7110 0.6149 0.3421 0.1067 0.4556 0.1392 0.3424 0.1639 0.4929 0.4007 0.7495 0.3464 0.3502 0.7199 0.0836 0.7493 0.7318 0.2005 0.6784 0.2227 0.7335 0.4347 0.7416 0.7382 0.6277 0.7439 0.6005 0.7492 0.1861 0.6167 0.6376 0.7459 0.0875 0.3034 0.7484 0.5605 0.0903 0.7486 0.7289 0.4247 0.3128 0.3996 0.2159 0.7487 0.4774 0.2439 0.6665 0.2211 0.6783 0.0146 0.4986 0.4949 0.1747 0.7289 0.0621 0.3813 0.7432 0.7442 0.7062 0.7000 0.7006 0.6282 0.0549 0.2599 0.5351 0.7137 0.7176 0.1410 0.7246 0.3825 0.7020 0.1245 0.7352 0.7422 0.7499 0.7496 0.7011 0.5129 0.3699 0.3378 0.7001 0.6410 0.4137 0.1999 0.7438 0.2143 0.3026 0.3902 0.7426 0.2267 0.7407 0.2451 0.2723 0.5222 0.1210 0.5057 0.2577 0.0710 0.6631 0.7385 0.5125 0.6203 0.7319 0.6976 0.6322 0.5800 0.7316 0.4721 0.7104 0.4616 0.4306 0.7208 0.4503 0.4280 0.7480 0.7492 0.7231 0.6294 0.7409 0.7463 0.7428 0.7416 0.6950 0.7297 0.7500 0.7494 0.7061 0.2630 0.6012 0.3430 0.3573 0.7457 0.6435 0.5119 0.5231 0.3421 0.1518 0.2059 0.2520 0.2914 0.0918 0.3018 0.6941 0.0433 0.0317 0.2047 0.7111 0.7328 0.6492 0.7284 0.6201 0.7298 0.6644 0.7359 0.7145 0.7095 0.7498 0.7155 0.6049 0.5611 0.6440 0.5871 0.7474 0.1300 0.2093 0.2085 0.2023 0.3072 0.1666 0.2306 0.2231
0.8530 0.8461 0.8554 0.8277 0.8516 0.8570 0.8228 0.8565 0.8544 0.8265 0.8189 0.8564 0.8558 0.6915 0.8329 0.8543 0.3403 0.7945 0.8311 0.7616 0.5098 0.1928 0.6260 0.2445 0.5101 0.2817 0.6603 0.5721 0.8568 0.5146 0.5187 0.8372 0.1542 0.8567 0.8451 0.3340 0.8084 0.3643 0.8463 0.6060 0.8516 0.8494 0.7713 0.8531 0.7504 0.8566 0.3138 0.7629 0.7787 0.8545 0.1610 0.4656 0.8561 0.7183 0.1656 0.8563 0.8432 0.5961 0.4765 0.5710 0.3551 0.8563 0.6462 0.3922 0.7999 0.3621 0.8083 0.0289 0.6654 0.6622 0.2974 0.8432 0.1169 0.5521 0.8527 0.8533 0.8278 0.8236 0.8239 0.7716 0.1040 0.4126 0.6971 0.8329 0.8356 0.2472 0.8403 0.5533 0.8249 0.2215 0.8474 0.8520 0.8571 0.8569 0.8243 0.6780 0.5400 0.5050 0.8236 0.7813 0.5853 0.3332 0.8531 0.3530 0.4646 0.5614 0.8523 0.3696 0.8511 0.3937 0.4280 0.6861 0.2159 0.6717 0.4098 0.1326 0.7974 0.8496 0.6777 0.7657 0.8452 0.8218 0.7746 0.7341 0.8450 0.6414 0.8307 0.6317 0.6020 0.8377 0.6210 0.5994 0.8558 0.8566 0.8393 0.7726 0.8512 0.8547 0.8524 0.8516 0.8200 0.8437 0.8571 0.8567 0.8277 0.4165 0.7509 0.5108 0.5265 0.8543 0.7831 0.6772 0.6869 0.5097 0.2636 0.3415 0.4025 0.4513 0.1681 0.4636 0.8195 0.0831 0.0615 0.3398 0.8312 0.8458 0.7873 0.8428 0.7655 0.8438 0.7983 0.8478 0.8335 0.8301 0.8570 0.8342 0.7538 0.7188 0.7835 0.7398 0.8554 0.2301 0.3462 0.3450 0.3365 0.4701 0.2856 0.3748 0.3648
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
6 6 6 6 1 7 6 8 7 6 6 6 6 6 6 6 6 6 6 8 6 6 6 6 6 8 7 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 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 1.00783 14.00307 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 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
13304.8139 15139.5032 21203.7843
0.99838 0.05621 -0.00908 -0.05591 0.99798 0.03029 0.01077 -0.02973 0.99950
1
0.00651 0.00572 0.00408
0.13565 0.11921 0.08511
