Version2.1
2021-01-14T06:10:45Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
10-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(c(c1)COc2cccn3c2[nH+]cc3CCNC(=O)[C@@H]4CCC[C@H](C4)OC)C C39230897
RHF
6-31G(d)
(6D,7F)
Cc1ccc(c(c1)COc2cccn3c2[nH+]cc3CCNC(=O)[C@@H]4CCC[C@H](C4)OC)C
C01[X(C26H34N3O3)]
192
C1
548
CO[C@@H]1CCC[C@H](C1)C(=O)NCCc1c[nH+]c2n1cccc2OCc1cc(C)ccc1C
CO[C@@H]1CCC[C@H](C1)C(=O)NCCc1c[nH+]c2n1cccc2OCc1cc(C)ccc1C
CO[C@@H]1CCC[C@H](C1)C(=O)NCCc2c[nH+]c3n2cccc3OCc4cc(C)ccc4C
InChIKey=XDQNMZFKLVEFDZ-NFBKMPQASA-O
InChI=1S/C26H33N3O3/c1-18-9-10-19(2)21(14-18)17-32-24-8-5-13-29-22(16-28-25(24)29)11-12-27-26(30)20-6-4-7-23(15-20)31-3/h5,8-10,13-14,16,20,23H,4,6-7,11-12,15,17H2,1-3H3,(H,27,30)/p+1/t20-,23-/m1/s1
InChI=1/C26H33N3O3/c1-18-9-10-19(2)21(14-18)17-32-24-8-5-13-29-22(16-28-25(24)29)11-12-27-26(30)20-6-4-7-23(15-20)31-3/h5,8-10,13-14,16,20,23H,4,6-7,11-12,15,17H2,1-3H3,(H,27,30)/p+1/t20-,23-/m1/s1/fC26H34N3O3/h27-28H/q+1
Cc1ccc(c(c1)COc2cccn3c2[nH+]cc3CCNC(=O)[C@@H]4CCC[C@H](C4)OC)C
C01[X(C26H34N3O3)]
192
C01
548
CO[C@@H]1CCC[C@H](C1)C(=O)NCCc1c[nH+]c2n1cccc2OCc1cc(C)ccc1C
CO[C@@H]1CCC[C@H](C1)C(=O)NCCC1=CN[C]2[N]1C=[CH][CH][C]2OC[C]1[CH][C]([CH][CH][C]1C)C
CO[C@@H]1CCC[C@H](C1)C(=O)NCCC2=CN[C]3[C]([CH]C=CN23)OC[C]4[CH][C](C)[CH][CH][C]4C
InChIKey=RWJYFSBDWBCYMH-NFBKMPQASA-N
InChI=1S/C26H34N3O3/c1-18-9-10-19(2)21(14-18)17-32-24-8-5-13-29-22(16-28-25(24)29)11-12-27-26(30)20-6-4-7-23(15-20)31-3/h5,8-10,13-14,16,20,23,28H,4,6-7,11-12,15,17H2,1-3H3,(H,27,30)/t20-,23-/m1/s1
InChI=1/C26H34N3O3/c1-18-9-10-19(2)21(14-18)17-32-24-8-5-13-29-22(16-28-25(24)29)11-12-27-26(30)20-6-4-7-23(15-20)31-3/h5,8-10,13-14,16,20,23,28H,4,6-7,11-12,15,17H2,1-3H3,(H,27,30)/t20-,23-/m1/s1/f/h27H
3024.8700120514
-1392.1582472
1-A
30427.9809
117
431
548
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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9.88854
-3.4896 3.2420 -0.9938
4.8657
|XX|YY|ZZ|XY|XZ|YZ|
-71.4610 -161.6573 -178.3622 2.0242 3.5977 -8.6974
|XX|YY|ZZ|XY|XZ|YZ|
65.6992 -24.4972 -41.2020 2.0242 3.5977 -8.6974
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
89.1883 39.3008 6.7004 18.4243 29.5794 70.2843 -14.4805 9.6527 -11.3228 -4.3932
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-28848.0070 -1516.9240 -1625.2915 -662.0607 522.0392 91.0927 -84.9158 50.4512 -8.3797 -6386.3134 -6039.3295 -538.1458 65.4343 34.8957 -14.6850
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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|
9.5850 11.7763 19.0303 22.3135 25.1662 30.5026 43.4432 57.6804 64.8224 66.3818 78.5863 107.3863 111.6666 131.6009 140.8551 149.8955 164.1791 179.7755 189.4555 206.4674 218.4765 225.8914 256.1651 275.2310 290.3483 297.5404 308.3236 326.4282 333.8338 338.0333 345.3105 347.1528 375.5220 409.1585 423.1991 430.3638 474.9809 480.5756 490.3079 502.2859 505.8475 547.3790 561.1543 563.1212 566.6935 598.9615 611.3774 619.8476 647.5162 666.6203 688.5645 710.8620 725.0664 763.9300 772.4777 784.4936 804.9245 820.8405 836.5891 841.7992 862.1816 864.8058 870.8242 905.0376 912.0799 933.1909 937.9556 954.4038 967.9298 974.5511 976.2601 1007.8541 1017.2798 1019.5014 1046.4133 1047.9935 1064.5250 1087.3658 1091.9800 1100.4965 1102.4255 1116.5800 1124.9655 1127.7256 1134.1250 1137.2019 1139.1300 1151.9799 1170.3189 1175.8402 1179.4810 1182.3818 1186.5434 1192.0425 1238.8806 1240.9525 1250.2086 1252.0850 1277.9279 1280.6333 1294.9034 1311.8221 1313.8241 1327.6348 1335.0692 1336.0509 1341.9076 1355.8415 1370.9999 1383.1613 1391.5128 1393.2405 1398.1224 1415.4372 1433.2540 1448.9187 1454.7559 1459.5666 1461.1088 1480.5119 1489.4520 1504.0968 1507.7325 1527.7229 1533.3770 1533.6785 1545.9280 1546.4042 1564.9235 1567.3726 1570.1074 1573.6978 1576.3011 1587.9828 1610.6447 1627.5962 1632.4442 1632.9050 1633.8282 1634.6998 1637.6585 1638.0522 1640.6120 1644.7500 1646.8912 1651.0259 1657.8236 1661.9482 1675.5600 1684.9518 1696.8315 1705.2396 1773.2149 1781.9410 1811.9494 1826.0263 1868.6972 1907.8905 3183.0661 3194.7096 3203.2536 3204.0484 3206.9707 3208.5670 3219.0389 3225.8659 3233.5700 3246.2868 3246.3692 3247.8592 3250.3029 3254.7132 3256.0407 3258.9801 3262.9460 3266.3597 3271.5126 3284.7279 3289.9981 3293.8146 3298.3523 3309.7993 3309.9300 3348.0447 3357.9037 3377.0600 3413.2672 3423.6133 3430.8691 3483.6806 3875.8466 3896.9744
