Version2.0
2020-04-14T15:44:52Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
06-Apr-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1cc(oc1)[C@@H]2C[C@H](n3c(cc(n3)C(=O)N4CC[NH+](CC4)C56CC7CC(C5)CC(C7)C6)N2)C(F)(F)F C12374901
RHF
6-31G(d)
(6D,7F)
c1cc(oc1)[C@@H]2C[C@H](n3c(cc(n3)C(=O)N4CC[NH+](CC4)C56CC7CC(C5)CC(C7)C6)N2)C(F)(F)F
C01[X(C26H33F3N5O2)]
201
C1
606
O=C(c1nn2c(c1)N[C@@H](C[C@H]2C(F)(F)F)c1ccco1)N1CC[NH+](CC1)C12CC3CC(C2)CC(C1)C3
O=C(c1nn2c(c1)N[C@@H](C[C@H]2C(F)(F)F)c1ccco1)N1CC[NH+](CC1)C12CC3CC(C2)CC(C1)C3
FC(F)(F)[C@@H]1C[C@H](Nc2cc(nn12)C(=O)N3CC[NH+](CC3)C45CC6CC(CC(C6)C4)C5)c7occc7
InChIKey=FCDAFKFCRCAGPB-JAQMEJCISA-O
InChI=1S/C26H32F3N5O2/c27-26(28,29)22-11-19(21-2-1-7-36-21)30-23-12-20(31-34(22)23)24(35)32-3-5-33(6-4-32)25-13-16-8-17(14-25)10-18(9-16)15-25/h1-2,7,12,16-19,22,30H,3-6,8-11,13-15H2/p+1/t16?,17?,18?,19-,22-,25?/m0/s1
InChI=1/C26H32F3N5O2/c27-26(28,29)22-11-19(21-2-1-7-36-21)30-23-12-20(31-34(22)23)24(35)32-3-5-33(6-4-32)25-13-16-8-17(14-25)10-18(9-16)15-25/h1-2,7,12,16-19,22,30H,3-6,8-11,13-15H2/p+1/t16?,17?,18?,19-,22-,25?/m0/s1/fC26H33F3N5O2/h33H/q+1
c1cc(oc1)[C@@H]2C[C@H](n3c(cc(n3)C(=O)N4CC[NH+](CC4)C56CC7CC(C5)CC(C7)C6)N2)C(F)(F)F
C01[X(C26H33F3N5O2)]
201
C01
606
O=C(c1nn2c(c1)N[C@@H](C[C@H]2C(F)(F)F)c1ccco1)N1CC[NH+](CC1)C12CC3CC(C2)CC(C1)C3
O=C([C@H]1NN2[C@@H](C1)N[C@@H](C[C@H]2C(F)(F)F)c1ccco1)N1CC[N@H](CC1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
FC(F)(F)[C@@H]1C[C@H](N[C@@H]2C[C@H](NN12)C(=O)N3CC[NH](CC3)C45CC6CC(CC(C6)C4)C5)c7occc7
InChIKey=LDXRLCDLVAQURC-ZTQFDMJPSA-N
InChI=1S/C26H37F3N5O2/c27-26(28,29)22-11-19(21-2-1-7-36-21)30-23-12-20(31-34(22)23)24(35)32-3-5-33(6-4-32)25-13-16-8-17(14-25)10-18(9-16)15-25/h1-2,7,16-20,22-23,30-31,33H,3-6,8-15H2/t16-,17+,18-,19-,20-,22-,23-,25-/m0/s1
InChI=1/C26H37F3N5O2/c27-26(28,29)22-11-19(21-2-1-7-36-21)30-23-12-20(31-34(22)23)24(35)32-3-5-33(6-4-32)25-13-16-8-17(14-25)10-18(9-16)15-25/h1-2,7,16-20,22-23,30-31,33H,3-6,8-15H2/t16-,17+,18-,19-,20-,22-,23-,25-/m0/s1
4184.1918263104
-1723.8887997
1-A
22079.9952
133
473
606
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.04230 0.06293 0.08539 0.08809 0.11465 0.12100 0.13146 0.13364 0.14323 0.15033 0.15393 0.15857 0.16188 0.16400 0.16736 0.17364 0.17640 0.17998 0.18091 0.18363 0.18798 0.19224 0.19537 0.19869 0.20539 0.20776 0.21023 0.21435 0.22166 0.22698 0.22870 0.23705 0.23844 0.24054 0.24459 0.24571 0.24765 0.25354 0.25787 0.25812 0.26668 0.26917 0.27232 0.27576 0.27732 0.28839 0.29500 0.29599 0.29822 0.30134 0.30581 0.30885 0.31577 0.31792 0.32340 0.32589 0.34361 0.34452 0.35027 0.35455 0.36239 0.36784 0.37328 0.37705 0.38251 0.38863 0.39223 0.39276 0.40438 0.40764 0.41792 0.43697 0.45561 0.47047 0.49761 0.52016 0.53735 0.54279 0.55888 0.56528 0.58490 0.59019 0.59916 0.60354 0.61013 0.61166 0.61928 0.62406 0.62913 0.63475 0.64433 0.64799 0.65394 0.66089 0.66984 0.67504 0.67801 0.68346 0.69241 0.70008 0.70081 0.71241 0.72255 0.72336 0.72570 0.73678 0.74201 0.74442 0.75296 0.75740 0.76607 0.77206 0.77531 0.77799 0.78115 0.79662 0.80371 0.80935 0.81049 0.81612 0.81773 0.81891 0.82955 0.83550 0.83849 0.84719 0.84979 0.85648 0.86662 0.87202 0.87598 0.88342 0.88632 0.89629 0.90308 0.90647 0.91287 0.91409 0.92222 0.93310 0.93700 0.94158 0.94582 0.96016 0.96476 0.97658 0.97943 0.98717 0.99600 0.99662 0.99759 1.00296 1.00533 1.01686 1.02018 1.02564 1.02858 1.02986 1.03549 1.03652 1.04046 1.04310 1.04560 1.04696 1.05137 1.05403 1.06206 1.06299 1.07056 1.07332 1.07427 1.07914 1.08756 1.09542 1.09857 1.10130 1.10343 1.10970 1.11182 1.11867 1.12711 1.13093 1.14228 1.14417 1.14999 1.15067 1.15659 1.16058 1.16702 1.17179 1.17653 1.18565 1.19003 1.19634 1.21448 1.23195 1.24428 1.24856 1.25844 1.26460 1.27458 1.28173 1.28840 1.29085 1.30074 1.30739 1.31308 1.31459 1.32151 1.33150 1.33843 1.35544 1.35678 1.36623 1.37252 1.38401 1.38632 1.39881 1.40872 1.42312 1.43390 1.44549 1.45728 1.46224 1.47522 1.50516 1.51913 1.53812 1.54265 1.54492 1.55056 1.55571 1.55854 1.56260 1.56528 1.57218 1.57992 1.59203 1.59585 1.60260 1.60636 1.61099 1.62057 1.62612 1.64389 1.65031 1.65173 1.67038 1.67653 1.68957 1.69887 1.71051 1.71817 1.72957 1.74158 1.74428 1.75494 1.77024 1.77580 1.78813 1.79712 1.80719 1.83688 1.83901 1.84619 1.84874 1.85999 1.86139 1.87973 1.88525 1.89023 1.91358 1.92888 1.93524 1.93807 1.95028 1.96651 1.97046 1.97328 1.98415 1.99346 2.00666 2.01203 2.01357 2.03223 2.03536 2.04028 2.04311 2.05296 2.05478 2.06423 2.06588 2.06835 2.07098 2.08348 2.09427 2.09737 2.10722 2.11003 2.11457 2.11863 2.12677 2.13578 2.14036 2.14725 2.15094 2.15353 2.16186 2.17564 2.19692 2.20679 2.21740 2.21896 2.23284 2.24014 2.24366 2.24688 2.26009 2.27081 2.27180 2.27598 2.27966 2.28841 2.29389 2.29947 2.30925 2.31144 2.32011 2.32911 2.33709 2.33977 2.34679 2.36638 2.37533 2.37653 2.38488 2.38831 2.39427 2.40699 2.41337 2.42449 2.43651 2.43723 2.44081 2.44136 2.45204 2.47567 2.47689 2.48397 2.48606 2.49028 2.50126 2.51352 2.51692 2.52628 2.52914 2.54166 2.54680 2.55959 2.56833 2.57166 2.57628 2.58827 2.59643 2.60213 2.60484 2.60804 2.61577 2.61634 2.62356 2.63740 2.64064 2.64328 2.65104 2.65545 2.65818 2.66445 2.67160 2.70812 2.71364 2.72557 2.74001 2.75458 2.75757 2.76900 2.78180 2.80238 2.81968 2.82623 2.84154 2.86210 2.86591 2.87691 2.88137 2.89083 2.89697 2.90088 2.90736 2.91481 2.93633 2.94208 2.94886 2.95443 2.96410 2.97203 2.97631 2.99203 3.00225 3.01242 3.02849 3.03083 3.04743 3.05114 3.06863 3.07462 3.08446 3.09051 3.11658 3.12972 3.13580 3.16249 3.17017 3.18680 3.24155 3.25038 3.29855 3.30861 3.33488 3.34359 3.36735 3.38644 3.40814 3.43765 3.49406 3.49795 3.59131 3.63761 4.23616 4.30018 4.38491 4.39140 4.42648 4.47737 4.49306 4.52361 4.52716 4.53168 4.58310 4.59750 4.60776 4.60984 4.61563 4.66398 4.69146 4.70024 4.73008 4.75657 4.80050 4.83452 4.83655 4.84088 4.86985 4.88808 4.98162 4.99595 5.01329 5.07717 5.12247 5.12486 5.13985 5.16748 5.28402 5.79950