12.75 16.58 26.71 47.26 57.97 76.73 84.34 102.32 106.16 133.88 153.04 184.36 208.71 226.22 230.89 249.62 265.73 271.53 295.80 319.09 330.42 343.65 369.66 378.75 416.54 420.00 426.46 456.51 462.37 495.26 498.47 534.62 541.98 551.95 570.38 582.89 590.16 603.08 620.10 629.60 652.58 656.48 675.00 683.84 724.89 738.56 781.54 800.21 814.48 822.19 836.20 851.09 894.71 902.76 910.43 966.25 976.81 991.48 994.16 1019.65 1073.11 1108.98 1154.99 1209.32 1222.39 1228.84 1244.20 1249.16 1264.09 1265.56 1297.03 1357.73 1396.32 1401.35 1446.24 1456.02 1460.51 1465.09 1467.28 1475.01 1485.86 1501.41 1506.24 1516.38 1524.86 1563.65 1578.17 1597.92 1617.09 1629.84 1636.14 1647.66 1664.09 1666.77 1681.71 1704.15 1730.45 1744.35 1749.85 1768.03 1792.20 1804.24 1878.32 1880.22 1906.85 1913.39 1932.85 1939.30 1941.49 1957.28 1963.43 1979.15 1999.19 2007.92 2030.10 2054.89 2100.47 2105.21 2132.54 2141.47 2231.36 2234.94 2244.10 2244.82 2252.20 2260.30 2276.93 2292.94 2310.23 2314.47 2319.76 2337.32 2345.19 2348.38 2351.43 2354.60 2359.21 2364.22 2367.66 2368.32 2369.00 2377.18 2393.35 2393.84 2394.30 2407.25 2409.02 2413.94 2470.31 2578.49 2589.44 2601.27 2602.41 2732.65 2795.82 2849.30 4602.48 4605.64 4615.56 4617.59 4619.21 4620.82 4633.83 4670.93 4673.72 4680.75 4690.21 4702.73 4703.59 4704.82 4711.64 4715.95 4720.49 4724.02 4733.16 4797.65 4802.34 4812.39 4823.66 4836.75 4853.21 4876.33 4929.85 4937.21 4978.17 5571.58 5586.50 5595.00 6082.57
0.593129
0.623450
0.624395
0.529233
-1391.170358
-1391.140036
-1391.139092
-1391.234253
3.191716D-04
MUNgauss
RevisionA2.1
retrievium
05-Feb-2021
DUDE CC1=C([C@H](NC(=O)N1)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C(=O)Nc3ccccc3 C00820851
RHF
6-31G(d)
(6D,10F)
C1
435.252192
|X|Y|Z|
80.506661 73.962607 47.367379
65.580460
20
|36.858105|
|12.651631|36.858105|
|7.491862|14.330880|36.858105|
|4.846539|7.648046|12.536700|36.858105|
|4.230899|6.007622|9.038560|17.586788|0.500000|
|4.519413|6.975559|7.819474|13.105474|0.256354|53.358707|
|5.114847|7.785614|6.715791|7.560504|0.164532|19.222851|36.858105|
|4.106999|5.395184|4.719680|5.268331|0.125098|11.516016|15.861424|73.516695|
|7.901869|13.709106|8.094005|6.745376|0.147505|11.300866|13.853768|15.070120|53.358707|
|3.890000|5.360422|7.549602|12.478627|0.249301|10.487175|5.367561|7.497711|6.641581|36.858105|
|3.240059|4.106085|5.569126|7.574628|0.206006|7.141216|3.946976|5.851816|5.013261|13.823224|36.858105|
|2.738998|3.291205|4.116393|4.989139|0.133663|5.385741|3.199614|4.949581|4.114443|7.840055|13.664190|36.858105|
|2.669593|3.177093|3.782212|4.438131|0.111831|5.138167|3.172548|4.992154|4.082984|6.886434|8.004291|13.608100|36.858105|
|2.991285|3.648880|4.229073|4.975448|0.116477|6.020645|3.776542|5.899943|4.820819|7.844218|6.826079|7.729595|13.528495|36.858105|
|3.663828|4.833955|5.839477|7.494350|0.156279|8.735937|5.139131|7.527803|6.401035|13.732856|8.007380|6.821747|8.003554|13.760063|36.858105|
|2.679910|3.128622|3.382520|3.741142|0.089354|4.889360|3.305428|5.409938|4.277994|4.952536|4.391455|4.901162|7.368089|12.312059|7.458778|36.858105|
