Version2.1
2021-01-08T10:45:29Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
01-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3cc(cc(c3)F)F C39693413
RHF
6-31G(d)
(6D,7F)
CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3cc(cc(c3)F)F
C01[X(C23H33F2N4O4)]
192
C1
561
O=C(OC(C)(C)C)NCCNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(F)cc(c1)F
O=C(OC(C)(C)C)NCCNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(F)cc(c1)F
CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3cc(F)cc(F)c3
InChIKey=FUTWITPIFCIJNH-GOSISDBHSA-O
InChI=1S/C23H32F2N4O4/c1-22(2,3)33-21(32)28-9-8-27-19(30)18-13-29(14-23(18)4-6-26-7-5-23)20(31)15-10-16(24)12-17(25)11-15/h10-12,18,26H,4-9,13-14H2,1-3H3,(H,27,30)(H,28,32)/p+1/t18-/m1/s1
InChI=1/C23H32F2N4O4/c1-22(2,3)33-21(32)28-9-8-27-19(30)18-13-29(14-23(18)4-6-26-7-5-23)20(31)15-10-16(24)12-17(25)11-15/h10-12,18,26H,4-9,13-14H2,1-3H3,(H,27,30)(H,28,32)/p+1/t18-/m1/s1/fC23H33F2N4O4/h26-28H/q+1
CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3cc(cc(c3)F)F
C01[X(C23H33F2N4O4)]
192
C01
561
O=C(OC(C)(C)C)NCCNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(F)cc(c1)F
O=C(OC(C)(C)C)NCC[NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][C]([CH][C]([CH]1)F)F
CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)[C]3[CH][C](F)[CH][C](F)[CH]3
InChIKey=FEQHJIQBWRAJTH-GOSISDBHSA-N
InChI=1S/C23H33F2N4O4/c1-22(2,3)33-21(32)28-9-8-27-19(30)18-13-29(14-23(18)4-6-26-7-5-23)20(31)15-10-16(24)12-17(25)11-15/h10-12,18H,4-9,13-14,26H2,1-3H3,(H,27,30)(H,28,32)/t18-/m1/s1
InChI=1/C23H33F2N4O4/c1-22(2,3)33-21(32)28-9-8-27-19(30)18-13-29(14-23(18)4-6-26-7-5-23)20(31)15-10-16(24)12-17(25)11-15/h10-12,18H,4-9,13-14,26H2,1-3H3,(H,27,30)(H,28,32)/t18-/m1/s1/f/h27-28H
3434.7145447481
-1606.1684716
1-A
26488.6259
124
437
561
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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11.67277
4.1935 17.3805 -5.6223
18.7424
|XX|YY|ZZ|XY|XZ|YZ|
-139.0372 -126.1652 -168.1830 42.9149 -39.8754 -22.6262
|XX|YY|ZZ|XY|XZ|YZ|
5.4246 18.2966 -23.7212 42.9149 -39.8754 -22.6262
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-257.4722 256.5300 -65.6044 138.5835 5.5249 -92.6344 -29.7275 96.8103 -116.8445 -64.7380
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-25218.5894 -2801.1271 -2225.3337 603.0858 -391.1721 491.7874 -499.2219 -416.5906 -165.8386 -4717.2857 -4791.4858 -745.0081 109.4954 -286.2916 192.6718
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467.24699
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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|
7.3498 9.6257 14.8205 24.5198 26.7756 32.0500 47.4956 53.5239 58.8318 71.2290 91.6398 109.7958 118.1684 125.1460 142.9268 154.5130 167.9621 193.3373 206.8040 229.5732 230.9396 246.0660 260.6410 269.4003 274.7491 276.7553 284.9134 290.6621 302.9145 303.6004 313.5696 323.5751 344.9460 358.8018 372.3023 373.0392 380.0970 393.9053 418.2033 434.5063 446.3465 458.4616 470.0346 492.4187 497.5175 506.4960 533.9155 539.0434 553.0770 557.2373 580.1968 582.4352 619.5844 677.3248 683.0000 721.5008 751.3637 767.9264 778.8803 803.3541 822.4404 852.6360 860.5019 861.4304 869.8519 881.0862 882.0899 893.4578 927.2348 940.4102 950.1661 969.8790 974.4287 975.4309 997.9492 1003.7023 1011.2673 1011.9999 1014.1829 1052.0718 1062.8086 1064.5740 1077.3159 1086.6850 1095.3823 1096.0306 1102.3938 1118.9367 1135.8251 1139.6020 1151.6158 1156.5905 1157.6634 1164.3722 1178.1477 1221.0918 1235.5429 1242.7741 1252.2032 1261.3885 1277.9426 1281.5653 1285.8055 1318.6163 1329.8022 1334.9392 1345.6355 1350.2299 1374.0119 1375.3452 1389.7275 1395.6209 1406.4129 1408.8544 1413.7048 1437.2248 1449.5916 1454.7492 1461.7122 1468.1536 1473.0480 1483.0003 1504.6230 1518.3217 1540.8921 1542.9148 1551.7891 1558.1634 1559.3861 1561.3921 1563.6421 1568.8455 1580.3091 1582.9931 1585.7156 1618.2375 1619.2051 1629.9621 1635.1166 1635.2960 1636.3247 1640.0983 1643.4733 1643.7403 1643.8383 1651.3994 1658.4154 1659.3426 1670.4232 1673.4685 1684.0898 1702.5462 1726.4982 1811.4201 1821.7785 1827.9927 1929.4747 1936.9275 1949.3064 3198.0939 3210.2037 3216.0736 3216.8384 3226.3189 3226.8698 3231.5362 3240.0021 3256.2579 3260.5555 3275.2246 3277.5211 3279.2227 3281.9974 3290.2267 3291.9869 3293.7064 3297.1760 3298.0716 3314.8508 3328.1720 3332.3106 3332.5298 3338.0469 3343.3015 3355.7377 3410.1104 3421.6002 3422.7632 3665.7049 3729.0482 3866.7795 3901.6829