4.0664 4.2295 2.2612 1.3600 4.0743 4.9479 5.2161 3.5244 3.7959 2.9389 4.2782 4.7768 4.9730 1.5997 1.9798 1.8234 3.1360 4.3201 3.3067 2.9600 2.8847 4.5984 2.7729 3.0790 3.8246 2.4559 2.5530 4.1985 3.2541 3.1272 2.7263 3.2720 3.7983 2.8871 4.3322 3.0617 1.2683 3.0673 1.9964 3.4648 3.1350 2.9893 3.2107 5.3905 3.1408 3.5313 3.9340 3.9647 1.2484 4.2147 5.0481 3.5854 4.0938 3.6418 3.2968 3.3258 3.9411 4.0778 3.8024 3.5154 4.0611 2.9551 2.2006 2.2115 1.3711 1.3035 1.6469 1.5349 4.1046 2.0886 2.2317 1.6622 2.2896 2.3172 2.0819 2.1173 2.1148 1.9543 1.5619 1.4469 3.8680 2.8409 1.6608 1.4489 1.2947 3.9424 1.6917 2.0671 1.5495 1.5312 2.0047 2.6063 2.3253 1.7285 2.3176 2.2580 1.5087 2.5284 2.4521 2.2469 1.2802 1.4764 2.1122 1.9771 1.6461 1.5710 1.5155 1.7705 3.0054 2.4106 1.6149 1.2471 1.4659 1.2200 2.0564 1.3018 1.3619 1.3784 1.3187 1.5372 2.2403 1.3934 1.4191 1.4422 1.9297 2.2658 1.3541 1.7082 1.5703 1.3945 1.2580 1.6618 1.5998 1.9437 1.8703 1.1063 1.0542 1.1148 1.1221 1.0548 1.0985 1.0676 1.0944 1.0967 1.1430 1.0913 1.0920 1.0579 1.1269 2.6387 2.1004 4.6211 5.6722 6.1250 6.4293 5.7077 5.5158 8.0328 1.0770 1.0430 1.0646 1.0413 1.0695 1.0381 1.0632 1.0652 1.0888 1.0578 1.0996 1.1023 1.0635 1.0619 1.0999 1.0979 1.1029 1.1008 1.1025 1.1038 1.1054 1.1023 1.1092 1.1020 1.1062 1.0917 1.0894 1.0958 1.0921 1.0963 1.1014 1.1026 1.0834 1.0800
0.0002 0.0003 0.0005 0.0004 0.0015 0.0027 0.0058 0.0069 0.0094 0.0076 0.0156 0.0325 0.0365 0.0163 0.0231 0.0241 0.0498 0.0823 0.0699 0.0743 0.0811 0.1382 0.1072 0.1374 0.1900 0.1281 0.1430 0.2636 0.2137 0.2105 0.1915 0.2323 0.3156 0.2848 0.4571 0.3341 0.1686 0.4174 0.2828 0.5150 0.4726 0.5277 0.5957 1.0071 0.5943 0.7464 0.8664 0.8975 0.3084 1.1035 1.4102 1.0675 1.2680 1.2522 1.1591 1.2059 1.5045 1.6188 1.5679 1.4677 1.7786 1.3021 0.9832 1.0673 0.6720 0.6688 0.8537 0.8237 2.2658 1.1687 1.2532 0.9948 1.3960 1.4190 1.3431 1.3701 1.4120 1.3614 1.0973 1.0324 2.7697 2.0868 1.2383 1.0856 0.9812 3.0039 1.2934 1.6163 1.2504 1.2474 1.6432 2.1468 1.9288 1.4471 2.0958 2.0487 1.3894 2.3354 2.3594 2.1711 1.2647 1.4969 2.1482 2.0532 1.7287 1.6523 1.6078 1.9176 3.3283 2.7172 1.8423 1.4262 1.6883 1.4401 2.4889 1.6102 1.6982 1.7301 1.6587 1.9851 2.9283 1.8573 1.9007 1.9832 2.6732 3.1400 1.9066 2.4068 2.2658 2.0184 1.8272 2.4248 2.3421 2.8878 2.8587 1.7266 1.6552 1.7513 1.7648 1.6608 1.7358 1.6878 1.7355 1.7480 1.8265 1.7527 1.7682 1.7216 1.8640 4.4138 3.5632 7.9171 10.5081 11.4590 12.4367 11.2132 11.3485 17.2276 6.4295 6.2719 6.4362 6.2981 6.4805 6.2970 6.4912 6.5311 6.7072 6.5682 6.8277 6.8507 6.6194 6.6274 6.8707 6.8706 6.9182 6.9200 6.9524 7.0168 7.0496 7.0461 7.1096 7.1125 7.1405 7.2097 7.2375 7.3634 7.4962 7.5708 7.6385 7.8839 9.5890 9.6633
0.0365 0.3869 0.2936 0.3546 1.1680 2.8103 0.2902 1.2925 2.8005 1.6982 5.6606 2.9350 0.9830 0.4190 1.3100 0.2238 1.6107 1.7141 7.5445 9.8887 1.9535 4.6028 5.8062 4.1308 2.6592 1.7434 1.0134 0.3313 7.4497 16.1877 1.0163 8.5532 0.1416 2.4843 15.0623 12.6434 52.7295 3.5762 12.5101 0.7041 3.2030 0.5493 6.0280 4.8646 6.2212 34.9175 3.1593 7.2857 78.8429 4.5392 5.8564 4.1907 2.3011 9.8081 1.4929 10.0936 1.3686 24.7552 8.6609 18.8707 23.2878 8.3009 4.3710 7.2280 58.1093 38.3614 6.7769 15.5802 1.5585 1.1832 3.3112 15.7346 2.9577 16.6532 12.2315 16.6189 12.3124 1.2701 3.5676 1.2558 4.5921 5.3315 0.4490 8.6409 6.0072 138.6074 3.7069 21.5279 3.9278 7.4418 80.7620 11.9529 5.6037 2.5527 1.3345 95.6944 7.2766 6.1251 15.2161 127.8166 8.6397 26.5159 0.8596 76.1730 10.4523 11.6885 29.9817 104.8692 3.3635 72.1722 2.1945 9.8860 32.4437 6.9998 236.9102 1.0518 49.6588 2.2996 7.4243 31.8674 170.5859 16.8074 9.1937 7.2388 47.8768 3.9532 42.1340 96.3044 105.0013 12.9777 4.5529 29.8250 6.2165 15.8763 1.3350 4.3739 4.8771 11.2862 1.0413 2.2930 0.8388 2.9064 7.8121 7.7876 19.7200 1.3203 12.3879 4.8524 6.8096 18.2903 209.5687 230.6592 3.7505 172.0911 53.8913 1.7365 61.6575 264.7985 13.9559 58.4212 32.6269 34.5796 48.3110 30.4021 56.8852 32.4292 3.7363 15.5426 14.8776 44.7346 6.2844 35.8703 30.5349 53.3136 44.5733 23.0648 74.0019 20.3487 5.0796 31.4971 12.8488 19.4505 40.5542 21.6195 9.0922 21.9878 69.6233 47.7614 66.2130 6.6107 254.2638 62.6125