|2.904514|3.389124|3.464498|3.732102|0.087059|5.203733|3.745038|6.264975|4.862060|4.511636|3.732420|3.799049|4.905751|7.459135|6.705854|12.371939|36.858105|
|2.246521|2.591129|2.781933|3.145174|0.078099|4.245689|2.867896|4.864272|3.613038|3.990420|3.744022|4.280703|6.054374|7.498562|5.283695|12.348843|7.701843|36.858105|
|2.532015|2.826885|3.023981|3.149765|0.076945|4.006750|2.771471|4.535141|3.747237|3.982791|3.735288|4.276880|6.053614|7.494901|5.279482|12.348966|7.700460|7.524762|36.858105|
|2.284902|2.621403|3.002528|3.372070|0.087113|4.078570|2.620031|4.240683|3.407037|4.620112|5.228385|7.911957|14.025746|8.134346|5.298442|6.761703|4.394642|6.426243|6.438337|73.516695|
|2.334717|2.696280|3.273794|3.763118|0.106900|4.221377|2.591106|4.102088|3.371607|4.959166|7.457408|12.285130|7.345713|4.885168|4.386543|3.680019|2.956128|3.442865|3.445796|11.446942|36.858105|
|2.340307|2.689360|3.305544|3.774125|0.114454|4.168089|2.542799|4.009692|3.320589|4.531995|6.726620|7.445375|4.902635|3.797157|3.736579|2.958984|2.521078|2.769445|2.771631|7.578234|12.364690|36.858105|
|2.226455|2.485920|2.948256|3.168343|0.088169|3.598482|2.291710|3.647238|3.070393|3.988523|5.274842|7.463837|6.002514|4.251113|3.731498|3.431975|2.762565|3.154867|3.484431|10.809366|12.313838|7.744626|36.858105|
|2.017753|2.312188|2.711341|3.150428|0.089587|3.754947|2.337321|3.800497|2.984582|3.976291|5.273336|7.451559|5.976790|4.231837|3.714701|3.419572|2.752895|3.467560|3.151294|10.777486|12.315355|7.739256|7.457326|36.858105|
|6.144281|7.594659|12.705096|7.558199|0.198387|6.864563|4.401669|6.127134|6.878069|6.197742|5.568524|4.227820|3.703816|3.844091|4.791681|3.074407|3.003968|2.552968|2.885078|5.320363|3.524912|3.689135|3.282615|2.804650|36.858105|
|4.713695|5.543008|8.101355|6.532519|0.204549|6.132939|3.832123|5.513629|5.634382|5.448802|5.494503|4.149646|3.459525|3.421132|4.097637|2.742643|2.630602|2.354343|2.573192|5.043740|3.656759|4.109485|3.351840|2.895828|15.863565|73.516695|
|5.993584|6.246227|7.880212|5.333337|0.134848|5.440697|3.701245|5.353378|5.929845|5.068615|4.683273|3.929752|3.610943|3.756563|4.412838|3.109061|3.030237|2.531750|3.062888|5.339865|3.335557|3.356924|3.303841|2.651955|13.993227|14.963037|53.358707|
|4.398418|4.303008|5.030656|3.944708|0.105081|4.244319|2.907345|4.378556|4.494781|3.948264|3.958684|3.561182|3.258032|3.234767|3.542153|2.753669|2.624681|2.294007|2.819467|5.030578|3.228069|3.289527|3.386975|2.560678|7.626369|11.617756|18.387417|36.858105|
|3.820447|3.640165|4.003524|3.287187|0.085890|3.702696|2.592426|3.990085|3.990188|3.420319|3.408699|3.249253|3.121287|3.118616|3.269948|2.763955|2.630758|2.288776|2.962298|4.993332|2.973662|2.908427|3.253486|2.406980|5.169957|7.952813|10.853478|13.684839|36.858105|
|3.051475|2.896794|3.136393|2.693997|0.072025|3.113006|2.185664|3.433877|3.297644|2.808755|2.875849|2.823954|2.710911|2.645950|2.699035|2.397976|2.265979|2.043222|2.604110|4.492217|2.707473|2.674582|3.054964|2.233941|3.899004|6.440684|7.066756|7.907123|13.785144|36.858105|