4.9943 5.5543 4.4649 8.0284 4.4216 5.7358 6.5642 4.1218 5.8224 5.1056 5.0399 3.6659 3.9245 4.7371 3.6411 4.9650 3.8755 4.0063 4.0415 1.5506 2.0460 4.3647 4.3909 2.5265 1.5271 1.8286 4.3823 3.8793 1.5343 1.8155 2.9180 3.3369 4.1002 3.6467 2.9793 2.8130 3.1945 3.8637 3.9613 2.6860 1.3323 2.4833 2.6115 2.8580 2.7565 2.1279 1.6650 3.3490 5.5416 6.2590 8.1435 2.3583 3.5057 4.9640 3.8100 3.0846 2.8758 3.4596 2.3160 6.7125 3.9050 3.5341 3.6659 2.2357 1.7086 4.2185 6.9714 3.6127 3.8333 1.5313 2.9262 2.7818 2.1479 2.3121 1.4858 1.4196 2.4693 1.6279 1.6250 2.1064 1.1941 2.6342 2.1384 2.6574 4.1947 2.1351 2.7697 2.7504 2.0642 2.3140 2.5662 1.4921 3.1691 1.5095 2.1501 1.9199 1.3065 4.3904 1.7936 2.0856 2.0817 2.7144 1.5633 2.2219 1.6364 1.8783 1.2158 1.5185 2.2817 1.3280 1.6518 2.5657 1.3768 2.5977 1.7455 2.0529 1.1804 1.2556 1.4228 1.1808 3.6713 1.3019 1.4461 1.6072 1.5348 1.7670 1.9663 1.3106 1.3145 1.3317 2.0060 1.4728 1.5062 1.3934 1.2493 4.9851 1.0481 1.0954 1.0672 1.0723 1.0533 1.1147 1.9376 1.0886 1.4601 1.0566 1.0914 1.0868 1.0589 1.1028 1.0904 2.0858 2.0477 6.2941 6.8746 1.0768 8.5915 12.4003 9.7327 1.0749 1.0722 1.0372 1.0399 1.0433 1.0669 1.0702 1.0826 1.0632 1.0651 1.1034 1.1033 1.0610 1.0736 1.0831 1.1042 1.1034 1.0990 1.1078 1.1050 1.1001 1.0995 1.0926 1.1117 1.1114 1.0964 1.0936 1.0941 1.0953 1.0560 1.0961 1.0784 1.0795
0.0002 0.0003 0.0006 0.0028 0.0019 0.0035 0.0087 0.0070 0.0119 0.0153 0.0249 0.0260 0.0323 0.0437 0.0438 0.0698 0.0644 0.0882 0.1018 0.0481 0.0643 0.1557 0.1757 0.1080 0.0679 0.0825 0.2096 0.1931 0.0829 0.0986 0.1690 0.2058 0.2874 0.2766 0.2433 0.2306 0.2719 0.3532 0.4082 0.2988 0.1564 0.3075 0.3399 0.4083 0.4020 0.3216 0.2796 0.5733 0.9987 1.1451 1.6151 0.4714 0.7929 1.3418 1.0472 0.9461 0.9565 1.2020 0.8278 2.5524 1.5562 1.5138 1.5993 0.9775 0.7617 1.9295 3.1959 1.6992 1.9418 0.7979 1.5565 1.5417 1.2016 1.2961 0.8718 0.8426 1.4879 0.9823 0.9848 1.3737 0.7947 1.7589 1.4622 1.8489 2.9654 1.5112 1.9832 2.0289 1.5690 1.7706 2.0052 1.1760 2.5024 1.2058 1.7584 1.6866 1.1751 3.9952 1.6570 1.9551 2.0030 2.6267 1.5228 2.2762 1.7049 1.9722 1.2971 1.6311 2.5380 1.4800 1.8796 2.9444 1.6046 3.0379 2.0554 2.4985 1.4613 1.5655 1.7911 1.4995 4.6936 1.6870 1.9289 2.1830 2.1470 2.4784 2.7898 1.8748 1.8833 1.9128 2.8897 2.1357 2.2163 2.0572 1.8508 7.6915 1.6190 1.7147 1.6810 1.6895 1.6617 1.7666 3.0834 1.7329 2.3247 1.6977 1.7686 1.7630 1.7409 1.8196 1.8222 3.5622 3.5963 12.1682 13.4428 2.1201 18.8451 27.4101 21.7893 6.4775 6.5102 6.3209 6.3403 6.3986 6.5454 6.5846 6.6956 6.6419 6.6713 6.9737 6.9827 6.7219 6.8134 6.9083 7.0502 7.0524 7.0395 7.0994 7.1538 7.1794 7.1938 7.1491 7.2985 7.3192 7.2746 7.4925 7.5472 7.5603 8.3608 8.9801 9.5005 9.6822
1.7545 5.1402 1.3313 1.5911 4.9931 3.3742 2.1337 3.0733 5.8474 5.7592 3.8459 1.0832 5.1534 0.6289 6.3641 4.6705 2.1132 1.3479 2.7499 2.1056 3.6576 5.8385 4.6303 1.9898 1.7631 1.2728 0.6174 2.4139 6.3632 11.0857 14.2677 5.0092 13.9941 26.7900 14.1666 5.1060 28.0475 4.0406 24.2332 19.9763 46.6274 11.5210 25.7967 16.8115 1.1508 19.4271 53.1184 12.0337 1.8832 5.6563 1.9270 3.4999 4.1639 0.0641 1.3483 16.2334 4.3776 10.4581 1.8717 28.7451 5.8136 5.8948 25.9831 33.6268 2.8871 4.1658 70.7842 7.9254 18.2384 10.0316 7.6122 7.7258 74.9720 49.7398 5.6508 2.1479 8.3083 0.1055 1.2803 20.5799 0.1714 4.4166 4.9574 9.1973 2.0288 1.7360 63.5671 0.5199 4.4626 6.7480 4.7879 1.8319 7.0125 1.9024 9.4754 2.9846 1.4745 1.8834 0.3664 19.4793 128.9849 31.2983 17.2108 22.6159 340.8753 144.0674 16.6032 67.8999 48.5145 126.7225 111.6272 14.1174 1.6458 45.4915 6.0896 290.1923 24.6159 5.7082 25.8103 157.5756 18.6628 8.0159 20.3967 17.3108 49.1610 225.8437 191.2968 50.1401 16.3088 15.5856 267.0826 22.5604 39.7500 39.4881 16.2027 131.1862 0.2916 2.3409 2.0188 5.0556 0.6390 9.1049 35.0121 14.4075 2.3451 0.9721 14.9687 12.8773 2.3775 7.9459 12.3114 707.9359 295.3187 228.5200 53.1749 99.9023 136.5219 347.3572 430.1990 11.7701 19.9210 9.5797 30.3881 36.3820 31.4369 33.4136 18.7292 54.0532 9.0429 8.5126 19.9272 5.9938 8.2765 6.9429 39.0037 58.4140 19.2342 16.8324 14.5766 1.3224 27.1112 2.3270 3.9750 7.1403 3.8241 0.5915 0.5613 2.3359 73.5060 76.0823 37.0364 67.3290