11.65427
8.2463 -0.1546 0.1921
8.2500
|XX|YY|ZZ|XY|XZ|YZ|
-72.6579 -205.2707 -195.0645 -12.5909 4.1746 -9.5249
|XX|YY|ZZ|XY|XZ|YZ|
85.0065 -47.6063 -37.4001 -12.5909 4.1746 -9.5249
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-78.4473 51.4949 -12.3484 46.3148 37.6145 -41.6072 -17.4387 19.0333 25.8009 8.6469
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
7.8353 11.7075 14.9653 28.2550 43.7658 49.5670 54.8598 65.0913 79.4285 95.3064 111.1219 125.2563 140.7352 160.9229 203.3857 207.9463 210.5486 222.3415 238.1690 269.3682 288.5950 303.5023 324.0878 331.1684 342.4978 360.4306 365.6659 393.0186 402.1593 413.5479 432.1366 437.7174 441.4770 447.2546 458.9797 477.1116 479.9806 497.2564 514.5670 515.7425 530.3702 541.4584 577.4380 598.9669 608.6486 626.5982 656.7888 680.3392 700.2587 701.0474 703.4094 722.3824 741.1971 754.3075 761.3330 772.7178 773.1259 801.0162 826.1416 836.0035 852.2816 863.0301 866.3638 872.8089 885.8396 893.2376 903.3154 911.3607 948.8351 957.6124 969.1922 975.0176 976.7527 982.6481 986.7872 998.5431 1004.2840 1019.1191 1020.3744 1020.8854 1029.6655 1041.5800 1057.4319 1070.4250 1073.2096 1075.8805 1104.9252 1106.1869 1117.5855 1126.4052 1131.0747 1137.1811 1141.5357 1143.0243 1147.9315 1164.0369 1166.7763 1196.9062 1215.8589 1222.6643 1223.4250 1234.1444 1236.3530 1237.6102 1256.7939 1270.2767 1273.4012 1305.4916 1309.2823 1326.2681 1329.2614 1334.3043 1338.6982 1348.3673 1351.7564 1362.9628 1374.9908 1384.9990 1406.8292 1410.3017 1432.1561 1437.0255 1439.1841 1443.2946 1446.3640 1452.2262 1457.8311 1460.8614 1479.9810 1486.6271 1487.3340 1488.5705 1492.9507 1503.7890 1512.6953 1514.5347 1526.8523 1527.7882 1530.3886 1536.0193 1539.4773 1541.1334 1544.7614 1546.9154 1549.2618 1559.0111 1575.3024 1576.4933 1583.1590 1596.1565 1615.5278 1629.1855 1633.8524 1634.6458 1635.7754 1639.3609 1645.6617 1646.3311 1647.8800 1651.1188 1655.1533 1675.3119 1680.0629 1705.7745 1723.2221 1770.0748 1814.1195 1957.1101 3179.3722 3191.2537 3195.0005 3198.6083 3208.6074 3209.0033 3210.1491 3224.0703 3245.1364 3246.7184 3249.7312 3250.5008 3251.2140 3252.8951 3260.5100 3268.7413 3274.2871 3275.4808 3275.9348 3290.3008 3309.0607 3322.9380 3327.2600 3354.2756 3384.3409 3395.4050 3398.0818 3437.5627 3452.7470 3470.9247 3487.7236 3678.6056 3840.1927
5.9618 4.8579 4.8866 5.3698 5.6884 7.0026 8.2483 8.0272 5.0962 4.4823 4.4580 5.2440 5.9291 4.7107 5.1647 3.4517 3.7034 4.0781 5.6195 6.7884 5.3488 3.1115 4.0793 2.1185 6.4607 3.8935 2.7915 3.3249 4.0534 2.8417 3.1006 4.2098 4.1587 3.4562 2.9483 1.8554 1.8752 3.0774 2.6323 2.2825 4.6956 2.8033 3.1536 4.0254 4.5637 5.1345 2.8814 4.7561 3.7122 3.6553 3.9353 4.1886 5.1082 5.2226 3.1794 3.3918 4.0532 3.8010 3.5144 3.9232 2.4132 3.2060 1.2731 2.6764 2.6747 3.6924 5.4068 1.7397 4.0579 1.3641 5.9714 1.8002 1.5899 1.7628 2.3627 3.9744 3.6246 2.0578 1.4036 2.1219 2.3051 2.8024 2.1703 2.1171 2.0858 2.9377 1.5815 2.2838 2.4440 2.0169 3.5676 2.6444 1.9894 1.7081 1.9207 2.5548 2.8900 3.1254 1.7987 1.8560 2.1722 1.3147 1.3987 1.0723 1.0790 1.5668 1.7228 2.1977 1.2334 1.5023 2.6717 1.1329 2.0797 1.8036 1.6020 4.5992 1.9772 3.3997 1.9496 1.7155 1.9265 1.7519 1.6311 3.0487 1.8982 1.7312 1.4407 1.7121 1.8426 1.4742 1.3561 1.3969 1.4523 1.4396 1.4765 1.3528 1.4827 1.5673 1.3936 1.6221 1.5459 1.5423 2.4205 1.3674 1.5564 2.3795 1.3085 1.5178 2.0083 1.5009 2.3250 1.1008 1.0953 1.0971 1.1199 1.1546 1.1104 1.1036 1.1101 1.1268 1.1052 1.0992 3.2648 4.7823 7.4289 5.1996 6.0231 12.3866 1.0767 1.0709 1.0756 1.0698 1.0649 1.0646 1.0682 1.0640 1.0896 1.0885 1.0963 1.1005 1.0952 1.0677 1.0975 1.1024 1.0945 1.0938 1.0868 1.0864 1.0646 1.1024 1.0611 1.0923 1.1076 1.1109 1.0910 1.0965 1.0968 1.0998 1.1068 1.0773 1.0775
0.0002 0.0004 0.0006 0.0025 0.0064 0.0101 0.0146 0.0200 0.0189 0.0240 0.0324 0.0485 0.0692 0.0719 0.1259 0.0879 0.0967 0.1188 0.1878 0.2902 0.2625 0.1689 0.2524 0.1369 0.4465 0.2980 0.2199 0.3026 0.3863 0.2863 0.3411 0.4752 0.4776 0.4073 0.3659 0.2488 0.2545 0.4483 0.4106 0.3577 0.7782 0.4842 0.6195 0.8509 0.9961 1.1878 0.7323 1.2970 1.0725 1.0584 1.1472 1.2878 1.6534 1.7508 1.0858 1.1932 1.4274 1.4369 1.4132 1.6155 1.0328 1.4069 0.5630 1.2013 1.2366 1.7358 2.5994 0.8514 2.1524 0.7370 3.3048 1.0083 0.8937 1.0029 1.3555 2.3348 2.1539 1.2592 0.8610 1.3030 1.4399 1.7913 1.4298 1.4292 1.4154 2.0035 1.1376 1.6465 1.7985 1.5078 2.6891 2.0148 1.5274 1.3148 1.4912 2.0396 2.3180 2.6380 1.5666 1.6347 1.9156 1.1798 1.2596 0.9677 1.0041 1.4895 1.6459 2.2068 1.2457 1.5569 2.7814 1.1884 2.1959 1.9320 1.7247 5.0339 2.2024 3.8423 2.2734 2.0104 2.3280 2.1316 1.9905 3.7418 2.3396 2.1511 1.8041 2.1527 2.3779 1.9196 1.7675 1.8237 1.9072 1.9181 1.9907 1.8283 2.0366 2.1554 1.9231 2.2549 2.1587 2.1582 3.4032 1.9279 2.2009 3.4075 1.9132 2.2226 2.9657 2.2529 3.5752 1.7214 1.7228 1.7272 1.7655 1.8283 1.7718 1.7623 1.7760 1.8099 1.7839 1.8177 5.4294 8.1984 12.9974 9.5985 11.6790 27.9534 6.4123 6.4258 6.4693 6.4489 6.4596 6.4593 6.4857 6.5165 6.7604 6.7600 6.8216 6.8510 6.8209 6.6561 6.8742 6.9396 6.9138 6.9144 6.8715 6.9296 6.8681 7.1722 6.9209 7.2410 7.4748 7.5460 7.4224 7.6344 7.7035 7.8061 7.9325 8.5892 9.3624