|2.772400|2.652409|2.902590|2.535973|0.069683|2.929534|2.039536|3.218680|3.038820|2.605087|2.731388|2.666475|2.488125|2.382408|2.440672|2.139297|2.014396|1.863371|2.274868|4.133450|2.645075|2.712991|2.979721|2.190383|3.666665|6.436823|6.178144|6.830751|7.937339|13.752449|36.858105|
|2.974588|2.881497|3.234269|2.805910|0.078871|3.178462|2.183812|3.413898|3.247077|2.819619|2.993764|2.833738|2.558340|2.435434|2.550295|2.136495|2.013396|1.867522|2.210700|4.158445|2.821764|3.016335|3.085014|2.305572|4.305195|7.984828|6.979658|7.948538|6.919476|7.984874|13.764983|36.858105|
|3.670808|3.608671|4.212089|3.496891|0.098325|3.814449|2.589189|3.958744|3.900682|3.437822|3.608228|3.261184|2.890984|2.785304|3.011993|2.380114|2.253720|2.047394|2.413497|4.540623|3.124978|3.364530|3.285717|2.496181|6.248475|11.650055|10.504291|13.698878|7.929177|6.858434|7.885709|13.743612|36.858105|
|17.547397|8.957677|5.875563|4.232314|0.106916|5.677108|4.878536|7.276331|9.859170|3.365307|2.860133|2.435828|2.364493|2.620175|3.158305|2.377633|2.583427|2.042070|2.237381|3.643632|2.113818|2.143038|2.007171|1.856549|4.931145|7.327119|6.298458|3.656172|3.210582|2.670973|2.485535|2.678108|3.222908|0.500000|
|17.531485|8.900542|5.909107|4.204281|0.100550|5.505935|4.684279|6.969456|9.549222|3.603835|3.001989|2.613550|2.620325|2.988205|3.586839|2.763934|3.072991|2.293788|2.649153|4.038722|2.224084|2.185121|2.147631|1.938025|4.984273|6.931857|7.193949|4.066674|3.770291|3.022120|2.678408|2.782073|3.329112|0.301878|0.500000|
|17.673992|8.809698|6.981391|4.495086|0.113303|5.370693|4.167014|6.073553|7.746119|3.731012|3.237806|2.753579|2.640337|2.878110|3.438656|2.555051|2.687831|2.146641|2.465473|4.039505|2.386725|2.421234|2.311692|2.035700|7.014740|9.460529|10.104244|5.430818|4.521890|3.535864|3.217800|3.506608|4.458179|0.301841|0.300743|0.500000|
|3.659705|5.112847|5.674591|9.029382|0.215452|26.040605|9.647942|13.970744|8.167048|6.893411|5.061498|3.929124|3.759670|4.338758|5.964154|3.556005|3.731472|3.218519|2.856162|5.355586|3.110203|3.058690|2.598408|2.853127|4.146191|6.899725|4.615724|2.754147|2.439044|2.090093|1.982299|2.141594|2.522260|0.095923|0.093220|0.090939|0.500000|
|7.543419|9.179989|5.863602|4.991579|0.116447|8.178280|9.515139|14.025146|26.071074|3.910695|3.094663|2.625045|2.634650|3.082711|3.888958|2.841971|3.284859|2.437450|2.534895|4.006169|2.198989|2.165227|2.030576|1.972878|4.163813|6.237353|5.133209|2.973070|2.700599|2.267165|2.089764|2.210039|2.604972|0.215082|0.202494|0.147700|0.133702|0.500000|
|3.173457|3.958862|5.427921|7.150710|0.232038|6.685169|3.714224|5.530254|4.757031|9.061758|17.799315|8.910129|5.670991|4.934389|5.705294|3.522720|3.107856|3.109549|3.104191|7.471697|6.958886|7.961519|4.972767|4.976464|5.816466|11.465799|6.291409|3.995455|3.320729|2.843838|2.783291|3.148449|3.837487|0.079054|0.079890|0.089601|0.131668|0.082130|0.500000|
|3.988591|5.363805|5.881185|7.031219|0.142460|9.605937|6.213296|9.041073|7.661843|9.015136|5.704633|4.931519|5.669927|8.952532|17.793031|6.949918|7.915150|4.966801|4.961810|7.585848|3.519346|3.111037|3.101244|3.088810|4.483508|6.674365|5.686643|3.312720|3.095816|2.555455|2.297357|2.384091|2.801789|0.095368|0.111167|0.099903|0.175506|0.128436|0.125836|0.500000|