0.3258 0.7623 5.0935 0.8332 2.8406 1.5152 2.7572 1.5849 0.0478 0.7782 0.9254 0.9801 1.2784 0.5231 0.5770 1.2901 0.5730 0.7899 0.7445 1.1315 1.2455 1.2215 0.1891 1.1553 1.5249 0.2414 0.4253 0.3078 1.1640 0.8343 1.4745 1.1001 3.0183 0.4327 0.2130 0.3253 0.6047 2.3454 0.9794 4.9595 3.3958 1.5443 2.3395 3.2048 1.7074 2.4292 3.0027 2.5893 0.2776 1.0759 4.1565 1.3520 2.9212 3.4438 1.0185 2.0906 8.7113 4.0794 1.9465 5.0802 8.7715 13.1389 14.6836 2.4487 0.9666 1.4639 1.7065 2.2335 5.9866 1.9437 3.4679 4.8533 13.9892 5.3826 16.5532 11.6690 6.2378 2.1200 0.8932 0.7570 18.7730 3.4589 8.4980 4.6413 3.5800 12.9085 8.4955 13.2783 0.8867 0.6806 11.7100 2.2849 2.0786 3.7504 2.8252 1.7427 2.8194 2.4120 2.3024 10.0939 5.4380 3.5995 2.0402 23.1611 6.1389 20.8238 3.8458 1.3026 24.1538 21.7790 18.2543 6.6554 3.7526 15.0908 1.9525 1.8971 11.0783 17.7820 11.2702 1.8798 34.5170 5.9018 3.4078 0.9768 46.3939 50.5050 2.0758 61.5062 11.7688 10.1293 29.1589 12.6352 3.9224 10.4255 30.9237 20.3284 11.6605 26.5527 13.9808 27.7782 3.2509 15.3385 10.8025 4.7159 2.2315 13.0144 5.2914 15.0506 9.6084 1.1081 2.9446 26.9669 27.5036 54.5216 92.6097 39.0704 36.5862 3.0863 35.0814 73.6038 52.3599 116.7719 83.5596 185.5451 69.6295 142.9741 80.1371 48.4468 79.6495 41.7700 129.3412 8.0061 86.8087 136.0162 59.7187 97.4744 18.7114 62.5886 61.4188 44.0594 43.6775 56.5560 59.5284 58.3994 67.7642 175.3649 76.1332 51.9962 205.1869 82.5583 63.6808 58.1533
0.7483 0.7487 0.7499 0.7439 0.7497 0.7497 0.7165 0.7421 0.6198 0.7446 0.7316 0.7497 0.7139 0.6142 0.6845 0.5835 0.5684 0.1847 0.2469 0.6655 0.7323 0.3836 0.6682 0.2951 0.4387 0.2198 0.7167 0.6682 0.4059 0.6640 0.7029 0.0918 0.6796 0.4499 0.6663 0.5314 0.7500 0.2555 0.5510 0.3463 0.4005 0.7494 0.3615 0.5686 0.0786 0.7246 0.6298 0.6486 0.6384 0.4613 0.5258 0.2195 0.3540 0.6716 0.4545 0.3859 0.1807 0.2430 0.3682 0.3246 0.0207 0.0391 0.0538 0.6445 0.4383 0.6119 0.7471 0.2280 0.2222 0.6932 0.4587 0.5868 0.2348 0.1810 0.1970 0.1997 0.5366 0.3831 0.6863 0.6481 0.1980 0.6746 0.7433 0.6813 0.7310 0.5167 0.6997 0.3745 0.5996 0.3831 0.4103 0.4673 0.6310 0.1487 0.4009 0.5982 0.4323 0.7426 0.6681 0.4307 0.7412 0.6073 0.3106 0.2105 0.3442 0.1368 0.6803 0.7028 0.1845 0.5537 0.2130 0.7456 0.7074 0.7467 0.6371 0.7062 0.6249 0.6902 0.5461 0.4594 0.2388 0.7013 0.7457 0.4084 0.1764 0.1401 0.5437 0.2271 0.1685 0.6052 0.3918 0.5773 0.6990 0.7247 0.4328 0.7492 0.7080 0.5970 0.7144 0.7469 0.4037 0.7213 0.7498 0.5622 0.7263 0.7328 0.7103 0.7492 0.7062 0.3383 0.2924 0.3328 0.4905 0.7378 0.1376 0.7489 0.5989 0.1909 0.7378 0.1539 0.5658 0.0272 0.1848 0.0479 0.1341 0.0486 0.4942 0.0168 0.1923 0.3981 0.0794 0.7499 0.6531 0.4005 0.6522 0.7497 0.6718 0.7292 0.6809 0.6599 0.7460 0.5464 0.6540 0.2988 0.7095 0.1863 0.6875 0.7500 0.1114 0.3128 0.2324 0.2213
0.8561 0.8563 0.8571 0.8532 0.8569 0.8570 0.8348 0.8519 0.7653 0.8536 0.8450 0.8569 0.8331 0.7610 0.8127 0.7370 0.7248 0.3118 0.3960 0.7992 0.8454 0.5545 0.8011 0.4558 0.6098 0.3605 0.8349 0.8011 0.5775 0.7981 0.8255 0.1681 0.8093 0.6206 0.7997 0.6940 0.8571 0.4070 0.7105 0.5145 0.5719 0.8567 0.5311 0.7250 0.1457 0.8403 0.7729 0.7869 0.7793 0.6314 0.6892 0.3600 0.5229 0.8036 0.6249 0.5569 0.3060 0.3910 0.5382 0.4901 0.0405 0.0753 0.1022 0.7839 0.6095 0.7592 0.8552 0.3714 0.3636 0.8188 0.6289 0.7396 0.3803 0.3066 0.3292 0.3330 0.6985 0.5540 0.8140 0.7865 0.3306 0.8057 0.8527 0.8105 0.8446 0.6813 0.8233 0.5449 0.7497 0.5540 0.5819 0.6369 0.7738 0.2589 0.5723 0.7486 0.6036 0.8523 0.8010 0.6021 0.8514 0.7556 0.4740 0.3479 0.5121 0.2407 0.8098 0.8255 0.3115 0.7128 0.3512 0.8543 0.8286 0.8550 0.7783 0.8278 0.7692 0.8167 0.7064 0.6295 0.3856 0.8244 0.8544 0.5799 0.2998 0.2457 0.7044 0.3701 0.2884 0.7541 0.5630 0.7320 0.8228 0.8404 0.6041 0.8566 0.8290 0.7476 0.8334 0.8551 0.5752 0.8381 0.8570 0.7198 0.8414 0.8458 0.8306 0.8567 0.8278 0.5055 0.4525 0.4994 0.6581 0.8491 0.2419 0.8564 0.7491 0.3206 0.8491 0.2667 0.7227 0.0530 0.3119 0.0913 0.2364 0.0927 0.6615 0.0330 0.3226 0.5695 0.1470 0.8571 0.7901 0.5720 0.7895 0.8569 0.8037 0.8434 0.8101 0.7951 0.8545 0.7067 0.7908 0.4602 0.8300 0.3141 0.8148 0.8571 0.2005 0.4765 0.3772 0.3623
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 6 6 6 6 8 6 6 6 6 7 6 7 1 6 6 6 6 7 6 8 6 1 6 6 6 6 1 6 8 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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 14.00307 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
3884.3753 52307.9823 52517.3430
1.00000 -0.00138 -0.00075 0.00147 0.99166 0.12889 0.00056 -0.12889 0.99166
1
0.02230 0.00166 0.00165
0.46462 0.03450 0.03436