0.4196 0.5528 1.2736 0.4913 3.2024 2.8694 1.5736 0.6252 2.5086 2.8871 1.3288 1.7162 0.6947 0.2508 1.2369 2.6482 0.7570 3.4525 0.5353 1.2286 0.9976 2.8373 1.2548 0.0801 2.3062 1.5313 0.5128 9.9265 4.8114 0.4771 3.8781 1.0551 5.2082 28.7315 11.8133 1.1659 0.9151 21.0741 0.7533 2.2540 28.4997 2.7150 48.5178 27.9020 23.8140 2.3537 7.1136 20.9287 0.2660 0.1779 2.9058 2.4985 33.5221 19.1424 3.7529 4.3499 4.0656 8.9418 1.3157 4.4047 76.9632 8.2385 54.6422 0.0418 2.6935 26.5789 3.3163 1.4927 110.4465 8.4452 4.9631 1.2943 1.4685 3.2130 5.2744 10.2805 43.5106 2.7465 0.6063 0.3726 0.9077 27.7613 4.6918 64.0290 11.9740 79.1246 31.7570 24.7879 4.4615 39.2363 36.7352 16.4639 0.8600 1.7843 4.2165 18.4110 29.6311 32.5447 94.8330 2.2918 15.9555 5.5535 48.8546 4.6930 0.2481 5.6311 32.5849 51.1539 8.4122 65.3727 63.8492 8.4503 2.3498 36.2984 41.0018 206.0758 29.6320 166.9166 25.0219 107.3955 26.7369 83.9927 0.6755 149.4925 102.1851 0.4540 21.9932 2.2209 45.8879 48.4442 0.1809 1.9301 3.9795 42.1320 45.6264 7.0005 7.4760 6.8661 5.3052 6.5673 4.5371 1.2654 48.9833 0.4498 7.6032 3.4097 33.6867 51.0788 250.2976 23.9198 37.0693 0.1358 2.4042 0.5298 10.9512 16.7886 5.9190 12.9910 7.0143 7.6138 24.6075 5.9333 226.8281 2.8659 151.7750 336.7065 0.5372 377.4800 27.8853 4.0321 59.6409 42.5680 34.3916 43.6167 10.5300 20.7366 54.9951 83.3442 1.2919 0.6931 0.9840 7.1407 98.9609 2.6944 42.8618 31.0415 19.6759 6.2459 10.5624 12.2608 6.2563 4.8557 6.3263 3.4951 6.0369 2.9573 0.2218 3.7618 0.9430 21.9399 47.0765
0.4807 0.0405 0.0629 1.0732 2.8434 2.6650 0.3096 0.7881 0.2836 0.4972 0.6219 5.0049 0.3323 0.2275 0.9346 0.2032 0.9213 0.9088 2.7939 1.1499 1.8798 0.7272 0.7972 0.1070 0.7888 1.0925 0.4393 0.3691 1.1427 1.0142 0.6349 0.4912 0.5168 0.9348 2.8038 0.4168 0.6643 0.4023 1.6466 3.1580 0.2325 0.6724 0.7843 3.1971 1.5725 1.2064 0.7434 2.4350 1.8237 1.5499 0.7734 2.8100 10.4922 3.3207 2.0216 10.1864 2.6174 0.9764 14.0728 2.7836 2.4084 6.3155 1.7535 0.3031 1.8410 0.3261 1.8887 1.2484 4.8891 1.0088 5.1458 1.1231 0.2766 0.8639 3.5940 0.9942 6.3744 4.7677 1.7752 3.1643 1.5901 5.5651 21.3870 8.4413 6.5110 7.3961 2.3333 1.8147 2.6024 2.2979 2.7053 10.0663 1.1948 0.4736 0.5695 0.8071 14.9054 12.2295 2.6002 6.0336 4.7458 1.8036 1.2619 0.2777 0.4790 1.4083 3.7584 0.7170 1.8749 4.8961 6.3295 24.9057 7.6917 4.3710 51.5607 7.5351 3.8630 7.8769 19.3692 7.1828 4.2598 6.6150 10.3474 7.1171 7.4019 0.3547 11.3901 0.6424 5.1449 15.5312 0.0385 0.2256 1.3483 0.9637 1.3155 1.7581 1.1823 0.4854 1.8635 3.7601 2.1621 2.3006 16.9537 1.2342 8.0289 8.6433 4.3063 3.3975 1.4332 13.3302 14.4554 3.0674 32.3539 28.1094 7.8911 8.0593 1.2270 1.5010 0.8500 6.9548 3.6921 2.4238 24.4056 76.9413 25.7955 20.9512 26.6751 35.6931 46.6875 7.9408 122.7239 55.2702 43.4622 53.4535 99.0858 41.4758 75.7998 50.2230 142.8800 41.9105 151.6515 73.6199 275.7065 17.8399 63.7866 83.2031 117.4611 35.1002 39.6546 72.6751 64.0045 53.1075 50.7965 26.3194 109.2480 78.3663 104.9608 70.2736 93.6194 22.1541 78.1599
0.7028 0.6626 0.7468 0.7233 0.7455 0.7391 0.6030 0.7324 0.4514 0.7230 0.7476 0.6928 0.4959 0.6904 0.1237 0.7281 0.6556 0.7269 0.1372 0.3291 0.7422 0.6437 0.3507 0.4056 0.2083 0.1680 0.4297 0.7378 0.6889 0.7126 0.6844 0.7496 0.6102 0.0973 0.2491 0.6782 0.5613 0.2386 0.2816 0.1731 0.7480 0.6674 0.7022 0.1874 0.4769 0.6561 0.7500 0.4464 0.7341 0.7455 0.7116 0.1019 0.0618 0.7162 0.5525 0.0138 0.3047 0.6854 0.0057 0.1126 0.5854 0.0680 0.7490 0.6826 0.0386 0.6101 0.6139 0.6920 0.0791 0.7414 0.7414 0.2143 0.2738 0.2738 0.1211 0.7405 0.2805 0.6981 0.7343 0.7499 0.6732 0.3232 0.6484 0.7493 0.7449 0.7102 0.6245 0.6815 0.6790 0.3356 0.1113 0.3044 0.7405 0.4559 0.3861 0.7275 0.5433 0.2825 0.4671 0.7373 0.3777 0.7278 0.5907 0.7127 0.7147 0.4253 0.7212 0.7453 0.7389 0.7492 0.3832 0.7485 0.7500 0.0554 0.6868 0.5996 0.7496 0.7403 0.6344 0.7466 0.2221 0.7373 0.7499 0.7330 0.7206 0.7469 0.6686 0.6760 0.4269 0.5190 0.6514 0.7131 0.7498 0.6164 0.4879 0.5821 0.5423 0.7399 0.6624 0.5304 0.7468 0.6888 0.6511 0.2595 0.2162 0.6032 0.7184 0.7387 0.7414 0.6512 0.7143 0.7497 0.7499 0.7462 0.7469 0.4791 0.7415 0.7235 0.6834 0.5403 0.7496 0.0389 0.2376 0.1373 0.3122 0.4413 0.2959 0.1345 0.2483 0.6679 0.1962 0.2971 0.7232 0.7489 0.0609 0.2031 0.7413 0.4173 0.1133 0.7053 0.2245 0.2184 0.2918 0.5564 0.7496 0.3403 0.1783 0.3431 0.0350 0.5271 0.0274 0.2861 0.4523 0.7234 0.2844 0.6223 0.2800 0.2886 0.1392 0.1801 0.2526