0.2668 0.2204 0.4225 1.8959 0.1999 0.6281 1.0466 0.3712 0.5443 0.9829 0.3917 0.2493 0.5568 0.8947 0.2460 0.7591 0.2622 0.8241 0.6962 0.6025 0.7585 0.3667 2.0814 0.5990 0.3293 0.5384 3.3672 1.1146 0.4148 0.4765 0.2139 0.3929 0.4035 1.1506 0.4536 0.4796 0.8222 1.2139 1.0224 1.2806 0.8851 0.5018 2.3047 0.6063 1.2176 0.6115 0.8167 2.6261 2.3809 2.0399 4.3163 2.3055 2.7333 0.4151 6.2267 1.2131 1.4428 1.1408 0.8539 1.9226 8.9465 12.4409 2.0829 1.1109 3.1108 1.9971 0.5538 3.3674 1.6826 1.4162 1.7429 1.6198 5.0891 4.6011 1.0258 1.0758 2.8364 6.0806 9.5460 5.4082 0.0210 2.9330 6.2047 3.4103 26.3109 6.0334 1.1567 2.5965 6.2408 7.7526 2.7402 6.0604 15.5452 7.0329 2.2920 2.1756 5.0399 2.7964 2.9142 1.1678 2.7805 2.7859 4.2984 2.5121 2.6104 4.0598 7.3898 4.9326 8.2511 3.0398 2.9036 1.8782 0.5813 4.1894 11.0709 2.7680 5.5984 8.6330 5.3753 12.0771 9.3845 3.7895 1.0312 1.2324 1.3131 3.5909 3.2485 2.4151 1.2853 0.9831 4.6813 1.7770 3.0454 0.3133 0.5470 1.2280 1.0931 11.8800 18.6172 23.1092 36.1679 10.6926 1.7730 15.0717 3.6040 0.5406 6.8913 6.2124 0.9081 3.5933 8.9659 6.0716 2.2464 2.6743 42.9742 5.4647 11.1756 25.1127 1.6782 35.8691 72.3644 1.9743 4.9593 204.7118 118.2435 134.7508 40.5705 28.4985 106.9099 19.3075 43.7960 68.7569 73.1425 107.3317 68.3386 128.7148 30.7890 52.3329 12.9253 9.6914 80.6140 53.3485 54.5071 56.2985 14.9000 54.9749 80.6280 94.8395 68.3558 51.1114 37.4435 54.9298
0.7475 0.7424 0.7415 0.7454 0.7018 0.6878 0.7041 0.7143 0.7401 0.7098 0.6338 0.3962 0.7463 0.6884 0.6721 0.7158 0.5890 0.2060 0.5707 0.2100 0.1839 0.1024 0.7482 0.7492 0.7201 0.5101 0.6943 0.3010 0.2777 0.2548 0.2900 0.5173 0.3484 0.5043 0.5337 0.5730 0.6824 0.3412 0.3880 0.7192 0.7331 0.6661 0.6907 0.4960 0.4202 0.7329 0.3794 0.0484 0.4415 0.5943 0.2175 0.0801 0.3304 0.6117 0.1044 0.3533 0.2313 0.3213 0.5763 0.1689 0.0410 0.0544 0.4198 0.4984 0.7500 0.1595 0.2549 0.0534 0.5303 0.2548 0.3896 0.6866 0.7079 0.6106 0.7260 0.6319 0.6804 0.7498 0.7253 0.2594 0.6910 0.5442 0.7089 0.1085 0.1028 0.4053 0.3776 0.7460 0.6227 0.4692 0.6074 0.5789 0.2428 0.5056 0.4380 0.6567 0.7449 0.4608 0.4351 0.6530 0.7474 0.7471 0.7417 0.5966 0.6478 0.7257 0.7475 0.7500 0.7500 0.3831 0.3176 0.7483 0.3580 0.5574 0.5953 0.6952 0.7041 0.6906 0.6368 0.7482 0.2752 0.5712 0.3301 0.6156 0.3728 0.2006 0.5923 0.6568 0.7500 0.7499 0.2959 0.7241 0.6266 0.7162 0.7061 0.1288 0.7456 0.7334 0.6840 0.7053 0.7499 0.7392 0.6527 0.7102 0.6667 0.7492 0.6865 0.5994 0.6560 0.5456 0.7494 0.7471 0.4397 0.7467 0.5440 0.7147 0.3033 0.1489 0.1584 0.2461 0.1792 0.7263 0.7466 0.0173 0.1772 0.0848 0.5400 0.1486 0.0595 0.7496 0.7016 0.2405 0.1981 0.0777 0.7497 0.7330 0.7138 0.7483 0.7209 0.7459 0.6423 0.2941 0.7358 0.7173 0.3826 0.2264 0.1456 0.4566 0.1150 0.6571 0.1713 0.2222
0.8555 0.8522 0.8515 0.8541 0.8248 0.8150 0.8263 0.8333 0.8506 0.8303 0.7758 0.5675 0.8547 0.8154 0.8039 0.8344 0.7413 0.3416 0.7266 0.3471 0.3107 0.1858 0.8559 0.8566 0.8373 0.6756 0.8196 0.4628 0.4347 0.4061 0.4496 0.6819 0.5168 0.6705 0.6960 0.7286 0.8113 0.5088 0.5590 0.8367 0.8460 0.7996 0.8170 0.6631 0.5917 0.8458 0.5501 0.0923 0.6125 0.7456 0.3572 0.1484 0.4967 0.7590 0.1891 0.5221 0.3756 0.4863 0.7312 0.2890 0.0788 0.1032 0.5914 0.6653 0.8571 0.2752 0.4062 0.1014 0.6931 0.4061 0.5607 0.8142 0.8290 0.7583 0.8413 0.7744 0.8098 0.8570 0.8408 0.4120 0.8172 0.7049 0.8296 0.1957 0.1864 0.5768 0.5482 0.8546 0.7675 0.6387 0.7557 0.7333 0.3907 0.6716 0.6092 0.7928 0.8538 0.6309 0.6063 0.7901 0.8554 0.8552 0.8517 0.7474 0.7863 0.8410 0.8555 0.8571 0.8571 0.5540 0.4821 0.8561 0.5272 0.7158 0.7464 0.8202 0.8264 0.8170 0.7781 0.8559 0.4316 0.7271 0.4963 0.7620 0.5431 0.3342 0.7439 0.7929 0.8571 0.8571 0.4567 0.8399 0.7704 0.8347 0.8278 0.2283 0.8542 0.8462 0.8124 0.8272 0.8570 0.8501 0.7899 0.8305 0.8001 0.8566 0.8141 0.7495 0.7923 0.7060 0.8568 0.8552 0.6109 0.8550 0.7047 0.8336 0.4654 0.2592 0.2735 0.3950 0.3039 0.8414 0.8549 0.0341 0.3011 0.1564 0.7013 0.2588 0.1123 0.8569 0.8246 0.3877 0.3308 0.1442 0.8570 0.8459 0.8330 0.8561 0.8378 0.8544 0.7822 0.4545 0.8478 0.8354 0.5534 0.3692 0.2542 0.6270 0.2063 0.7930 0.2925 0.3636
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
6 6 6 6 8 6 8 7 6 6 7 6 8 6 1 6 7 6 6 6 6 7 1 1 6 6 6 8 6 6 6 6 6 6 9 9 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 15.99491 12.00000 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 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
8510.8837 43228.6759 45413.8783
0.99987 0.01597 0.00233 -0.01589 0.99934 -0.03260 -0.00285 0.03256 0.99947
1
0.01018 0.00200 0.00191
0.21205 0.04175 0.03974