13.79 16.94 27.38 32.10 36.21 43.89 62.51 82.99 93.26 95.51 113.07 154.50 160.66 189.34 202.66 215.67 236.22 258.66 272.58 297.06 314.34 325.01 368.56 396.00 417.75 428.09 443.61 469.66 480.31 486.35 496.82 499.48 540.29 588.69 608.89 619.20 683.39 691.44 705.44 722.68 727.80 787.56 807.38 810.21 815.35 861.77 879.64 891.82 931.63 959.12 990.69 1022.77 1043.21 1099.12 1111.42 1128.71 1158.11 1181.01 1203.67 1211.16 1240.49 1244.26 1252.92 1302.15 1312.28 1342.65 1349.51 1373.17 1392.64 1402.16 1404.62 1450.08 1463.64 1466.84 1505.56 1507.83 1531.61 1564.48 1571.12 1583.37 1586.14 1606.51 1618.57 1622.55 1631.75 1636.18 1638.95 1657.44 1683.83 1691.77 1697.01 1701.18 1707.17 1715.08 1782.47 1785.45 1798.77 1801.47 1838.65 1842.55 1863.08 1887.42 1890.30 1910.17 1920.87 1922.28 1930.71 1950.75 1972.56 1990.06 2002.08 2004.56 2011.59 2036.50 2062.13 2084.67 2093.07 2099.99 2102.21 2130.13 2142.99 2164.06 2169.29 2198.05 2206.19 2206.62 2224.25 2224.93 2251.58 2255.10 2259.03 2264.20 2267.95 2284.75 2317.36 2341.75 2348.72 2349.39 2350.71 2351.97 2356.23 2356.79 2360.47 2366.43 2369.51 2375.46 2385.24 2391.17 2410.76 2424.27 2441.36 2453.46 2551.26 2563.82 2606.99 2627.24 2688.64 2745.03 4579.72 4596.47 4608.77 4609.91 4614.12 4616.41 4631.48 4641.30 4652.39 4670.68 4670.80 4672.94 4676.46 4682.81 4684.72 4688.95 4694.65 4699.56 4706.98 4725.99 4733.57 4739.06 4745.59 4762.06 4762.25 4817.09 4831.27 4858.84 4910.93 4925.82 4936.26 5012.24 5576.48 5606.88
0.612271
0.641582
0.642526
0.545790
-1391.545977
-1391.516666
-1391.515722
-1391.612457
3.244508D-04
MUNgauss
RevisionA2.0
retrievium
14-Jan-2021
DUDE Cc1ccc(c(c1)COc2cccn3c2[nH+]cc3CCNC(=O)[C@@H]4CCC[C@H](C4)OC)C C39230897
RHF
6-31G(d)
(6D,10F)
C1
436.260017
|X|Y|Z|
36.218861 35.155378 166.973870
59.684060
27
|36.858105|
|12.609130|36.858105|
|7.542883|13.728981|36.858105|
|5.009320|7.892141|13.759245|36.858105|
|4.390946|6.736545|7.872384|13.725808|36.858105|
|4.992655|7.845510|6.896028|7.994041|13.637659|36.858105|
|7.532655|13.724981|8.033111|6.948973|7.887664|13.722255|36.858105|
|3.801164|5.034263|4.466555|5.041755|7.539695|12.671588|7.660107|36.858105|
|3.350415|4.239504|3.878213|4.363568|6.055040|7.988766|5.803736|13.278289|73.516695|
|2.768753|3.304961|3.053910|3.365486|4.340398|5.229936|4.239801|7.967329|25.464101|36.858105|
|2.491042|2.896345|2.673224|2.910317|3.657056|4.337977|3.646084|6.516144|13.898249|14.042656|36.858105|
|2.121774|2.395348|2.238065|2.408171|2.899025|3.285732|2.885194|4.384342|9.165955|7.897906|13.352535|36.858105|
|1.995845|2.233243|2.106405|2.259334|2.667195|2.953388|2.631330|3.726487|8.193564|6.765723|7.866073|14.163918|36.858105|
|2.137427|2.414832|2.286950|2.463803|2.915196|3.211489|2.843836|3.974551|9.545749|7.898190|6.957142|8.168138|13.807950|53.358707|
|2.488048|2.890798|2.721732|2.967824|3.626475|4.089032|3.504701|5.231913|14.753469|13.445003|8.077878|7.044523|8.040654|19.417306|36.858105|
|2.521570|2.920439|2.793292|3.034935|3.594530|3.904095|3.424116|4.507985|12.129624|7.674132|5.236328|4.745189|5.482256|11.997288|14.322083|53.358707|
|2.796528|3.299688|3.178725|3.470262|4.101203|4.405308|3.849579|4.802284|12.981924|6.817358|4.641265|4.019913|4.356287|8.321787|9.252401|26.000424|0.500000|
|2.163069|2.431138|2.345982|2.514665|2.871694|3.045592|2.757675|3.425243|8.203023|5.310169|4.225916|4.257136|5.375676|11.840934|8.668708|18.847932|0.247765|36.858105|
|1.987394|2.214061|2.122598|2.269976|2.605830|2.792004|2.528743|3.245549|7.521487|5.309104|4.618343|5.165801|7.552102|18.435107|8.547017|11.748698|0.166760|14.205218|36.858105|
|1.725990|1.888481|1.819173|1.928739|2.169166|2.296414|2.116317|2.617094|5.692403|3.862280|3.648808|4.294577|6.143734|10.181060|5.212164|7.037206|0.114443|7.351028|12.723555|36.858105|
|1.668819|1.793954|1.704742|1.775762|1.976688|2.125498|2.005311|2.413230|5.106448|3.421438|3.342690|3.978759|5.413995|7.912541|4.317647|5.685020|0.096525|5.329042|7.502945|12.351525|36.858105|
|1.488097|1.588519|1.518423|1.580289|1.744425|1.857336|1.757861|2.090607|4.288305|2.821755|2.846371|3.412817|4.382310|5.860271|3.360750|4.386646|0.077185|3.893103|5.041582|7.701627|13.199822|53.358707|
|1.437331|1.537640|1.471268|1.537175|1.704662|1.814375|1.707373|2.062721|4.164051|2.767200|2.899486|3.601760|4.544858|5.560232|3.183279|4.002509|0.070888|3.388652|4.374963|6.038444|7.835447|19.168882|36.858105|
|1.514293|1.633083|1.559042|1.638588|1.838966|1.968908|1.833653|2.282594|4.617789|3.155125|3.418269|4.505756|5.867186|6.504513|3.592380|4.320536|0.075643|3.557245|4.737924|6.084434|7.011369|11.638009|15.735842|73.516695|