|2.914390|3.487199|3.536707|3.967458|0.092048|5.882384|4.259461|7.322945|5.236311|4.661339|3.747419|3.683990|4.553806|6.716495|6.808524|8.678795|17.560759|6.981914|5.523231|7.069879|2.867492|2.490808|2.604493|2.711014|2.968917|4.665535|3.942934|2.481626|2.432448|2.101804|1.896673|1.921102|2.161764|0.073066|0.084461|0.073752|0.120495|0.097872|0.087377|0.241252|0.500000|
|2.581481|2.910193|2.922270|3.084554|0.073934|4.332026|3.187108|5.488723|4.186670|3.592222|3.101870|3.206794|4.043794|5.467521|4.861355|8.848653|17.561048|7.133415|7.130913|6.882395|2.608541|2.241742|2.486949|2.479519|2.590415|4.087430|3.597367|2.345313|2.388698|2.096993|1.867057|1.847611|2.035554|0.064713|0.076612|0.066728|0.087084|0.080795|0.073693|0.152524|0.302737|0.500000|
|3.361440|3.899795|3.886408|3.972043|0.090702|5.449797|4.043313|6.581124|5.524686|4.650944|3.740427|3.681880|4.553430|6.713618|6.798365|8.681480|17.550688|5.523982|6.987137|7.074221|2.868520|2.491681|2.723324|2.597174|3.326476|5.031528|4.672234|2.913833|2.941626|2.481477|2.171123|2.162026|2.443023|0.081282|0.101319|0.085545|0.104020|0.103663|0.087250|0.240482|0.300680|0.302771|0.500000|
|2.093895|2.394628|2.608820|2.947112|0.074875|3.880752|2.585383|4.359846|3.279409|3.765469|3.749576|4.548049|6.533860|6.747991|4.682104|8.691858|5.535393|17.650128|6.798598|14.526805|3.798506|2.955568|3.500504|3.974128|2.459248|4.097806|3.325281|2.255946|2.254262|2.038179|1.873251|1.875535|2.037760|0.053010|0.058878|0.056321|0.081866|0.061427|0.087097|0.116845|0.141099|0.144614|0.122358|0.500000|
|2.097345|2.370510|2.487454|2.739248|0.068418|3.754849|2.613190|4.511837|3.332470|3.320081|3.105754|3.463712|4.579561|5.469372|4.246670|8.789339|7.162144|17.531607|6.898515|8.828398|2.906035|2.401289|2.740909|2.938862|2.289695|3.753013|3.126168|2.101477|2.123929|1.915112|1.743104|1.731815|1.879743|0.053322|0.060157|0.055572|0.078605|0.063568|0.073677|0.116550|0.176524|0.220869|0.144258|0.301782|0.500000|
|2.249493|2.634555|2.825779|3.298082|0.082107|4.603380|3.078544|5.302076|3.754314|4.129855|3.804271|4.184216|5.541521|6.865836|5.381264|8.757346|6.987870|17.540187|5.474006|9.619861|3.351744|2.759837|2.958395|3.440953|2.539966|4.195680|3.346581|2.202883|2.159192|1.924669|1.773824|1.798898|1.984349|0.057308|0.063227|0.059165|0.099945|0.070120|0.088306|0.143105|0.209020|0.173804|0.141405|0.301380|0.301599|0.500000|
|2.820494|3.108828|3.308484|3.307250|0.079869|4.123449|2.884252|4.641298|4.023801|4.115768|3.789202|4.178915|5.541613|6.861373|5.373706|8.754904|6.982980|5.473040|17.532664|9.643783|3.356992|2.763965|3.464052|2.957500|3.191073|4.942247|4.779186|3.219296|3.466060|2.976507|2.530828|2.433102|2.674171|0.068045|0.083046|0.076782|0.079632|0.075517|0.088047|0.142827|0.141376|0.173640|0.209103|0.139018|0.141035|0.122533|0.500000|