10.57 13.85 21.32 35.28 38.52 46.11 68.34 77.01 84.65 102.48 131.85 157.97 170.02 180.06 205.64 222.31 241.66 278.17 297.54 330.30 332.27 354.03 375.00 387.61 395.30 398.19 409.93 418.20 435.83 436.81 451.16 465.55 496.30 516.24 535.66 536.72 546.87 566.74 601.70 625.16 642.19 659.62 676.27 708.48 715.82 728.73 768.19 775.56 795.75 801.74 834.77 837.99 891.44 974.52 982.68 1038.08 1081.04 1104.87 1120.64 1155.85 1183.31 1226.75 1238.07 1239.41 1251.52 1267.69 1269.13 1285.49 1334.08 1353.04 1367.08 1395.44 1401.99 1403.43 1435.83 1444.10 1454.99 1456.04 1459.18 1513.70 1529.14 1531.68 1550.02 1563.50 1576.01 1576.94 1586.10 1609.90 1634.20 1639.63 1656.92 1664.08 1665.62 1675.27 1695.09 1756.88 1777.67 1788.07 1801.64 1814.86 1838.67 1843.89 1849.99 1897.19 1913.29 1920.68 1936.07 1942.68 1976.90 1978.82 1999.51 2007.99 2023.51 2027.03 2034.01 2067.85 2085.64 2093.06 2103.08 2112.35 2119.39 2133.71 2164.82 2184.53 2217.00 2219.91 2232.68 2241.85 2243.61 2246.49 2249.73 2257.22 2273.71 2277.57 2281.49 2328.28 2329.68 2345.15 2352.57 2352.83 2354.31 2359.74 2364.59 2364.98 2365.12 2376.00 2386.09 2387.42 2403.37 2407.75 2423.03 2449.58 2484.05 2606.23 2621.13 2630.07 2776.08 2786.81 2804.62 4601.34 4618.77 4627.21 4628.31 4641.95 4642.75 4649.46 4661.64 4685.03 4691.21 4712.32 4715.62 4718.07 4722.06 4733.90 4736.43 4738.91 4743.90 4745.19 4769.33 4788.50 4794.45 4794.77 4802.71 4810.27 4828.16 4906.39 4922.92 4924.59 5274.13 5365.27 5563.43 5613.65
0.602636
0.633556
0.634500
0.534655
-1605.565836
-1605.534916
-1605.533971
-1605.633817
3.348851D-04
MUNgauss
RevisionA2.0
retrievium
08-Jan-2021
DUDE CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3cc(cc(c3)F)F C39693413
RHF
6-31G(d)
(6D,10F)
C1
467.246987
|X|Y|Z|
43.538060 55.270785 146.758208
70.684203
17
|36.858105|
|12.482607|36.858105|
|7.512474|12.482826|36.858105|
|7.592710|12.492915|7.592848|36.858105|
|7.796885|13.098266|7.797622|8.192151|73.516695|
|6.319188|7.805609|6.312085|5.282460|25.710130|36.858105|
|6.248031|6.697365|6.247687|4.462715|15.054532|15.885999|73.516695|
|4.518685|5.308505|4.508701|4.270735|15.434744|14.050980|15.076447|53.358707|
|3.580750|3.918965|3.588565|3.248856|9.525968|7.816021|12.243906|18.004722|36.858105|
|3.411656|3.448989|3.086980|2.899108|7.828149|5.928780|10.230960|10.538799|12.466521|36.858105|
|2.774578|2.786876|2.602573|2.394091|5.969088|4.259844|7.787867|6.951572|7.769945|13.078030|53.358707|
|2.593585|2.522917|2.378725|2.173004|5.177056|3.581280|6.827001|5.388064|5.236539|7.741555|19.305056|36.858105|
|2.776126|2.608642|2.435269|2.226961|5.242619|3.594845|7.030534|5.141503|4.625143|6.775750|11.543370|15.817435|73.516695|
|2.158539|2.121223|2.041020|1.865607|4.261476|2.846370|5.372678|4.245138|3.971434|4.994523|10.685247|12.461616|14.192024|36.858105|
|2.088772|2.093616|2.036590|1.848091|4.234961|2.831449|5.293595|4.292754|4.108691|4.816172|10.348367|8.876773|10.523189|17.564477|0.500000|
|1.953721|1.910837|1.816247|1.716099|3.813571|2.473197|4.546365|3.705344|3.316697|4.155145|7.835342|7.581621|10.777444|12.352509|0.243562|36.858105|
|1.874036|1.800768|1.715359|1.619290|3.520255|2.253954|4.198676|3.274343|2.821171|3.481684|6.005729|5.950488|10.144871|8.050119|0.162895|13.081126|53.358707|
|1.953964|1.860927|1.793388|1.651863|3.596381|2.321127|4.438863|3.290563|2.824514|3.438477|5.857583|6.095126|11.292384|7.920064|0.158256|7.859405|17.833545|36.858105|
|2.026909|1.965419|1.921029|1.727292|3.839230|2.525816|4.882044|3.612054|3.213016|3.824670|6.979353|7.396185|11.747730|12.263157|0.242064|7.850213|11.018928|12.342009|36.858105|
|2.199843|2.119765|2.107816|1.829630|4.089085|2.721268|5.460287|3.764345|3.308115|3.806880|6.514008|6.458056|11.408029|7.353021|0.174794|4.987067|6.959286|7.393407|12.377746|36.858105|
|1.974491|1.892658|1.905519|1.651285|3.565160|2.311004|4.618006|3.137793|2.648733|2.939340|4.713256|4.292031|7.878128|4.827120|0.121719|3.838379|5.704582|5.972569|7.458113|12.516831|36.858105|
|1.741913|1.696411|1.717085|1.501161|3.201507|2.051150|4.015897|2.824658|2.384998|2.583474|4.169833|3.633396|6.299249|4.367845|0.117400|3.626452|5.269902|5.057667|6.432991|7.681775|12.633532|53.358707|
|1.638435|1.591375|1.617244|1.416056|2.972264|1.882579|3.676656|2.571608|2.133968|2.289704|3.601670|3.074572|5.427924|3.567995|0.096023|3.095368|4.559692|4.243134|4.897095|5.671463|9.151587|25.682128|0.500000|