|1.292164|1.371643|1.318062|1.372150|1.505754|1.590075|1.506538|1.782163|3.520819|2.280634|2.394525|2.878893|3.397975|4.210542|2.544977|3.251480|0.059056|2.694179|3.270944|4.202085|5.020443|10.613176|12.581734|14.145645|36.858105|
|1.252849|1.324041|1.274597|1.322349|1.440889|1.516083|1.444411|1.680530|3.322303|2.122914|2.189150|2.567681|3.015048|3.877370|2.383462|3.113610|0.056964|2.609354|3.098290|4.005998|4.844472|10.414093|8.928468|10.431014|17.559395|0.500000|
|1.230875|1.312779|1.272375|1.334170|1.464141|1.529270|1.437239|1.710082|3.351938|2.159460|2.279132|2.724860|3.151579|3.885277|2.380351|3.038099|0.055560|2.488754|2.979611|3.724480|3.973721|7.308590|7.592741|11.422970|12.392472|0.246396|36.858105|
|1.123030|1.189482|1.155071|1.205718|1.311590|1.364613|1.291677|1.509002|2.915994|1.845376|1.942386|2.263176|2.530086|3.163559|1.999574|2.578280|0.047907|2.081856|2.410483|2.892007|3.088722|5.378043|4.926809|7.704131|7.538240|0.191170|12.442232|36.858105|
|1.103924|1.162667|1.122830|1.165411|1.265914|1.325732|1.263240|1.467409|2.807475|1.772615|1.885729|2.193958|2.401174|2.963775|1.891658|2.420019|0.045186|1.923869|2.212381|2.581818|2.833470|4.807754|4.387939|7.095073|6.451899|0.159899|7.525369|12.446436|36.858105|
|1.147898|1.203453|1.154317|1.190995|1.293168|1.365465|1.310121|1.513103|2.906107|1.838981|1.951073|2.274056|2.506918|3.102511|1.972217|2.524713|0.047024|2.014636|2.324815|2.726357|3.147493|5.466159|4.942450|7.630206|7.537423|0.192190|6.427005|7.518219|12.440390|36.858105|
|1.128372|1.178040|1.126598|1.158105|1.255196|1.329494|1.281581|1.471816|2.801816|1.764920|1.883751|2.180631|2.356979|2.904010|1.868404|2.382982|0.044637|1.876882|2.144737|2.452916|2.823157|4.688821|4.116506|6.677842|5.503866|0.141165|4.841018|5.491159|8.843152|17.499158|0.500000|
|1.263587|1.331449|1.271217|1.314239|1.438684|1.530497|1.462662|1.716309|3.336893|2.149423|2.294304|2.746041|3.108456|3.772974|2.334065|2.949884|0.054166|2.374178|2.819933|3.385033|4.092447|7.510367|7.640614|11.201663|12.380092|0.247320|7.531342|6.456309|7.572516|12.481012|0.247283|36.858105|
|1.113833|1.162999|1.117184|1.148963|1.239834|1.305212|1.258419|1.432612|2.760309|1.729736|1.804127|2.067327|2.293559|2.919231|1.871421|2.438080|0.045623|1.965163|2.237268|2.643486|3.080559|5.389386|4.464289|6.598275|6.557909|0.206148|5.386984|6.358060|7.810480|13.552013|0.259317|8.103612|73.516695|
|1.035121|1.075367|1.034667|1.060722|1.137628|1.193909|1.156462|1.300095|2.482704|1.538076|1.599876|1.804343|1.967605|2.524171|1.647270|2.158396|0.040795|1.722509|1.924808|2.220588|2.528896|4.203793|3.363041|5.200759|4.445175|0.135851|4.020250|4.929323|6.136381|7.999205|0.208733|5.240622|24.236881|36.858105|
|3.255729|4.388628|5.012868|7.575514|12.588985|7.475516|4.989954|6.390503|10.119238|4.406228|3.776057|3.031691|2.794702|4.136365|3.730639|4.964988|0.112446|2.950062|2.707571|2.258908|2.013554|2.434058|1.761456|3.399609|1.555541|0.041185|1.531803|1.367138|1.309537|1.325000|0.035566|1.473412|2.250049|1.158604|36.858105|
|17.541582|8.850309|6.422985|4.502818|3.950639|4.377616|6.100946|3.446280|5.296845|2.515739|2.318747|1.990173|1.859087|2.669913|2.250170|3.062791|0.068243|1.953926|1.819505|1.597779|1.549943|1.898993|1.356758|2.543358|1.227597|0.033023|1.173838|1.075946|1.061083|1.100702|0.030146|1.206048|1.895316|0.994136|3.022153|0.500000|
|17.576903|8.831859|5.595036|4.178451|3.932358|4.713276|7.158131|3.816195|6.075251|2.862787|2.584262|2.206501|2.075624|3.020779|2.576315|3.533393|0.079314|2.230229|2.057953|1.786319|1.746643|2.111410|1.494554|2.797685|1.339997|0.036087|1.267404|1.154959|1.139281|1.191546|0.032594|1.315911|2.055840|1.073434|3.005390|0.302090|0.500000|
|17.569576|8.840333|6.955791|4.660139|3.931879|4.211128|5.704210|3.285791|5.365114|2.528337|2.263350|1.958732|1.869928|2.746345|2.331362|3.281389|0.074713|2.094660|1.907897|1.666395|1.609528|1.956949|1.381444|2.569609|1.246087|0.033723|1.187426|1.086187|1.065157|1.107229|0.030187|1.214744|1.919325|1.005493|3.009074|0.302314|0.301781|0.500000|
|6.987029|8.918297|17.703046|8.951321|5.629212|4.963028|5.680667|3.566682|5.689197|2.616111|2.324159|1.989258|1.890249|2.782701|2.386209|3.362488|0.077409|2.123388|1.925349|1.672909|1.574486|1.922570|1.367152|2.559122|1.233556|0.033266|1.192687|1.088794|1.058865|1.087553|0.029510|1.190881|1.877855|0.982305|4.103219|0.175451|0.141307|0.204550|0.500000|