0.8255 0.7971 0.8550 0.8394 0.8542 0.8500 0.7524 0.8455 0.6220 0.8392 0.8556 0.8185 0.6630 0.8168 0.2202 0.8426 0.7920 0.8419 0.2413 0.4952 0.8520 0.7833 0.5193 0.5771 0.3447 0.2877 0.6011 0.8491 0.8158 0.8322 0.8126 0.8569 0.7579 0.1773 0.3988 0.8082 0.7190 0.3852 0.4395 0.2951 0.8558 0.8006 0.8250 0.3157 0.6458 0.7923 0.8571 0.6172 0.8467 0.8542 0.8315 0.1849 0.1165 0.8347 0.7118 0.0273 0.4671 0.8133 0.0113 0.2023 0.7385 0.1273 0.8565 0.8114 0.0743 0.7578 0.7608 0.8180 0.1467 0.8515 0.8515 0.3529 0.4299 0.4299 0.2160 0.8509 0.4381 0.8222 0.8468 0.8571 0.8047 0.4885 0.7867 0.8567 0.8538 0.8306 0.7688 0.8106 0.8088 0.5025 0.2003 0.4667 0.8509 0.6263 0.5571 0.8422 0.7041 0.4405 0.6367 0.8488 0.5483 0.8425 0.7427 0.8323 0.8336 0.5968 0.8380 0.8541 0.8499 0.8566 0.5540 0.8562 0.8571 0.1051 0.8143 0.7497 0.8569 0.8508 0.7763 0.8549 0.3635 0.8488 0.8571 0.8460 0.8376 0.8551 0.8014 0.8067 0.5984 0.6833 0.7889 0.8325 0.8570 0.7627 0.6558 0.7359 0.7032 0.8505 0.7969 0.6931 0.8551 0.8157 0.7887 0.4121 0.3556 0.7525 0.8361 0.8497 0.8515 0.7888 0.8333 0.8569 0.8571 0.8546 0.8551 0.6479 0.8516 0.8395 0.8119 0.7016 0.8569 0.0749 0.3840 0.2415 0.4759 0.6123 0.4566 0.2371 0.3978 0.8009 0.3281 0.4581 0.8394 0.8564 0.1148 0.3377 0.8514 0.5889 0.2036 0.8272 0.3667 0.3585 0.4517 0.7150 0.8569 0.5078 0.3027 0.5110 0.0677 0.6903 0.0533 0.4449 0.6229 0.8395 0.4429 0.7672 0.4376 0.4479 0.2444 0.3052 0.4033
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 68 69
6 6 6 8 6 6 1 6 6 1 7 6 6 6 7 6 8 7 6 6 7 1 6 6 6 6 6 6 6 6 6 6 6 6 7 6 9 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 15.99491 12.00000 12.00000 1.00783 12.00000 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 18.99840 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
8818.1087 34245.3069 36788.0319
0.99999 0.00402 -0.00013 -0.00402 0.99923 -0.03890 -0.00003 0.03890 0.99924
1
0.00982 0.00253 0.00235
0.20466 0.05270 0.04906
11.27 16.84 21.53 40.65 62.97 71.32 78.93 93.65 114.28 137.12 159.88 180.22 202.49 231.53 292.63 299.19 302.93 319.90 342.67 387.56 415.22 436.67 466.29 476.48 492.78 518.58 526.11 565.47 578.62 595.00 621.75 629.78 635.19 643.50 660.37 686.46 690.59 715.44 740.35 742.04 763.08 779.04 830.80 861.78 875.71 901.53 944.97 978.86 1007.52 1008.65 1012.05 1039.35 1066.42 1085.28 1095.39 1111.77 1112.36 1152.48 1188.63 1202.82 1226.24 1241.71 1246.50 1255.78 1274.53 1285.17 1299.67 1311.24 1365.16 1377.79 1394.45 1402.83 1405.33 1413.81 1419.77 1436.68 1444.94 1466.29 1468.09 1468.83 1481.46 1498.60 1521.41 1540.10 1544.11 1547.95 1589.74 1591.56 1607.96 1620.65 1627.36 1636.15 1642.42 1644.56 1651.62 1674.79 1678.73 1722.08 1749.35 1759.14 1760.24 1775.66 1778.84 1780.64 1808.25 1827.64 1832.14 1878.31 1883.77 1908.20 1912.51 1919.77 1926.09 1940.00 1944.88 1961.00 1978.31 1992.70 2024.11 2029.11 2060.55 2067.56 2070.66 2076.58 2081.00 2089.43 2097.49 2101.85 2129.36 2138.92 2139.94 2141.72 2148.02 2163.62 2176.43 2179.08 2196.80 2198.15 2201.89 2209.99 2214.96 2217.35 2222.57 2225.67 2229.04 2243.07 2266.51 2268.22 2277.81 2296.51 2324.38 2344.03 2350.75 2351.89 2353.52 2358.67 2367.74 2368.70 2370.93 2375.59 2381.40 2410.40 2417.24 2454.23 2479.33 2546.74 2610.11 2815.84 4574.41 4591.50 4596.89 4602.08 4616.47 4617.04 4618.69 4638.72 4669.03 4671.30 4675.64 4676.75 4677.77 4680.19 4691.15 4702.99 4710.97 4712.69 4713.34 4734.01 4761.00 4780.97 4787.19 4826.05 4869.31 4885.23 4889.08 4945.89 4967.73 4993.89 5018.06 5292.69 5525.18
0.632009
0.659412
0.660356
0.569492
-1723.256790
-1723.229388
-1723.228444
-1723.319307
3.047560D-04
MUNgauss
RevisionA2.0
retrievium
14-Apr-2020
DUDE c1cc(oc1)[C@@H]2C[C@H](n3c(cc(n3)C(=O)N4CC[NH+](CC4)C56CC7CC(C5)CC(C7)C6)N2)C(F)(F)F C12374901
RHF
6-31G(d)
(6D,10F)
C1
504.258635
|X|Y|Z|
56.425870 43.187174 130.502656
68.257567
31
|36.858105|
|13.221084|36.858105|
|8.565029|14.211692|36.858105|
|8.621484|8.634272|14.108465|73.516695|
|14.249039|8.602464|8.760274|25.102096|36.858105|
|5.132826|7.342830|12.700012|13.858052|5.313125|36.858105|
|4.701155|7.056920|9.150602|10.249387|4.478672|17.607822|0.500000|
|4.119883|5.191372|7.465583|10.988865|4.436090|12.414759|0.249576|36.858105|
|3.771386|4.267220|5.959387|11.069765|4.413217|7.444190|0.153029|12.410887|36.858105|
|4.211952|4.512828|6.231329|13.225843|5.221016|6.461253|0.135328|8.777412|17.614913|0.500000|
|3.524897|3.924642|5.420554|10.394412|4.172015|6.811344|0.140838|7.870749|13.183878|0.255062|53.358707|
|3.696935|4.249001|5.912201|10.548832|4.250522|7.833463|0.161483|6.852917|7.665428|0.172593|19.252887|36.858105|
|3.140623|3.424017|4.353845|8.164304|3.605511|5.077983|0.116579|4.616027|5.304287|0.129770|11.846068|13.879738|36.858105|
|2.838341|2.996704|3.744033|7.361199|3.323730|4.213433|0.097482|4.258032|5.472499|0.136446|12.373478|8.747210|13.565128|36.858105|
|2.987443|3.166356|4.056447|8.115238|3.551661|4.622086|0.103989|5.155097|7.808894|0.187863|19.298001|8.547595|8.450720|14.640657|53.358707|
|2.406969|2.473967|2.944054|5.794076|2.782210|3.176348|0.076654|3.208143|3.939025|0.103264|7.344716|5.244089|7.385226|12.772573|10.654083|36.858105|
|2.339983|2.372270|2.761703|5.438908|2.687646|2.899803|0.071000|2.825186|3.321993|0.089102|5.916399|4.521789|6.405930|8.159272|7.537653|15.924477|73.516695|