|1.755402|1.728943|1.766424|1.527113|3.273240|2.104976|4.125985|2.905506|2.469249|2.615074|4.225806|3.568647|6.023132|4.252976|0.120324|3.441230|4.753809|4.323826|5.767210|7.048650|9.202510|25.672448|0.328402|0.500000|
|1.643995|1.605914|1.604406|1.436003|3.058831|1.950430|3.744590|2.737700|2.328018|2.562911|4.232481|3.726772|6.280735|4.878768|0.130426|4.312732|6.419684|5.972471|7.401482|6.484781|7.595127|17.223407|0.254710|0.255447|36.858105|
|1.768350|1.738187|1.719544|1.549063|3.371624|2.179213|4.154385|3.125266|2.738749|3.082158|5.401220|4.913482|7.716532|7.583151|0.204300|6.233329|8.478321|7.483246|12.309331|7.607991|6.507214|10.450449|0.157531|0.194827|12.496496|36.858105|
|1.694668|1.627329|1.546470|1.484429|3.154403|1.980890|3.644829|2.869168|2.408689|2.896501|4.723497|4.270998|7.468529|5.211718|0.119336|7.889178|19.040370|7.527189|5.254665|3.808862|3.381300|4.409408|0.080991|0.081448|3.957365|4.731338|36.858105|
|1.610185|1.560821|1.479845|1.437432|3.039754|1.894978|3.437732|2.778099|2.326621|2.760423|4.461441|3.815891|6.445010|4.594448|0.111609|7.137668|11.641466|5.312466|4.302183|3.230405|2.873183|3.841865|0.071163|0.072739|3.422201|4.102181|15.887209|73.516695|
|1.606558|1.526489|1.454890|1.396993|2.912297|1.808475|3.348209|2.569306|2.107407|2.489443|3.894154|3.462128|6.387510|3.956800|0.093158|5.015343|10.518355|6.339747|4.323940|3.423830|3.244810|4.200493|0.079691|0.076085|3.675727|3.967167|12.668321|14.390869|36.858105|
|1.438401|1.374888|1.318223|1.268892|2.607632|1.603647|2.955397|2.274329|1.848730|2.128882|3.286979|2.818081|5.098578|3.225600|0.079472|3.951108|7.204026|4.610210|3.518426|2.883387|2.830031|3.816799|0.074156|0.069629|3.368278|3.476985|7.709232|11.785117|13.726612|36.858105|
|1.364751|1.297605|1.246775|1.201851|2.436055|1.485977|2.743885|2.084965|1.671356|1.903277|2.875391|2.433216|4.480014|2.695652|0.067218|3.130543|5.437809|3.769474|2.967341|2.559218|2.587196|3.471330|0.069078|0.063308|2.952546|2.923508|5.096951|8.050013|8.016240|13.822633|36.858105|
|1.414631|1.331292|1.276477|1.230512|2.481956|1.510463|2.802953|2.098169|1.667370|1.905225|2.836362|2.410869|4.560106|2.589705|0.063994|2.918007|5.066305|3.692019|2.872334|2.558766|2.611815|3.398671|0.068083|0.061733|2.785281|2.732370|4.444957|6.812892|6.843511|7.874880|13.811110|36.858105|
|1.573016|1.467375|1.399024|1.346345|2.741158|1.678554|3.131417|2.325190|1.852044|2.153980|3.206016|2.783943|5.419514|2.933466|0.070708|3.292264|5.934199|4.430900|3.269039|2.914133|2.923490|3.659426|0.072212|0.066090|2.954171|2.958078|5.045874|7.286206|8.012732|6.920771|8.096273|13.829072|36.858105|
|1.697430|1.588932|1.508607|1.448185|3.005539|1.862641|3.475625|2.607835|2.111517|2.511824|3.828768|3.432848|6.705224|3.677703|0.085709|4.306087|8.557733|6.098363|4.084262|3.449706|3.313250|4.089865|0.078400|0.073662|3.380854|3.546269|7.534125|9.662356|13.718594|7.895762|6.919700|7.875168|13.809452|36.858105|
|1.620575|1.493929|1.421835|1.369842|2.762839|1.682339|3.152103|2.301049|1.808459|2.095235|3.049453|2.623122|5.226439|2.665667|0.064640|2.879335|4.951140|3.842824|2.952990|2.757106|2.791515|3.414868|0.068001|0.062077|2.649999|2.630972|3.926222|5.862352|5.319116|4.674299|5.348897|8.199806|14.399820|8.195371|97.533100|
|1.247245|1.192111|1.150155|1.110698|2.230757|1.352448|2.488278|1.896969|1.512750|1.696780|2.546043|2.112660|3.841998|2.337848|0.059617|2.672920|4.406638|3.071339|2.548001|2.234413|2.282283|3.131287|0.063132|0.057767|2.649979|2.584742|3.972331|6.679563|5.320393|8.194009|14.415422|8.207109|5.353697|4.675433|9.231730|97.533100|
|17.636196|8.778526|6.881339|5.506412|12.201816|6.663163|13.621508|6.304146|3.823428|3.714000|4.124788|2.872092|5.561467|2.357657|0.062922|2.099676|2.753885|2.141484|2.232360|2.469871|2.205082|2.606534|0.049871|0.053544|1.788800|1.922858|1.809358|3.026896|1.716042|1.526343|1.446074|1.503394|1.682627|1.823129|3.908442|2.959208|0.500000|
|17.557268|8.829702|5.485444|6.939802|12.781836|5.874864|9.723300|6.156368|3.574039|3.528405|3.845294|2.639033|5.055960|2.180433|0.058164|2.002700|2.615977|1.981018|2.027503|2.163238|1.931444|2.321210|0.044491|0.047448|1.627700|1.760661|1.747212|2.959952|1.655025|1.477048|1.400224|1.453535|1.621751|1.753500|3.764238|2.872333|0.300345|0.500000|
|17.559779|8.878506|6.782533|6.968353|10.041990|4.713984|8.480773|4.919586|2.984510|2.865207|3.280055|2.288863|4.356358|1.945172|0.052327|1.775066|2.340724|1.797733|1.852843|2.012735|1.839594|2.220523|0.042971|0.045598|1.536023|1.633404|1.568766|2.651141|1.501841|1.354094|1.294114|1.345656|1.489435|1.590742|3.471866|2.672458|0.301001|0.301435|0.500000|