|4.095610|5.638555|8.958338|17.712485|8.935767|5.666797|4.991087|4.094177|6.574986|2.976759|2.610824|2.209094|2.093822|3.100063|2.692550|3.783165|0.087494|2.354285|2.128180|1.829581|1.675931|2.045560|1.463420|2.762527|1.314131|0.035260|1.285843|1.166202|1.123687|1.142910|0.030830|1.254769|1.963812|1.022341|7.056920|0.105653|0.096332|0.110645|0.217515|0.500000|
|7.003157|8.944571|5.686947|4.988973|5.629485|8.943362|17.687102|7.170024|9.959800|4.308572|3.795901|3.008060|2.720395|3.954190|3.538954|4.608209|0.103151|2.751564|2.560255|2.150205|2.073000|2.467526|1.761419|3.367422|1.550965|0.041242|1.467749|1.318629|1.297389|1.354414|0.036932|1.517449|2.309471|1.192800|4.073641|0.161548|0.218425|0.145864|0.124561|0.108129|0.500000|
|3.846964|4.800602|4.020237|4.220646|5.602106|8.890484|7.360901|17.600584|16.522083|7.149307|6.607139|4.475927|3.705205|5.194571|4.803975|5.533246|0.116807|3.193938|3.099350|2.541451|2.408273|2.848677|2.073705|4.087669|1.794382|0.046891|1.707379|1.510640|1.483149|1.540053|0.041864|1.750506|2.584775|1.320361|4.744868|0.098033|0.111603|0.090598|0.091310|0.096729|0.228082|0.500000|
|3.275580|4.216307|3.969993|4.664110|6.948252|8.829900|5.739623|17.603898|16.524496|7.171288|6.666353|4.498268|3.712999|5.195196|4.799784|5.519532|0.116384|3.188997|3.097787|2.542211|2.322184|2.779241|2.043907|4.055892|1.775432|0.046248|1.725329|1.523253|1.479096|1.511308|0.040828|1.708589|2.528780|1.291546|7.028770|0.085133|0.089787|0.079906|0.090382|0.110026|0.147766|0.300634|0.500000|
|2.567784|2.992444|2.742028|2.977972|3.764314|4.546613|3.811824|7.075927|12.236339|8.995190|17.769395|8.819690|5.648258|6.806563|5.683385|5.674413|0.107949|3.441716|3.665801|3.035472|2.842491|3.391225|2.563013|5.308335|2.174019|0.055340|2.087536|1.808921|1.774024|1.827691|0.049483|2.117864|2.998049|1.509769|3.845609|0.067327|0.073762|0.063922|0.065958|0.073766|0.111039|0.213964|0.217628|0.500000|
|1.971685|2.197681|2.056743|2.198318|2.606786|2.926408|2.611839|3.798672|7.386890|5.648343|8.802263|17.768064|9.131839|7.839360|5.044521|5.099385|0.091116|3.472216|4.149681|3.719047|3.578114|4.393809|3.542255|8.011710|2.905431|0.070968|2.780879|2.326878|2.291040|2.361714|0.063515|2.844605|3.750251|1.844280|2.725519|0.052001|0.056918|0.050537|0.051196|0.056394|0.075946|0.110103|0.110710|0.214162|0.500000|
|1.801767|1.987345|1.884849|2.007594|2.322821|2.532422|2.296207|3.082853|6.513704|4.902044|5.562242|8.863647|17.763687|12.357511|5.752205|6.091707|0.101504|4.745512|6.875092|6.837505|6.337017|7.330439|5.972489|15.490912|4.176087|0.099491|3.818715|2.946623|2.774193|2.904956|0.074783|3.731833|4.651494|2.200432|2.434173|0.046903|0.052025|0.047223|0.047517|0.052203|0.065921|0.085690|0.085781|0.123132|0.213292|0.500000|
|2.079615|2.311720|2.254787|2.399501|2.669786|2.775745|2.557457|3.001224|6.884910|4.184900|3.433743|3.437882|4.165633|7.998595|5.940621|12.116749|0.207609|17.834749|8.725987|6.278927|4.780515|4.939920|3.101305|5.596593|2.533536|0.069555|2.347171|1.990806|1.831478|1.916194|0.049515|2.225124|3.371687|1.674068|2.726569|0.052125|0.059315|0.056726|0.057418|0.063124|0.070375|0.077831|0.077713|0.080686|0.080834|0.106900|0.500000|
|1.645267|1.806031|1.749901|1.869237|2.110982|2.217985|2.024561|2.547837|5.441892|3.729087|3.670780|4.496118|6.501592|9.412452|4.792546|6.121704|0.101792|5.755731|9.012062|17.605832|8.838324|10.085338|6.810266|13.094561|4.643280|0.117991|4.322655|3.221112|2.813234|2.897084|0.071676|3.618480|4.884401|2.290495|2.234885|0.042616|0.047050|0.043981|0.044720|0.049499|0.056912|0.068570|0.070195|0.085361|0.110663|0.220082|0.137582|0.500000|
|1.657087|1.806566|1.756804|1.861720|2.066556|2.154516|1.995293|2.396889|5.159185|3.356281|3.114252|3.505964|4.627562|7.639824|4.412983|6.419347|0.108594|6.938223|9.050213|17.585604|8.790294|8.993015|5.070601|8.532627|3.844678|0.106379|3.486880|2.777338|2.443660|2.557456|0.063707|3.074264|4.514513|2.156973|2.155389|0.042587|0.047408|0.044831|0.045207|0.049474|0.055844|0.064132|0.064634|0.073669|0.085955|0.137837|0.189016|0.304247|0.500000|
|1.675976|1.786291|1.694394|1.749494|1.925998|2.069656|1.978839|2.306978|4.867770|3.160151|3.009811|3.416842|4.380543|6.696473|3.960244|5.503915|0.095684|5.227186|6.461741|8.802384|17.606364|12.589909|5.792004|9.043387|4.252850|0.120478|3.407628|2.773573|2.570634|2.879496|0.072528|3.600850|5.170962|2.432792|1.938197|0.043068|0.048894|0.045198|0.043670|0.045872|0.056902|0.064018|0.060933|0.072105|0.085526|0.132800|0.138562|0.174963|0.221193|0.500000|