|2.134842|2.188282|2.564894|4.997320|2.440526|2.770720|0.067960|2.913364|3.598449|0.094594|6.203099|4.138199|5.089299|7.732740|8.952523|13.862544|15.109176|53.358707|
|1.901243|1.918980|2.193564|4.273561|2.154592|2.312654|0.057704|2.403004|2.873406|0.077587|4.668610|3.200012|3.813876|5.041988|6.107660|7.838766|12.442088|18.011434|36.858105|
|1.847170|1.840898|2.088492|4.114325|2.102722|2.165766|0.054064|2.289648|2.766972|0.076635|4.284173|2.840497|3.199998|4.128783|5.501895|5.450747|8.696002|10.670652|12.480424|36.858105|
|1.795221|1.807738|2.055927|3.999812|2.028606|2.162920|0.054203|2.355878|2.869801|0.078608|4.305644|2.766895|3.000190|3.844999|5.480011|4.598813|6.961165|9.026301|7.598435|12.617529|53.358707|
|1.673881|1.697456|1.919562|3.678474|1.869248|2.037472|0.051585|2.210493|2.633568|0.071084|3.953270|2.590947|2.822798|3.530960|4.910019|4.228819|6.510415|8.250155|7.176474|9.379697|25.690957|0.500000|
|1.999300|2.041750|2.371992|4.609792|2.274899|2.550064|0.063045|2.860688|3.634065|0.097296|5.509082|3.359983|3.575027|4.814514|7.418540|5.364172|7.445857|10.694907|6.629811|7.723811|17.151425|0.260015|36.858105|
|2.054813|2.133523|2.505912|4.793097|2.324530|2.768236|0.068341|3.048473|3.817217|0.097794|6.278779|3.947249|4.443908|6.349751|8.886856|7.518878|9.419763|17.977677|7.956319|6.654720|10.417951|0.201454|12.528800|36.858105|
|1.681897|1.677359|1.880857|3.660216|1.890624|1.948872|0.049230|2.132499|2.560357|0.071624|3.672704|2.363659|2.486206|3.043906|4.438804|3.428350|5.418795|5.939452|4.846326|7.340477|16.685018|0.258507|7.369404|4.875087|36.858105|
|1.579940|1.592351|1.778567|3.400048|1.752733|1.865019|0.047594|2.071554|2.449450|0.067553|3.430066|2.204060|2.273273|2.719893|4.022473|2.943946|4.632853|4.974015|3.822903|4.902753|10.360900|0.207530|6.236998|4.367436|12.363752|36.858105|
|1.467592|1.468293|1.618334|3.087837|1.616868|1.675822|0.043098|1.851915|2.149011|0.060085|2.946677|1.914918|1.952007|2.272783|3.349733|2.417752|3.901366|3.892897|2.999582|3.738663|6.692156|0.132856|4.248599|3.247901|7.564012|12.373144|36.858105|
|1.360512|1.353799|1.480167|2.823991|1.493465|1.521988|0.039309|1.652144|1.892105|0.053012|2.628041|1.741828|1.797891|2.071957|2.976402|2.246913|3.711336|3.587131|2.878034|3.597801|5.951496|0.121697|3.557155|2.867395|6.432135|7.584612|12.431524|36.858105|
|1.423207|1.404173|1.536795|2.966141|1.575100|1.565847|0.040199|1.681901|1.941035|0.054886|2.731335|1.816650|1.897010|2.204007|3.132458|2.440539|4.078588|3.902544|3.246679|4.296756|6.673769|0.130118|3.735093|2.998120|7.564145|6.495472|7.637418|12.432144|36.858105|
|1.525632|1.511998|1.672533|3.241075|1.700787|1.717182|0.043779|1.841510|2.154265|0.060421|3.103530|2.058319|2.188350|2.605191|3.662502|2.986837|4.941480|4.995946|4.381874|6.436181|10.293886|0.197270|4.879374|3.809469|12.369500|7.611474|6.486352|7.569098|12.371276|36.858105|
|1.501555|1.466378|1.600998|3.122939|1.672152|1.610360|0.041175|1.732505|2.010812|0.057885|2.789329|1.841234|1.900209|2.200944|3.175374|2.390834|3.999236|3.724596|3.005313|3.954238|5.924476|0.108809|3.554962|2.827528|6.478387|5.379214|6.489184|7.579090|12.406671|7.622666|36.858105|
|1.648908|1.614855|1.779783|3.490390|1.850426|1.795720|0.045588|1.966974|2.327321|0.067456|3.178707|2.048914|2.084393|2.445419|3.639823|2.598591|4.237869|4.068207|3.142328|4.138357|6.645716|0.116484|4.241700|3.189046|7.616644|6.487563|7.596696|6.461496|7.604251|6.502804|12.411292|36.858105|
|1.554653|1.540683|1.694857|3.267783|1.723154|1.731959|0.044339|1.921917|2.247236|0.064151|3.022452|1.945029|1.956464|2.270705|3.405233|2.370228|3.832247|3.717824|2.806368|3.506280|5.941479|0.110463|3.994456|3.036863|6.484989|7.611314|12.403910|7.578817|6.492996|5.383739|7.596743|12.405469|36.858105|
|1.815213|1.786243|2.002014|3.966485|2.065002|2.036539|0.051055|2.238589|2.726916|0.078690|3.816101|2.417712|2.492050|3.033444|4.560402|3.290551|5.230303|5.354698|4.128433|5.914831|10.145371|0.157029|6.205381|4.224790|12.411162|7.566638|6.437196|5.328863|6.434125|7.578768|7.555678|12.340322|7.571947|36.858105|
|4.195813|5.312292|7.693067|11.222491|4.515110|13.064685|0.257609|7.872123|6.570415|0.152364|10.972170|13.911965|7.610631|5.387748|7.371921|3.837610|6.222432|4.350182|2.605463|2.359725|3.155182|0.060972|2.739545|3.110191|2.036218|1.928946|1.708637|1.561673|1.616278|1.799263|1.643077|1.816588|1.741480|2.090148|53.358707|
|2.959786|3.259927|4.107351|7.500518|3.342237|4.912830|0.115061|7.593268|12.493002|0.251051|10.597659|5.212800|4.180941|4.637192|8.954060|3.625172|5.353879|4.866227|2.877919|2.840541|4.228345|0.079532|4.088616|4.115702|2.805139|2.779475|2.416120|2.071037|2.080996|2.299858|2.144180|2.534097|2.520220|2.966248|6.198888|36.858105|
|2.594019|2.895843|3.565952|6.266682|2.852096|4.457962|0.109305|6.387028|8.051844|0.163201|9.362925|5.062887|4.211989|4.631522|8.343894|3.665546|5.360196|5.013831|2.928075|2.812258|4.243761|0.082130|4.142635|4.436142|2.753174|2.788997|2.386883|2.050957|2.036229|2.268656|2.049080|2.383781|2.411042|2.785683|6.030286|14.436232|97.533100|