|6.781909|8.878149|17.559555|6.968515|10.042340|4.710792|8.480158|4.912265|2.989195|2.656790|3.116725|2.131103|3.906379|1.854263|0.051210|1.665863|2.163839|1.665318|1.767554|1.938545|1.781053|2.191459|0.042453|0.045859|1.502190|1.593053|1.444361|2.456562|1.370911|1.248458|1.188283|1.220528|1.333637|1.426296|3.065029|2.474294|0.168401|0.139238|0.199904|0.500000|
|5.485596|8.830337|17.557479|6.939801|12.785232|5.866024|9.723820|6.134034|3.587558|2.981381|3.453949|2.287720|4.085005|1.986745|0.055758|1.770639|2.256104|1.720753|1.857269|2.020813|1.825635|2.268322|0.043573|0.047930|1.564222|1.681398|1.497541|2.563983|1.401797|1.275898|1.203760|1.225119|1.335229|1.441203|3.033882|2.507732|0.140927|0.123299|0.139245|0.301419|0.500000|
|6.882306|8.779712|17.636528|5.506749|12.203782|6.655303|13.621750|6.289645|3.833166|3.302120|3.822327|2.585612|4.727051|2.205480|0.061068|1.930213|2.485209|1.933265|2.091914|2.340502|2.109333|2.561400|0.049092|0.053955|1.737648|1.859981|1.630599|2.754315|1.533142|1.383671|1.306648|1.339152|1.472714|1.592892|3.367408|2.704028|0.206566|0.140935|0.168435|0.300975|0.300347|0.500000|
|6.964558|8.819785|5.512978|17.575056|13.228805|4.983342|7.344644|5.782705|3.227898|2.956193|3.289826|2.192026|4.007243|1.874046|0.051279|1.744100|2.239951|1.663930|1.723038|1.803618|1.622143|2.006791|0.038593|0.041455|1.421960|1.540090|1.515815|2.617948|1.425509|1.292687|1.223716|1.253743|1.374046|1.479517|3.147115|2.541182|0.141570|0.209647|0.173313|0.141546|0.141845|0.123114|0.500000|
|5.512959|8.819934|6.964397|17.575080|13.230634|4.981184|7.344745|5.775201|3.232003|2.799359|3.177744|2.096251|3.758290|1.818627|0.050574|1.673026|2.132361|1.590812|1.676158|1.767271|1.594890|1.992452|0.038342|0.041585|1.403903|1.517315|1.437855|2.488639|1.347148|1.228773|1.161255|1.182436|1.287051|1.385640|2.929016|2.422904|0.123107|0.141847|0.141543|0.173311|0.209637|0.141572|0.300966|0.500000|
|6.876817|8.844104|6.877356|17.572155|10.282535|4.226486|6.776910|4.737201|2.781677|2.535369|2.918437|1.980060|3.630800|1.719886|0.047213|1.588389|2.060007|1.550956|1.613100|1.714947|1.567576|1.942484|0.037620|0.040256|1.360792|1.454206|1.394707|2.397052|1.323533|1.207444|1.150362|1.181551|1.289477|1.376667|2.966174|2.398556|0.140790|0.169688|0.207499|0.207521|0.169694|0.140802|0.300797|0.300796|0.500000|
|4.196358|5.069237|4.196510|4.434647|14.687266|9.425885|10.893390|26.098361|8.956424|6.172360|5.944709|3.449853|5.838942|2.808357|0.079214|2.526002|3.040293|2.210676|2.394195|2.450057|2.074585|2.576196|0.048164|0.053971|1.852868|2.106175|1.989315|3.465117|1.784441|1.591480|1.461860|1.467261|1.616081|1.803152|3.594723|3.007202|0.113677|0.119864|0.095165|0.095167|0.119883|0.113685|0.126306|0.126318|0.098622|0.500000|
|3.494389|3.827826|3.718731|3.104420|8.824277|7.321431|13.360277|12.554309|17.616333|8.885526|9.786663|5.206882|8.159812|4.057893|0.118935|3.246054|3.800185|2.877287|3.380799|3.629801|2.885826|3.522764|0.063992|0.075562|2.472495|2.893031|2.360522|4.010808|2.079474|1.830258|1.659131|1.656065|1.835607|2.084873|4.036267|3.384336|0.106404|0.093535|0.081916|0.085728|0.103549|0.114879|0.083358|0.085973|0.075064|0.182803|0.500000|
|3.064222|3.400124|3.157201|2.958638|8.033320|5.818241|9.005822|12.632929|17.553550|8.809064|9.450912|4.685791|7.106856|3.810785|0.113603|3.272256|3.707691|2.663348|3.035617|3.028897|2.457175|3.090634|0.056541|0.065647|2.253342|2.669202|2.355150|4.119625|2.041229|1.808135|1.627697|1.607979|1.768136|2.013375|3.851404|3.335408|0.088571|0.085507|0.072708|0.074370|0.090096|0.091526|0.082161|0.083750|0.070843|0.228590|0.302077|0.500000|
|3.274992|3.295083|2.868290|2.870002|7.474698|5.228894|8.478374|9.459102|8.816851|17.554347|12.352448|6.295922|10.222855|4.416126|0.117153|4.011863|4.587153|3.201549|3.405783|3.273360|2.608337|3.166845|0.057889|0.064843|2.349343|2.804111|2.886815|4.985259|2.475605|2.121334|1.895745|1.895207|2.139220|2.492288|4.677549|3.806206|0.095967|0.097273|0.076853|0.069402|0.077204|0.082861|0.083478|0.076939|0.069523|0.173176|0.173768|0.212266|0.500000|