|1.757569|1.888813|1.774159|1.840845|2.065275|2.259625|2.137768|2.612211|5.527418|3.797734|3.803254|4.669262|6.465448|8.840777|4.713745|5.854183|0.098903|5.109198|7.179961|8.774231|17.600604|12.556536|7.240489|13.176383|4.697728|0.120690|3.720883|2.932721|2.782016|3.126839|0.079636|4.136913|5.301988|2.463244|2.085498|0.045350|0.051467|0.046709|0.045258|0.047848|0.062147|0.073602|0.069448|0.088867|0.115984|0.211347|0.121896|0.199881|0.174011|0.303570|0.500000|
|1.412685|1.497243|1.434371|1.485513|1.623827|1.720240|1.641161|1.909033|3.877880|2.495948|2.494328|2.905120|3.582794|4.892090|2.932597|3.923479|0.070416|3.465577|4.222394|6.023128|9.003301|26.091528|9.369350|10.890728|7.415183|0.242521|5.076343|3.960069|3.527535|4.085315|0.096385|5.325638|7.628372|3.329918|1.657672|0.036837|0.040891|0.038108|0.037279|0.039383|0.046957|0.053087|0.051677|0.061536|0.076884|0.116830|0.092949|0.157307|0.160839|0.231731|0.186692|0.500000|
|1.262337|1.352022|1.309635|1.378374|1.522096|1.592651|1.488143|1.797743|3.509015|2.282211|2.455523|2.992493|3.424230|4.074780|2.484179|3.108772|0.056710|2.505021|3.023336|3.670109|3.815957|6.583384|7.050748|12.611837|8.867635|0.174320|17.549802|8.819147|6.757867|5.650664|0.127199|6.824431|7.954612|3.502391|1.600607|0.033504|0.036072|0.033682|0.033992|0.036850|0.042225|0.049916|0.050786|0.062629|0.086594|0.117105|0.064651|0.121293|0.092933|0.089460|0.102830|0.121040|0.500000|
|1.236683|1.324050|1.290488|1.359174|1.490788|1.545818|1.446068|1.721339|3.399121|2.183020|2.270015|2.686353|3.149379|3.985766|2.439112|3.154382|0.057590|2.623885|3.137648|4.018361|4.066520|7.358741|6.910361|10.424182|8.796978|0.213765|17.523560|8.822177|5.488109|4.827325|0.106607|5.483814|7.899830|3.488304|1.569514|0.032686|0.035249|0.033235|0.033623|0.036518|0.040778|0.047305|0.048272|0.057399|0.074753|0.104799|0.069324|0.132586|0.107601|0.097097|0.101840|0.143180|0.303047|0.500000|
|1.088339|1.155070|1.126785|1.180120|1.282654|1.326667|1.251486|1.463539|2.813223|1.771895|1.867319|2.160039|2.385010|2.985318|1.905574|2.457792|0.045889|1.969215|2.258699|2.661352|2.749812|4.592178|4.094180|6.743975|5.497382|0.140585|8.849167|17.549526|8.834308|5.489011|0.123480|4.853235|8.482621|4.062975|1.344939|0.029031|0.030974|0.029248|0.029540|0.031821|0.035344|0.040538|0.041289|0.048589|0.061906|0.076183|0.052381|0.082987|0.071485|0.068867|0.072783|0.092824|0.214750|0.212210|0.500000|
|1.093280|1.154370|1.122414|1.168646|1.264785|1.312845|1.247595|1.440850|2.789737|1.751487|1.820112|2.092237|2.346660|2.999072|1.909660|2.497142|0.046587|2.032513|2.326292|2.807935|3.017578|5.285117|4.530109|6.826426|6.779309|0.202540|8.847171|17.546196|8.859911|6.756492|0.138763|5.644536|12.371831|5.482793|1.314145|0.029062|0.031232|0.029481|0.029474|0.031450|0.035342|0.040001|0.040205|0.047042|0.059020|0.074912|0.054662|0.085102|0.076583|0.076960|0.078149|0.113081|0.173515|0.215236|0.303490|0.500000|
|1.120507|1.182710|1.141296|1.186813|1.293798|1.357076|1.289345|1.510577|2.874087|1.822057|1.964391|2.303204|2.485861|3.010809|1.923073|2.431360|0.045385|1.911032|2.203842|2.529602|2.740834|4.522005|4.206933|7.232446|5.668141|0.132767|6.771218|8.829238|17.511065|8.913058|0.218459|6.864417|10.113030|4.750138|1.341719|0.029983|0.032105|0.029931|0.029839|0.031755|0.036811|0.042507|0.042528|0.051623|0.067925|0.079919|0.050102|0.077306|0.065643|0.068371|0.076190|0.089458|0.198456|0.139035|0.214624|0.173670|0.500000|
|1.039208|1.090625|1.055353|1.093088|1.181147|1.232822|1.178734|1.354755|2.575899|1.610191|1.704472|1.952820|2.112556|2.638519|1.708372|2.201347|0.041423|1.741394|1.972144|2.269078|2.465592|4.075905|3.542529|5.784691|4.838277|0.128512|5.487365|8.817540|17.561119|8.807108|0.211435|5.505549|12.500676|6.658089|1.220114|0.027813|0.029751|0.027911|0.027741|0.029351|0.033583|0.038023|0.037935|0.044854|0.056519|0.066555|0.046391|0.067880|0.060419|0.063274|0.067144|0.084367|0.139012|0.123219|0.212064|0.214821|0.304235|0.500000|