|2.704865|2.852243|3.483894|6.720001|3.113690|3.870253|0.091903|5.168814|8.031290|0.209762|8.763384|4.433011|3.871116|4.628711|9.158356|3.834187|5.580809|5.411448|3.216416|3.308143|5.097448|0.093004|5.172821|4.732826|3.411877|3.358737|2.867302|2.396975|2.415476|2.688085|2.514708|3.074580|3.042982|3.710151|5.086722|14.392061|20.106681|97.533100|
|2.902593|3.205205|3.874581|6.854983|3.180702|4.476113|0.110356|6.938959|8.185037|0.200698|7.234324|4.068004|3.321829|3.530511|6.198692|2.901356|4.443430|3.918055|2.419618|2.427676|3.616766|0.068726|3.327972|3.255483|2.493176|2.521240|2.263642|1.940892|1.927495|2.079105|2.002936|2.363566|2.392251|2.664007|5.265928|14.413146|20.071238|20.188049|97.533100|
|17.807609|8.437830|5.840450|10.444367|8.837449|4.031210|0.106780|3.377217|3.127020|0.095958|4.010197|3.074543|2.698600|2.468856|3.500724|2.147666|3.750654|2.620370|1.740663|1.700375|2.246068|0.042886|1.813629|1.852230|1.559997|1.468133|1.375561|1.282963|1.342171|1.428391|1.418686|1.546590|1.458855|1.683523|4.668519|2.558644|5.113105|5.343914|5.715535|0.500000|
|8.444037|17.791334|8.828790|10.451545|5.856685|6.368050|0.197252|4.649719|3.699086|0.104948|4.649429|3.725282|3.059707|2.673647|3.806063|2.239371|3.830309|2.723033|1.766234|1.690604|2.270722|0.043864|1.874387|1.964797|1.552704|1.486825|1.376328|1.272025|1.311923|1.406949|1.363289|1.493864|1.436754|1.639771|6.458179|2.952454|6.058758|5.785802|6.650768|0.193129|0.500000|
|8.621247|5.816308|6.028261|16.470857|17.840235|4.256727|0.101036|3.784276|3.997170|0.133792|5.250933|3.826460|3.403151|3.251419|4.711903|2.800756|4.856516|3.362410|2.210998|2.186351|2.841543|0.053024|2.312302|2.327080|1.960069|1.795706|1.663536|1.543007|1.642531|1.770505|1.760776|1.945708|1.787390|2.169855|5.224349|3.142873|6.024978|6.848942|6.688543|0.195227|0.123121|0.500000|
|4.238664|5.312246|6.959541|10.239240|4.421881|8.845676|0.212922|17.634016|8.861891|0.219309|7.759037|5.007820|3.697938|3.507471|5.708190|2.773572|4.407503|3.500197|2.173184|2.110439|2.974235|0.056930|2.613157|2.701475|2.021511|1.979365|1.797175|1.600961|1.622375|1.752847|1.684789|1.917994|1.884986|2.146451|7.717784|6.724376|12.220089|10.807732|16.742500|0.097541|0.134452|0.104493|0.500000|
|3.411312|4.235842|5.531004|8.271909|3.575503|8.944249|0.224960|17.577578|8.872608|0.174201|9.325391|6.253549|4.421067|4.071290|6.527815|3.113027|4.849480|3.907454|2.362870|2.228960|3.157052|0.061299|2.826235|3.070172|2.088069|2.058440|1.832029|1.632360|1.646475|1.804973|1.676506|1.894941|1.875494|2.150541|9.745818|7.260018|16.481037|10.936768|15.029619|0.080317|0.111339|0.086938|0.301894|0.500000|
|2.952227|3.198431|3.886658|7.123224|3.302282|4.389918|0.106012|3.841710|4.144336|0.104482|8.025945|8.650420|17.836416|8.547229|7.906058|6.429155|11.390681|6.129491|3.573563|2.952811|3.702363|0.072145|3.116150|3.842603|2.272579|2.079681|1.802259|1.682779|1.779412|2.045426|1.772286|1.913008|1.795528|2.256558|8.769696|3.403118|7.806703|7.161763|6.345443|0.071660|0.080847|0.086917|0.088390|0.103931|0.500000|
|1.741894|1.770985|2.007013|3.839438|1.944916|2.135181|0.053999|2.220193|2.594533|0.069245|4.149358|2.887742|3.402865|4.271483|5.212238|6.078963|9.996550|12.426132|17.496599|8.829732|9.246139|0.208664|5.768090|7.117713|4.512678|3.759025|2.945726|2.867840|3.164541|4.249696|2.830514|2.903878|2.670874|3.668631|3.269991|2.638629|6.186347|6.529403|5.060276|0.044533|0.045737|0.054993|0.055989|0.061559|0.090435|0.500000|
|1.918844|1.919627|2.178587|4.269899|2.177451|2.263269|0.056549|2.297804|2.706530|0.073908|4.414541|3.124877|3.803015|4.823432|5.604418|7.664261|14.874390|12.532519|17.677327|8.923958|7.562253|0.145253|4.966253|5.731832|4.036770|3.223447|2.645796|2.590494|2.959459|3.850908|2.791677|2.859207|2.523564|3.632109|3.492101|2.632936|5.949478|6.494190|5.038652|0.048982|0.049000|0.062502|0.057828|0.062248|0.102158|0.302555|0.500000|
|1.692982|1.679557|1.879525|3.677123|1.908496|1.935118|0.048822|2.028142|2.394750|0.066582|3.644675|2.465717|2.758854|3.399254|4.489780|4.349539|7.383428|7.726740|8.884540|17.706210|12.287301|0.225304|5.618532|4.994623|6.880135|4.654589|3.712613|3.800680|4.761254|7.532061|4.175620|4.054357|3.412572|5.373299|2.851398|2.453788|5.482295|6.320665|4.824978|0.043683|0.043107|0.055259|0.052418|0.055007|0.072277|0.216731|0.212801|0.500000|
|1.989361|1.958192|2.227179|4.478634|2.298432|2.271327|0.056171|2.394902|2.937684|0.083316|4.526089|2.966164|3.308102|4.291584|5.844867|5.482107|8.837572|9.542268|8.829665|17.652954|12.349304|0.182242|7.004367|5.814153|6.711317|4.473019|3.577831|3.403577|4.132625|5.747828|4.103621|4.412823|3.558627|6.554020|3.339521|2.961535|6.392405|7.866201|5.690144|0.050767|0.049493|0.067320|0.061532|0.063671|0.083863|0.173332|0.215688|0.300444|0.500000|
|1.905529|1.960116|2.263395|4.327031|2.141745|2.454748|0.061361|2.812268|3.516329|0.093147|5.086016|3.094072|3.184940|4.072475|6.410041|4.267199|6.131422|7.716962|4.960290|5.616141|12.270076|0.223659|17.702509|8.861545|6.949285|7.253290|4.723895|3.727661|3.686963|4.572226|3.479488|4.245004|4.318723|5.793363|3.524171|4.191428|9.812221|12.083914|7.846732|0.048169|0.050382|0.059996|0.072246|0.078354|0.077608|0.129404|0.109098|0.126182|0.143226|0.500000|