|3.883392|3.741095|3.311712|3.044824|8.263130|6.394968|12.057608|9.633303|8.880131|17.682600|12.610165|7.482702|13.967753|4.703612|0.120520|3.891780|4.691254|3.537761|3.845653|4.007073|3.102364|3.596941|0.065343|0.073547|2.570410|3.022973|2.860948|4.741638|2.518650|2.138106|1.931064|1.961420|2.244863|2.607030|4.988816|3.852513|0.122137|0.111657|0.089221|0.079237|0.086149|0.100205|0.085976|0.079651|0.074414|0.153142|0.212404|0.173709|0.301926|0.500000|
|2.507828|2.571507|2.430583|2.251131|5.498590|3.821473|6.808072|6.382516|7.111574|9.009691|26.049191|9.442666|10.881437|7.550004|0.238791|5.779939|5.719348|3.962440|4.819477|4.335686|3.229733|4.053311|0.071492|0.085056|3.083243|4.001961|3.374825|5.835547|2.744054|2.357792|2.050737|1.994454|2.217605|2.631463|4.697855|4.125615|0.074825|0.070639|0.061160|0.059630|0.066981|0.072160|0.063003|0.061882|0.056100|0.115713|0.184392|0.205521|0.205575|0.179975|0.500000|
|1.786523|1.766103|1.691410|1.601668|3.513580|2.253372|4.107396|3.387343|3.006561|3.577076|6.506303|5.611912|8.130017|8.713950|0.224153|17.598609|12.363498|6.104405|6.447318|4.304637|3.489814|4.750211|0.083471|0.093312|4.310660|6.275927|7.144514|13.211930|4.628467|3.901565|3.061613|2.772093|3.014874|3.806957|5.885806|6.021705|0.052897|0.050675|0.045367|0.043238|0.046184|0.049702|0.045122|0.043698|0.041285|0.064952|0.082180|0.084604|0.096750|0.091739|0.142384|0.500000|
|2.028118|1.983179|1.856395|1.790879|3.999104|2.583887|4.661976|3.938144|3.511223|4.560246|8.349391|7.410886|10.741764|8.663612|0.191010|17.612283|12.347199|5.965145|5.702605|4.155214|3.268295|4.146150|0.073860|0.081195|3.473176|4.624867|6.901930|12.202815|4.591000|3.645946|2.942033|2.775369|3.146074|4.070221|6.284837|5.680235|0.060087|0.058450|0.050908|0.047165|0.050259|0.054346|0.051034|0.048438|0.045798|0.075325|0.092079|0.096917|0.128803|0.115949|0.169753|0.304027|0.500000|
|1.790863|1.704455|1.654721|1.523923|3.252999|2.071102|3.956644|2.906626|2.447071|2.883028|4.727423|4.549550|8.437632|5.676051|0.126647|5.831823|12.386930|17.607690|8.625485|6.232984|6.042226|7.367045|0.130611|0.122247|6.744637|7.094324|7.029107|8.859539|6.978316|5.256224|4.335007|4.219761|4.977465|6.629648|9.397042|7.830467|0.054292|0.050262|0.046247|0.043040|0.044152|0.049436|0.042550|0.040814|0.040032|0.054681|0.069579|0.064567|0.075273|0.082476|0.090771|0.141176|0.129234|0.500000|
|2.122190|1.987743|1.901254|1.750908|3.823333|2.474305|4.781815|3.456783|2.928735|3.643748|5.970583|6.340153|13.726395|6.723463|0.136821|6.329321|12.308360|17.641630|8.820165|7.153171|5.760978|6.097827|0.107441|0.108008|4.768459|5.515846|6.154445|8.082546|5.690733|4.132284|3.548107|3.659014|4.615880|6.319189|9.487674|6.486957|0.065227|0.059996|0.054103|0.049058|0.050154|0.057117|0.049094|0.046426|0.045691|0.064057|0.082511|0.075057|0.094015|0.108338|0.107425|0.135585|0.150522|0.301746|0.500000|
|2.454623|2.321419|2.286159|1.977321|4.468085|3.004184|6.154158|4.080913|3.547254|4.215216|6.924621|7.093698|14.612532|6.612859|0.151102|4.687012|6.633797|6.894231|8.786788|17.647941|8.991116|7.621022|0.126929|0.144048|4.865133|5.515978|3.673890|5.522839|3.360132|2.785099|2.503308|2.558885|2.981554|3.529947|6.506997|4.882823|0.077823|0.067153|0.061960|0.058242|0.060045|0.071010|0.054233|0.052503|0.051407|0.072871|0.107477|0.087484|0.099406|0.130009|0.120899|0.108788|0.114278|0.156851|0.219152|0.500000|
|2.250013|2.209020|2.227783|1.895317|4.295386|2.894892|5.849094|4.023505|3.611161|3.975405|6.858156|6.202381|10.072887|6.862148|0.186646|4.516978|5.825204|5.444034|8.805677|17.496526|8.912664|9.439277|0.144701|0.207460|5.696830|6.816115|3.303162|5.178815|2.936455|2.536772|2.263250|2.244507|2.507975|2.914314|5.367348|4.526664|0.070143|0.060803|0.056952|0.056463|0.059852|0.069266|0.051480|0.051239|0.049145|0.072105|0.114445|0.092051|0.092618|0.113669|0.130133|0.112406|0.107082|0.131130|0.145022|0.304234|0.500000|
|1.907214|1.806898|1.802197|1.587434|3.380687|2.166019|4.292365|2.933208|2.437821|2.745130|4.325561|3.971727|7.590634|4.406181|0.107628|3.750580|5.950030|6.516678|6.685782|8.740241|17.622662|12.422912|0.223852|0.181101|6.960225|5.748562|3.604361|5.312533|3.620913|3.131275|2.900318|2.983085|3.389189|3.810793|7.300960|5.669429|0.058970|0.052234|0.049625|0.047104|0.047738|0.054987|0.043569|0.042394|0.042030|0.054294|0.072292|0.062896|0.069000|0.081123|0.081853|0.093979|0.089375|0.201180|0.180494|0.212463|0.173083|0.500000|