|2.325774|2.548503|2.657355|2.742553|0.067638|3.586002|2.539556|4.244646|3.438057|3.315884|3.100764|3.461479|4.578755|5.467983|4.244910|8.789302|7.163297|6.896287|17.531808|8.836122|2.907552|2.402601|2.949818|2.737453|2.521929|4.027858|3.639860|2.485948|2.632744|2.356822|2.068196|1.996725|2.153068|0.057790|0.068319|0.062584|0.071471|0.065817|0.073585|0.116486|0.144246|0.220852|0.176749|0.168977|0.207782|0.141045|0.301598|0.500000|
|2.330451|2.585528|2.814360|2.950532|0.073801|3.687801|2.510829|4.108169|3.382918|3.757890|3.739461|4.541826|6.529939|6.742554|4.677827|8.689765|5.534487|6.797923|17.651833|14.565939|3.801658|2.957749|3.992075|3.499832|2.766519|4.478029|3.995956|2.778673|2.929251|2.628946|2.317840|2.243595|2.417660|0.057564|0.066788|0.063977|0.073624|0.063512|0.086919|0.116735|0.122329|0.144592|0.141158|0.200324|0.169059|0.139011|0.301446|0.301770|0.500000|
|2.143620|2.435260|2.801317|3.129846|0.083071|3.757445|2.409294|3.909084|3.141994|4.159225|4.973004|7.754266|9.950197|6.039937|4.441456|5.069825|3.614540|5.004304|5.000202|35.994761|7.725043|4.756143|7.621234|7.660997|2.859495|4.933478|3.893100|2.756755|2.724714|2.497824|2.337294|2.359560|2.545003|0.053769|0.058750|0.059790|0.077314|0.057937|0.115976|0.101090|0.092914|0.090318|0.092899|0.174121|0.113615|0.123208|0.123098|0.113527|0.173828|0.500000|
|2.565196|2.931888|3.680862|4.044603|0.124035|4.307393|2.637342|4.097929|3.518376|4.701454|6.856685|6.726085|4.566659|3.695701|3.764613|2.878513|2.497836|2.616941|2.734947|6.910432|8.688761|17.576947|7.030298|5.540264|4.364743|9.008569|5.367869|3.930870|3.349747|3.051969|3.139666|3.606209|4.129267|0.064752|0.065801|0.075029|0.085486|0.063439|0.243510|0.087745|0.068165|0.061512|0.069987|0.076128|0.063594|0.071958|0.077658|0.065765|0.080079|0.116495|0.500000|
|2.088123|2.347030|2.804891|3.114624|0.093777|3.558191|2.223988|3.559789|2.921201|3.604628|4.871457|5.459772|4.038030|3.202743|3.103588|2.609068|2.240875|2.490536|2.494528|6.675302|8.843100|17.559978|7.187857|7.165508|3.127209|6.180393|3.968000|2.940398|2.653712|2.513001|2.594471|2.861919|3.075395|0.053625|0.054490|0.060213|0.072813|0.053645|0.153190|0.073736|0.061330|0.056266|0.061379|0.074489|0.060952|0.068633|0.068828|0.061024|0.074621|0.118968|0.302462|0.500000|
|2.338868|2.729117|3.357553|4.005909|0.126297|4.479972|2.679288|4.238297|3.422304|4.671605|6.821880|6.702240|4.551922|3.680525|3.743804|2.870051|2.489699|2.728246|2.612129|6.901129|8.690862|17.568629|5.542815|7.048318|3.615677|7.252944|4.315559|3.015320|2.642718|2.412963|2.443028|2.729400|3.077298|0.060107|0.060203|0.066414|0.093288|0.061752|0.242173|0.087309|0.069729|0.061347|0.067928|0.079955|0.065631|0.077408|0.071827|0.063488|0.076029|0.116625|0.300793|0.302754|0.500000|
|2.149747|2.384361|2.770433|2.954188|0.080220|3.432771|2.219440|3.561499|2.978620|3.745433|4.647937|6.659523|6.399785|4.483174|3.719239|3.765737|2.938448|3.476664|3.989708|13.381668|8.548514|5.517724|17.578271|6.587937|3.009977|5.303232|4.217494|3.161132|3.153918|2.973153|2.824505|2.833164|2.983809|0.053745|0.058467|0.061545|0.068965|0.055088|0.116407|0.086538|0.075471|0.074181|0.079653|0.109937|0.084030|0.087827|0.108092|0.092966|0.133812|0.281865|0.141586|0.144464|0.121745|0.500000|