|2.194913|2.219554|2.602070|5.181631|2.543505|2.754084|0.067034|3.111031|4.114945|0.113794|6.162117|3.619461|3.771446|5.163169|8.544125|5.458383|7.577923|9.696220|5.863160|7.025416|12.285199|0.181683|17.685345|8.902897|6.662507|5.393995|3.996149|3.346966|3.593847|4.511522|3.628935|4.499460|4.050246|6.875012|3.973212|4.562776|9.713117|13.843004|8.222819|0.054976|0.055920|0.072526|0.079160|0.083171|0.089515|0.134191|0.131483|0.143079|0.210055|0.300435|0.500000|
|2.208709|2.333514|2.791330|5.272314|2.496170|3.180637|0.077770|3.601031|4.624471|0.113062|7.831178|4.691709|5.091445|7.356761|11.355952|7.084014|8.768261|12.396674|5.713434|4.956250|7.607900|0.147101|8.990696|17.746547|4.062563|3.823086|2.955838|2.579180|2.649002|3.218933|2.552161|2.914582|2.826080|3.734716|4.904598|5.109279|13.068065|12.821260|8.623618|0.054749|0.059631|0.068335|0.086634|0.102296|0.116993|0.144897|0.127652|0.109325|0.129451|0.215677|0.215750|0.500000|
|1.859229|1.937892|2.241991|4.209619|2.069011|2.484880|0.062573|2.712045|3.247065|0.082906|5.189150|3.410718|3.831075|4.998519|6.694739|5.922174|8.175724|12.512739|7.229322|5.888459|9.446085|0.215287|8.848850|17.480211|4.578608|4.327726|3.206343|2.872985|2.943972|3.737395|2.689464|2.956294|2.887461|3.761383|3.793172|3.528768|8.839407|8.814651|6.515891|0.046945|0.050170|0.057305|0.067405|0.077307|0.095862|0.215940|0.146213|0.132617|0.135038|0.213625|0.173999|0.302403|0.500000|
|1.665758|1.690630|1.902081|3.624401|1.849648|2.013039|0.051225|2.279154|2.726595|0.074659|3.760382|2.368661|2.404308|2.889578|4.401973|3.033707|4.677547|5.088479|3.684830|4.498651|9.389028|0.181935|6.978599|4.706451|8.736732|17.597512|8.892426|5.535900|4.861767|5.504930|4.459104|5.740694|6.996491|6.882241|2.814989|3.201847|7.253350|8.942743|6.513314|0.042771|0.043812|0.052307|0.060527|0.063149|0.060323|0.099389|0.086074|0.113109|0.117162|0.263863|0.168284|0.118694|0.126776|0.500000|
|1.497084|1.517650|1.690974|3.200986|1.648805|1.786714|0.045891|1.970489|2.295704|0.062472|3.254204|2.123953|2.212223|2.625446|3.797878|2.877308|4.556256|4.906247|3.839858|4.691672|9.594662|0.228125|5.670620|4.336988|8.777550|17.496135|8.785420|6.925346|5.745467|6.942492|4.455980|4.850738|5.513264|5.495486|2.538345|2.588262|5.992307|6.830584|5.277993|0.038699|0.039577|0.046658|0.052040|0.054971|0.056759|0.110041|0.089266|0.127287|0.113259|0.181999|0.129396|0.104203|0.127140|0.302145|0.500000|
|1.404973|1.413831|1.553232|2.933699|1.535570|1.617559|0.041878|1.795933|2.058628|0.057124|2.795748|1.822898|1.843688|2.120386|3.129040|2.223668|3.588963|3.538003|2.676807|3.190858|5.589533|0.114683|3.759083|2.986765|5.522684|8.896007|17.566058|8.819017|5.531226|4.865515|4.852056|5.515323|8.814651|4.846466|2.234530|2.340395|5.264298|6.160193|5.003591|0.036634|0.037015|0.043596|0.048633|0.049749|0.047385|0.074047|0.065911|0.087499|0.084476|0.119693|0.097494|0.077095|0.083262|0.217875|0.214213|0.500000|
|1.294096|1.284068|1.394106|2.653036|1.413608|1.426113|0.036996|1.544474|1.751426|0.049287|2.409511|1.604976|1.645411|1.871679|2.689215|2.005693|3.340089|3.134791|2.485010|3.022253|4.801050|0.097443|3.000142|2.479902|4.824532|5.505481|8.814333|17.551627|8.817085|5.499984|6.909270|5.712500|6.905106|4.421948|1.977840|1.910101|4.235780|4.925120|4.083301|0.034060|0.033606|0.040602|0.041870|0.042338|0.042935|0.068608|0.063228|0.088329|0.081076|0.087294|0.080045|0.063077|0.068784|0.123835|0.141416|0.211894|0.500000|
|1.303629|1.303906|1.424773|2.699575|1.424216|1.474306|0.038229|1.594675|1.812416|0.050290|2.537194|1.695709|1.760967|2.021189|2.870175|2.207438|3.657563|3.543657|2.870609|3.492478|5.752970|0.124471|3.419968|2.842604|5.673192|6.895896|8.794447|17.524444|8.793556|6.875146|5.499231|4.834155|5.499192|4.414782|2.072195|1.981122|4.481571|5.089827|4.166019|0.034154|0.034158|0.040671|0.042751|0.044082|0.046049|0.081647|0.071507|0.103947|0.089002|0.099934|0.086940|0.070659|0.081257|0.141753|0.207167|0.212916|0.303396|0.500000|
|1.339756|1.319128|1.434555|2.760029|1.475375|1.456980|0.037574|1.549737|1.768031|0.049947|2.497355|1.683277|1.765988|2.026758|2.838827|2.254627|3.834142|3.551113|2.993990|3.825423|5.572709|0.111724|3.183133|2.669721|5.524144|4.873384|5.531531|8.820593|17.565644|8.899851|8.815630|5.518628|4.852852|4.844017|2.051624|1.873389|4.139744|4.809551|3.920910|0.035259|0.034339|0.042762|0.041548|0.042187|0.046474|0.082186|0.077547|0.121926|0.101771|0.086467|0.085085|0.065850|0.073627|0.107173|0.128736|0.123529|0.211930|0.212996|0.500000|
|1.450687|1.447319|1.598635|3.067159|1.605590|1.654569|0.042416|1.767606|2.045274|0.056656|2.969734|1.992285|2.134534|2.522933|3.489360|2.921824|4.860546|4.935072|4.427450|6.023220|9.553527|0.214773|4.585156|3.786562|8.769541|6.917048|5.711813|6.879206|8.772982|17.498823|5.515432|4.850821|4.445894|5.498148|2.377105|2.183967|4.938395|5.644139|4.440218|0.037756|0.037601|0.046101|0.046558|0.048569|0.055895|0.126935|0.107066|0.204026|0.138914|0.121182|0.112491|0.088099|0.108064|0.141057|0.207851|0.127961|0.140803|0.205221|0.214540|0.500000|