|2.030696|1.943209|1.984214|1.684798|3.616042|2.338814|4.743094|3.116004|2.589967|2.804782|4.345310|3.795041|7.052975|4.011205|0.104245|3.229844|4.675377|4.562371|5.445826|8.776208|17.628980|12.355839|0.222809|0.224140|5.578983|4.887537|2.858540|4.413938|2.775305|2.460550|2.294399|2.342148|2.604085|2.875147|5.731748|4.615595|0.063443|0.054546|0.052843|0.051730|0.052610|0.061605|0.045620|0.045138|0.044641|0.057028|0.079467|0.066214|0.068793|0.083210|0.082496|0.082293|0.078901|0.126843|0.128240|0.212874|0.215723|0.301297|0.500000|
|1.600543|1.548936|1.537975|1.390479|2.932780|1.855919|3.554452|2.591708|2.174641|2.422656|3.929892|3.493969|6.099316|4.422070|0.113076|4.170220|6.736433|6.457741|6.591545|5.688258|6.935156|12.448047|0.225290|0.181235|17.640713|8.723915|4.311886|6.421581|4.237469|3.908358|3.443120|3.244558|3.427148|3.898586|6.793408|6.849888|0.048317|0.044242|0.041700|0.040195|0.041453|0.046089|0.038400|0.037602|0.036723|0.048931|0.063355|0.058233|0.062495|0.068190|0.078466|0.113930|0.094408|0.235282|0.142253|0.127350|0.131845|0.208979|0.143108|0.500000|
|1.522978|1.498883|1.504557|1.350290|2.848617|1.801419|3.430405|2.534684|2.140366|2.310452|3.761632|3.185156|5.313950|4.072816|0.114034|3.726991|5.354106|4.564920|5.423160|4.887971|5.576674|12.359283|0.222375|0.224437|17.626214|8.774238|3.472827|5.555094|3.244957|3.098963|2.747478|2.554587|2.637199|2.947090|5.333107|5.707750|0.045705|0.041824|0.039692|0.039250|0.040998|0.045056|0.037093|0.036852|0.035618|0.048024|0.063069|0.058261|0.059308|0.063722|0.077559|0.107819|0.085458|0.140647|0.105002|0.107541|0.128505|0.143075|0.126446|0.301741|0.500000|
|1.775497|1.768858|1.764338|1.575031|3.451297|2.240883|4.262277|3.238903|2.876264|3.139861|5.547716|4.750385|7.167970|7.081721|0.227868|5.466430|6.705121|5.486065|8.782672|6.795319|5.675115|9.380322|0.144066|0.204782|8.922675|17.515872|3.900547|6.326259|3.283847|2.943391|2.521460|2.367019|2.538459|2.977354|5.171072|5.117462|0.053500|0.048815|0.045464|0.045210|0.048311|0.053102|0.043288|0.043143|0.040957|0.060560|0.085752|0.078887|0.078424|0.083962|0.118320|0.158885|0.118273|0.141281|0.123306|0.139214|0.199217|0.132209|0.127526|0.173212|0.217329|0.500000|
|1.664503|1.638322|1.608760|1.475475|3.183004|2.036106|3.820947|2.947927|2.563727|2.897879|5.032642|4.466588|7.001057|6.869860|0.185358|6.925306|9.458617|7.023227|8.718574|5.508150|4.884708|7.628038|0.127155|0.143414|9.012890|17.586989|5.555573|8.766233|4.427241|3.948464|3.195937|2.886577|3.068689|3.719063|5.983927|6.366045|0.049817|0.046376|0.042791|0.041502|0.043822|0.047877|0.040984|0.040219|0.038481|0.055873|0.073651|0.070470|0.075110|0.077921|0.105643|0.217531|0.138617|0.190965|0.140769|0.122968|0.139144|0.128900|0.107659|0.213797|0.212856|0.304208|0.500000|
|1.377760|1.328045|1.276380|1.230129|2.527593|1.552696|2.846366|2.217433|1.808997|2.063106|3.204707|2.701912|4.764678|3.153079|0.079494|3.921832|6.726165|4.165239|3.366694|2.731986|2.665163|3.693446|0.071622|0.068277|3.323087|3.471457|7.137374|12.626295|8.861673|17.765712|8.942135|5.631144|4.981478|5.619615|8.327826|16.693708|0.040451|0.039238|0.036013|0.033543|0.034497|0.037138|0.034786|0.033249|0.032475|0.043279|0.049728|0.049652|0.057214|0.056822|0.064914|0.113043|0.100140|0.128571|0.101324|0.072218|0.067991|0.080025|0.064556|0.104740|0.087186|0.082749|0.113290|0.500000|
|1.343033|1.262169|1.212990|1.171298|2.337163|1.413047|2.620865|1.951888|1.537616|1.738450|2.556922|2.143585|4.055775|2.273949|0.056914|2.509520|4.201440|3.108509|2.509665|2.292869|2.370187|3.096109|0.062849|0.056622|2.487881|2.407340|3.555419|5.626891|4.940147|5.617825|8.887826|17.762089|8.893779|5.617489|16.592430|16.612297|0.039540|0.038285|0.035693|0.032370|0.032326|0.035276|0.033128|0.031254|0.031376|0.038017|0.042486|0.041193|0.048050|0.049828|0.050011|0.066650|0.066793|0.097395|0.086545|0.063907|0.056489|0.074829|0.060040|0.079646|0.064200|0.058821|0.069869|0.124017|0.500000|
|1.873557|1.737800|1.638664|1.571643|3.296047|2.056543|3.857281|2.869886|2.326262|2.828846|4.288074|3.939990|8.083267|4.027921|0.091467|4.590378|9.019177|6.731136|4.402513|3.781821|3.511906|4.160428|0.078722|0.075357|3.336731|3.585760|6.852009|8.902724|8.813986|5.608354|4.980520|5.642314|8.979154|17.756414|16.818148|8.328733|0.056278|0.053985|0.048489|0.042885|0.043231|0.048206|0.044687|0.041544|0.041376|0.054744|0.063566|0.060835|0.077835|0.082970|0.079963|0.107496|0.123060|0.183143|0.221191|0.111784|0.087643|0.111725|0.084966|0.104068|0.079669|0.084285|0.101354|0.123184|0.124281|0.500000|
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