|2.010310|2.213471|2.584651|2.756801|0.078002|3.192699|2.054580|3.305028|2.752073|3.318746|4.239231|5.452221|4.555968|3.446678|3.097974|2.900369|2.397201|2.743721|2.953411|8.459093|8.767306|7.168733|17.547257|6.883399|2.879286|5.330425|3.929309|3.015288|2.906747|2.817830|2.826467|2.928893|3.026247|0.050940|0.053801|0.058138|0.064453|0.051031|0.116550|0.073524|0.063354|0.060905|0.065546|0.084588|0.067510|0.072209|0.081243|0.071476|0.093168|0.163932|0.176355|0.221913|0.144496|0.303268|0.500000|
|2.425519|2.683880|3.219094|3.337431|0.092589|3.699956|2.368112|3.724310|3.236133|4.131342|5.380011|6.833960|5.490503|4.152678|3.790163|3.336830|2.750822|2.955178|3.445794|9.217164|8.769865|7.082104|17.568094|5.454844|3.747216|6.795787|5.281258|4.121231|3.935435|3.675248|3.583713|3.729012|3.994479|0.060133|0.064725|0.071099|0.072727|0.059285|0.143715|0.088049|0.071599|0.068477|0.077198|0.088359|0.072053|0.076911|0.098990|0.080803|0.107104|0.162938|0.212879|0.176458|0.142660|0.304072|0.301360|0.500000|
|2.024386|2.348228|2.753589|3.303318|0.095429|4.004681|2.456192|4.015770|3.073393|4.110954|5.379520|6.824504|5.465463|4.127562|3.764034|3.321490|2.737331|3.428903|2.949261|9.198125|8.767432|7.062744|5.453540|17.565475|2.782250|5.141637|3.493304|2.430862|2.255863|2.078379|2.042391|2.170437|2.374528|0.052116|0.053703|0.056224|0.086504|0.056270|0.143879|0.087500|0.076722|0.068199|0.071274|0.106736|0.080496|0.098279|0.076782|0.071915|0.088294|0.164029|0.142574|0.175370|0.212978|0.135917|0.141191|0.122630|0.500000|
|1.853888|2.089327|2.422144|2.746042|0.079013|3.300825|2.087560|3.417815|2.690696|3.312594|4.240134|5.447468|4.542831|3.435646|3.088483|2.891886|2.390411|2.939366|2.742098|8.435737|8.767257|7.173475|6.874716|17.548295|2.542898|4.731610|3.299197|2.391260|2.258675|2.138697|2.130164|2.241333|2.379813|0.047718|0.049443|0.052306|0.069332|0.049851|0.116690|0.073312|0.065292|0.060749|0.063230|0.092710|0.071199|0.080715|0.072248|0.067450|0.084600|0.164198|0.144371|0.221386|0.177342|0.165560|0.208274|0.141191|0.301378|0.500000|
|1.942496|2.214212|2.551286|2.935330|0.081320|3.578913|2.263195|3.716132|2.890311|3.729603|4.640552|6.638098|6.353347|4.451676|3.696089|3.743394|2.922793|3.958083|3.468048|13.294849|8.543061|5.514224|6.591560|17.574386|2.596201|4.655220|3.402579|2.410208|2.314469|2.152367|2.081176|2.151215|2.311591|0.049602|0.052451|0.054099|0.075689|0.053411|0.116356|0.086056|0.079134|0.073838|0.075149|0.132717|0.092408|0.107000|0.087706|0.083822|0.109816|0.284478|0.121679|0.144258|0.141708|0.188208|0.166034|0.135902|0.304216|0.303404|0.500000|
|6.541119|6.739781|7.702819|5.229761|0.124754|5.561424|3.903909|5.638489|6.432825|5.129704|4.476165|3.855561|3.733457|4.069921|4.816953|3.435345|3.424371|2.716973|3.414904|5.524943|3.185958|3.085150|3.167040|2.576159|9.533984|10.939807|26.080179|9.331634|7.657734|4.926974|4.078387|4.293419|5.743435|0.133494|0.173097|0.210651|0.095590|0.114033|0.116601|0.130920|0.089427|0.082329|0.111582|0.071738|0.068762|0.072645|0.112098|0.082576|0.088689|0.080561|0.097362|0.074756|0.081246|0.084864|0.076320|0.101401|0.069212|0.064915|0.068704|0.500000|