|1.561465|1.535996|1.696227|3.313971|1.749232|1.725768|0.043872|1.828524|2.138966|0.060454|3.113002|2.083435|2.238457|2.664180|3.685823|3.113084|5.266071|5.121835|4.678147|7.178110|9.287052|0.169781|4.531918|3.682373|8.752424|5.508041|4.866182|5.534543|8.911485|17.598579|7.049048|5.786084|4.477631|6.927232|2.472339|2.234727|4.914723|5.829982|4.529284|0.040667|0.039567|0.050970|0.048242|0.049430|0.058461|0.121957|0.118754|0.261955|0.186272|0.112624|0.121038|0.086395|0.098418|0.122666|0.141268|0.107177|0.123917|0.141366|0.217872|0.301898|0.500000|
|1.416018|1.380790|1.495636|2.901110|1.565241|1.499502|0.038571|1.610923|1.846291|0.053210|2.534535|1.683278|1.724255|1.966969|2.836248|2.107962|3.549028|3.227106|2.566994|3.228184|4.787486|0.090351|2.999541|2.453954|4.846007|4.454579|5.737630|6.915245|8.809427|5.521097|17.551654|8.816747|6.928534|5.494891|2.067935|1.968476|4.233434|5.129309|4.199739|0.037369|0.035807|0.045733|0.043837|0.043355|0.044874|0.067932|0.066982|0.094260|0.092593|0.083006|0.084990|0.062566|0.065398|0.106371|0.106112|0.127834|0.207259|0.141284|0.211752|0.123180|0.143373|0.500000|
|1.536910|1.489382|1.623018|3.190676|1.719583|1.618623|0.041282|1.722895|1.999815|0.057960|2.798218|1.860478|1.934038|2.237586|3.192667|2.455314|4.167553|3.776753|3.095464|4.105637|5.705371|0.103314|3.412912|2.774681|5.720261|4.449125|4.847767|5.501723|8.787664|6.942103|17.524984|8.784119|5.505454|6.882949|2.255750|2.092391|4.471486|5.481291|4.375794|0.040409|0.038338|0.050713|0.046434|0.046030|0.050320|0.079723|0.081699|0.122827|0.122508|0.089813|0.098541|0.069381|0.072614|0.105926|0.106075|0.106698|0.141320|0.123005|0.213312|0.141714|0.211923|0.303509|0.500000|
|1.708625|1.657831|1.818585|3.592788|1.923704|1.811999|0.045943|1.982990|2.343043|0.069087|3.152144|2.029506|2.042111|2.370178|3.554198|2.472920|4.059233|3.762546|2.850520|3.627603|5.531863|0.097358|3.741240|2.903509|5.546844|4.867222|5.516140|4.843150|5.518727|4.876460|8.819524|17.566995|8.819454|8.888083|2.466799|2.526874|5.242689|6.882546|5.373970|0.044648|0.042469|0.056643|0.054213|0.052549|0.052004|0.072493|0.073481|0.097641|0.111003|0.103176|0.114419|0.075333|0.073948|0.128525|0.106951|0.123411|0.127625|0.106547|0.123434|0.106995|0.129438|0.212602|0.212634|0.500000|
|1.639137|1.631633|1.803413|3.471896|1.818669|1.850631|0.047274|2.086455|2.458794|0.070278|3.244748|2.057270|2.039708|2.368521|3.630117|2.417683|3.859997|3.765118|2.750055|3.349484|5.732423|0.105787|4.166830|3.142026|5.729226|6.928741|8.786087|5.501386|4.850722|4.453893|5.506149|8.783382|17.525409|6.906455|2.509269|2.824965|6.020482|7.836580|6.090576|0.042550|0.042218|0.052160|0.057151|0.056530|0.051526|0.072268|0.068418|0.087817|0.095284|0.129646|0.119826|0.083124|0.081950|0.209889|0.141382|0.213185|0.141229|0.122999|0.106728|0.105889|0.106351|0.141476|0.122982|0.212693|0.500000|
|1.461033|1.443322|1.572567|3.018053|1.607545|1.597823|0.041178|1.762378|2.027336|0.058037|2.708495|1.762772|1.766627|2.017080|2.999122|2.093596|3.429098|3.222614|2.437859|2.966836|4.796409|0.091301|3.253921|2.589203|4.848492|5.517685|8.812035|6.913101|5.737658|4.455914|6.927589|8.814665|17.551554|5.501256|2.174174|2.252496|4.848720|5.981038|4.894035|0.038333|0.037546|0.046347|0.048386|0.047785|0.045369|0.064968|0.061939|0.081631|0.083801|0.096665|0.091771|0.067695|0.069050|0.142706|0.123228|0.211942|0.207043|0.141254|0.127778|0.105863|0.106725|0.207899|0.141459|0.212627|0.303508|0.500000|
|1.887751|1.837082|2.056786|4.133639|2.168408|2.064615|0.051508|2.231376|2.720138|0.079521|3.868464|2.477398|2.585617|3.155502|4.654484|3.490275|5.657245|5.556959|4.397785|6.517239|9.242576|0.142401|5.600296|4.087832|8.769172|5.488674|4.826198|4.419449|5.681893|6.886021|6.897743|8.797658|5.506655|17.549417|2.900827|2.855465|5.971301|7.885533|5.734499|0.048674|0.046573|0.064116|0.059214|0.058938|0.065315|0.104707|0.111116|0.165190|0.228240|0.135500|0.180161|0.099967|0.099539|0.140465|0.122792|0.106635|0.105483|0.105227|0.127687|0.140923|0.206744|0.141285|0.206403|0.215177|0.141355|0.123254|0.500000|
|1.958230|1.936242|2.192869|4.361149|2.241884|2.241616|0.055769|2.515693|3.140882|0.091208|4.308100|2.650492|2.678145|3.290237|5.167783|3.433581|5.319382|5.519653|3.969902|5.274429|9.248254|0.144672|6.956050|4.535130|8.767223|6.887335|5.706495|4.430503|4.832608|5.494304|5.509906|8.831352|6.950018|17.573060|3.100845|3.508820|7.249243|10.399298|7.031026|0.050064|0.049153|0.065142|0.067109|0.066788|0.066206|0.097309|0.096420|0.126276|0.163782|0.187257|0.238116|0.115441|0.108559|0.205510|0.140759|0.128191|0.105744|0.105425|0.106713|0.122774|0.140950|0.123422|0.141117|0.215815|0.208591|0.142066|0.302219|0.500000|
|4.223394|5.306169|6.962388|10.206948|4.405355|9.125597|0.219379|5.713589|4.952074|0.122765|8.100580|9.547698|7.012811|4.794474|6.153386|3.606956|6.095104|4.043780|2.475159|2.226319|2.932406|0.056955|2.487384|2.823299|1.898551|1.790699|1.595939|1.473991|1.531725|1.701773|1.554520|1.699299|1.622609|1.941992|26.003924|3.685541|8.134432|7.099577|7.256473|0.097232|0.134609|0.104177|0.126394|0.148173|0.188286|0.063712|0.068852|0.055479|0.064205|0.065003|0.073058|0.088465|0.071241|0.052776|0.048312|0.042567|0.038200|0.040019|0.039948|0.046038|0.048006|0.040032|0.043770|0.047110|0.047336|0.041550|0.055378|0.058064|0.500000|
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