|1.294520|1.356833|1.288121|1.323590|1.445584|1.547582|1.490626|1.731748|3.371421|2.164679|2.295065|2.720368|3.075708|3.783977|2.355091|2.990551|0.055000|2.406776|2.838869|3.372256|4.285273|7.705989|6.960365|10.132475|8.776625|0.214410|5.481846|4.841260|5.523964|8.908199|0.215055|17.550935|13.285218|5.075525|1.466796|0.034259|0.037640|0.034582|0.033526|0.034982|0.043206|0.049371|0.047462|0.058799|0.077528|0.100870|0.062802|0.096460|0.084945|0.107545|0.122949|0.155950|0.139916|0.122886|0.106820|0.126350|0.140957|0.123771|0.500000|
|1.296737|1.370751|1.306207|1.353527|1.490039|1.591034|1.514511|1.801415|3.482920|2.263863|2.468351|3.011738|3.354419|3.928029|2.422817|3.003216|0.055046|2.377815|2.842206|3.322492|3.905995|6.700982|7.043469|12.219678|8.841043|0.174419|6.838055|5.708528|6.849571|8.866067|0.217082|17.555077|10.285237|4.269433|1.529728|0.034456|0.037511|0.034463|0.033884|0.035820|0.043731|0.051255|0.050117|0.063576|0.088923|0.113263|0.061080|0.100366|0.082137|0.093731|0.114018|0.124997|0.202831|0.139997|0.128099|0.131575|0.203598|0.140294|0.301805|0.500000|
|1.019685|1.056634|1.017409|1.040785|1.112109|1.165338|1.132198|1.262022|2.414523|1.487552|1.533109|1.714003|1.874390|2.438850|1.600179|2.117182|0.040145|1.697215|1.879701|2.168810|2.473889|4.078505|3.137017|4.810495|3.995552|0.127395|3.571133|4.194188|4.719461|5.818202|0.150590|4.414856|16.905247|17.622467|1.129713|0.027169|0.029379|0.027599|0.026889|0.027891|0.032412|0.035546|0.034699|0.040132|0.048232|0.057753|0.046210|0.061366|0.059249|0.067336|0.066234|0.091869|0.086011|0.089422|0.098350|0.134280|0.105742|0.138826|0.123784|0.100775|0.500000|
|1.028834|1.065297|1.021806|1.044319|1.119239|1.178608|1.145866|1.283736|2.437392|1.507292|1.575568|1.772194|1.910968|2.438036|1.600504|2.087692|0.039569|1.650446|1.837846|2.087537|2.384518|3.873466|3.102167|4.918072|3.927593|0.114946|3.526098|4.147412|5.379460|7.202253|0.227247|4.903152|16.464497|17.521632|1.135511|0.027504|0.029696|0.027719|0.026952|0.027911|0.032939|0.036398|0.035401|0.041534|0.050628|0.059009|0.044399|0.059540|0.055875|0.063848|0.065688|0.083806|0.088735|0.084864|0.097967|0.120684|0.124648|0.161493|0.137192|0.115846|0.300029|0.500000|
|0.995521|1.035964|1.000540|1.028353|1.102012|1.151260|1.112022|1.251597|2.382318|1.472304|1.533344|1.725032|1.871403|2.398364|1.570889|2.058323|0.038997|1.637446|1.823805|2.094673|2.329273|3.830185|3.093560|4.871751|4.066120|0.121399|3.975981|5.252392|6.578324|6.957059|0.180381|4.580751|16.371278|17.550302|1.127193|0.026609|0.028584|0.026872|0.026417|0.027611|0.031751|0.035198|0.034693|0.040327|0.049119|0.057973|0.044247|0.060632|0.056778|0.061894|0.062828|0.083175|0.096790|0.096661|0.124533|0.164614|0.138762|0.228955|0.117401|0.108326|0.300787|0.299706|0.500000|
|2.997660|3.916945|4.258590|5.821200|8.795901|6.688270|4.567958|6.592877|12.128294|5.284085|4.301321|3.427107|3.202957|4.868150|4.528297|6.045708|0.137420|3.485631|3.160025|2.572991|2.244810|2.683354|1.934480|3.750602|1.689344|0.044643|1.662829|1.469916|1.398705|1.415153|0.037789|1.584915|2.401669|1.229367|17.556793|0.076337|0.078841|0.077683|0.098845|0.150788|0.107892|0.133317|0.198719|0.116483|0.083474|0.076354|0.088102|0.070678|0.067982|0.059675|0.064382|0.050434|0.048292|0.047570|0.040103|0.039215|0.039757|0.036036|0.043746|0.045678|0.033285|0.033353|0.033189|0.500000|
|3.010752|3.930573|4.318543|5.955359|8.806682|6.529909|4.526321|6.243819|9.195349|4.245527|3.868288|3.098492|2.782069|3.982171|3.496724|4.472089|0.097602|2.712713|2.565127|2.171742|1.949353|2.380706|1.744314|3.391976|1.547198|0.040739|1.532354|1.370431|1.317571|1.327777|0.035742|1.473820|2.241281|1.155192|17.531097|0.079671|0.077911|0.076363|0.100485|0.155933|0.106494|0.132941|0.218048|0.113885|0.078820|0.067507|0.069105|0.060462|0.057119|0.051692|0.056395|0.044933|0.044788|0.043428|0.037571|0.036416|0.037708|0.034107|0.040604|0.042779|0.031173|0.031514|0.031285|0.301970|0.500000|
|3.024089|3.955101|4.782085|7.325258|8.865997|5.552096|4.174941|4.710481|7.834671|3.602767|3.146946|2.632280|2.477788|3.667795|3.213386|4.404639|0.099792|2.704294|2.470247|2.097545|1.868049|2.277808|1.645039|3.146924|1.465435|0.038995|1.450709|1.302563|1.244102|1.253993|0.033631|1.384628|2.138443|1.105498|17.599030|0.078675|0.076544|0.079655|0.114266|0.226844|0.095974|0.104306|0.139901|0.088185|0.066530|0.061050|0.070960|0.057726|0.056362|0.050213|0.053170|0.043387|0.041935|0.041457|0.035717|0.034904|0.035316|0.032325|0.038220|0.039754|0.030011|0.030050|0.029955|0.302371|0.302959|0.500000|
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