|3.995333|3.795906|4.052532|3.323370|0.084340|3.807811|2.706393|4.170974|4.206593|3.510635|3.381150|3.254883|3.255585|3.362490|3.505634|3.046479|2.937363|2.463875|3.337186|5.217042|2.892870|2.744213|3.137617|2.371509|4.856239|7.163664|10.024633|8.896194|17.690475|8.938040|5.648013|4.973978|5.638501|0.091577|0.114495|0.127122|0.069428|0.079449|0.088689|0.093762|0.074094|0.074082|0.093380|0.066622|0.063849|0.063917|0.112435|0.082313|0.089800|0.077527|0.085626|0.069211|0.069874|0.086826|0.076959|0.102836|0.061860|0.061191|0.064334|0.235327|0.500000|
|2.759624|2.611633|2.770451|2.421641|0.064318|2.857800|2.026456|3.221534|3.042635|2.547174|2.589614|2.593408|2.552410|2.506143|2.510016|2.332569|2.209939|1.996973|2.590287|4.324890|2.493636|2.418143|2.839031|2.098800|3.287358|5.411251|5.742068|5.639008|8.955699|17.715137|8.902907|5.660213|4.944340|0.067726|0.077648|0.086711|0.053698|0.058729|0.070235|0.066588|0.056473|0.057573|0.067123|0.055381|0.052549|0.051855|0.082479|0.066005|0.072829|0.066653|0.074897|0.063713|0.060816|0.078663|0.073255|0.092717|0.054102|0.055987|0.056925|0.116782|0.216629|0.500000|
|2.412688|2.309044|2.495008|2.224599|0.061410|2.615340|1.829098|2.920445|2.700396|2.289076|2.407638|2.384500|2.242111|2.138226|2.165173|1.948497|1.834958|1.721921|2.081743|3.793682|2.408263|2.469563|2.733353|2.035470|3.045159|5.408479|4.918658|4.930545|5.642948|8.896991|17.723924|8.899557|5.621979|0.061072|0.065236|0.076400|0.049638|0.052023|0.068162|0.056838|0.048061|0.047715|0.054473|0.048314|0.045049|0.045521|0.063620|0.053157|0.059293|0.060001|0.077957|0.066865|0.061946|0.072569|0.073607|0.089376|0.052658|0.055636|0.053969|0.092422|0.124158|0.213968|0.500000|
|2.658220|2.589895|2.890807|2.568936|0.073543|2.947693|2.022581|3.190464|2.970731|2.559729|2.745578|2.605188|2.334086|2.206214|2.303913|1.943663|1.832616|1.726927|1.994842|3.826342|2.656878|2.913275|2.880952|2.206777|3.738156|7.224936|5.653714|5.660847|4.975738|5.664436|8.926306|17.712504|8.969422|0.067959|0.068732|0.085665|0.055723|0.056447|0.081571|0.059907|0.048962|0.046948|0.054111|0.048382|0.044581|0.046488|0.060093|0.050403|0.056463|0.060849|0.096246|0.078413|0.073756|0.072878|0.077896|0.094681|0.057979|0.060411|0.056849|0.098206|0.107874|0.124231|0.214617|0.500000|
|3.700680|3.726114|4.453763|3.735124|0.109196|4.026493|2.695894|4.102823|4.019850|3.539934|3.748307|3.274779|2.832400|2.722369|2.998079|2.300500|2.186368|2.001662|2.279863|4.399353|3.153986|3.541366|3.190794|2.529245|6.807582|14.860478|9.530873|8.910084|5.645971|4.952840|5.632889|8.915937|17.825318|0.092086|0.090401|0.123690|0.073952|0.074016|0.115567|0.077349|0.059123|0.054664|0.065282|0.055312|0.050849|0.054558|0.069094|0.056599|0.063297|0.068726|0.122856|0.089362|0.091900|0.079140|0.082316|0.105364|0.067826|0.067073|0.064187|0.143295|0.124048|0.107520|0.123979|0.216445|0.500000|
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