Version2.1
2020-12-15T14:48:59Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
11-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCc1ccc2c(c1)c(=O)cc(o2)C(=O)NC[C@@H](c3ccc(cc3)C(C)C)[NH+]4CCCCC4 C28293021
RHF
6-31G(d)
(6D,7F)
CCc1ccc2c(c1)c(=O)cc(o2)C(=O)NC[C@@H](c3ccc(cc3)C(C)C)[NH+]4CCCCC4
C01[X(C28H35N2O3)]
198
C1
565
CCc1ccc2c(c1)c(=O)cc(o2)C(=O)NC[C@@H](c1ccc(cc1)C(C)C)[NH+]1CCCCC1
CCc1ccc2c(c1)c(=O)cc(o2)C(=O)NC[C@@H](c1ccc(cc1)C(C)C)[NH+]1CCCCC1
CCc1ccc2OC(=CC(=O)c2c1)C(=O)NC[C@H]([NH+]3CCCCC3)c4ccc(cc4)C(C)C
InChIKey=XXHLNCATNXENBM-DEOSSOPVSA-O
InChI=1S/C28H34N2O3/c1-4-20-8-13-26-23(16-20)25(31)17-27(33-26)28(32)29-18-24(30-14-6-5-7-15-30)22-11-9-21(10-12-22)19(2)3/h8-13,16-17,19,24H,4-7,14-15,18H2,1-3H3,(H,29,32)/p+1/t24-/m0/s1
InChI=1/C28H34N2O3/c1-4-20-8-13-26-23(16-20)25(31)17-27(33-26)28(32)29-18-24(30-14-6-5-7-15-30)22-11-9-21(10-12-22)19(2)3/h8-13,16-17,19,24H,4-7,14-15,18H2,1-3H3,(H,29,32)/p+1/t24-/m0/s1/fC28H35N2O3/h29-30H/q+1
CCc1ccc2c(c1)c(=O)cc(o2)C(=O)NC[C@@H](c3ccc(cc3)C(C)C)[NH+]4CCCCC4
C01[X(C28H35N2O3)]
198
C01
565
CCc1ccc2c(c1)c(=O)cc(o2)C(=O)NC[C@@H](c1ccc(cc1)C(C)C)[NH+]1CCCCC1
CC[C]1[CH][CH][C]2[C]([CH]1)C(=O)C=C(O2)C(=O)NC[C@@H]([C]1[CH][CH][C]([CH][CH]1)C(C)C)[NH]1CCCCC1
CC[C]1[CH][CH][C]2OC(=CC(=O)[C]2[CH]1)C(=O)NC[C@@H]([C]3[CH][CH][C]([CH][CH]3)C(C)C)[NH]4CCCCC4
InChIKey=ZFKGPVKDVQSGSK-DEOSSOPVSA-N
InChI=1S/C28H35N2O3/c1-4-20-8-13-26-23(16-20)25(31)17-27(33-26)28(32)29-18-24(30-14-6-5-7-15-30)22-11-9-21(10-12-22)19(2)3/h8-13,16-17,19,24,30H,4-7,14-15,18H2,1-3H3,(H,29,32)/t24-/m0/s1
InChI=1/C28H35N2O3/c1-4-20-8-13-26-23(16-20)25(31)17-27(33-26)28(32)29-18-24(30-14-6-5-7-15-30)22-11-9-21(10-12-22)19(2)3/h8-13,16-17,19,24,30H,4-7,14-15,18H2,1-3H3,(H,29,32)/t24-/m0/s1/f/h29H
3288.5050275927
-1414.0273092
1-A
21767.0340
120
445
565
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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10.41888
16.4234 1.4601 4.3092
17.0419
|XX|YY|ZZ|XY|XZ|YZ|
-83.7014 -175.6507 -185.5911 -38.3261 -6.3469 -9.3976
|XX|YY|ZZ|XY|XZ|YZ|
64.6130 -27.3363 -37.2767 -38.3261 -6.3469 -9.3976
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
297.2204 80.7484 11.4906 145.0824 -74.6412 72.9976 63.4057 10.2260 29.0845 4.9388
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198
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9.9240 12.0385 22.4669 29.4619 33.7331 36.0545 39.7241 56.3196 66.4880 70.9610 77.4887 120.9660 125.1645 135.7741 150.7195 154.7334 181.2925 192.6234 211.2433 229.6674 245.1347 247.6409 258.5124 264.7607 271.8526 273.5392 285.0785 292.3724 341.3641 346.2726 352.7641 362.5220 401.2733 409.4125 442.2198 456.5856 459.3255 464.6819 474.9209 483.7860 495.1547 509.8401 530.0665 546.2924 555.1506 572.3434 578.0480 597.2096 602.9301 623.6085 645.4913 656.8751 681.9071 699.7396 749.9192 765.3358 781.9254 820.4213 825.7745 848.1252 851.0847 859.2063 868.3405 871.8559 875.2297 908.9223 921.2047 937.9126 949.4438 959.3254 962.9511 965.6397 972.3858 973.9139 1010.0210 1016.6886 1019.2283 1020.0741 1036.1947 1044.6557 1050.6542 1058.2409 1083.4274 1096.0282 1105.2066 1105.8866 1110.6647 1112.3125 1119.3223 1143.5792 1152.2306 1161.7615 1168.3740 1171.0620 1181.0245 1188.3634 1197.5586 1212.6059 1223.5829 1227.4933 1238.0811 1249.6981 1256.9924 1284.1475 1303.0758 1308.7229 1312.5300 1317.0020 1325.1940 1342.8580 1345.9604 1364.1443 1382.5174 1386.3116 1394.0346 1411.5147 1415.4941 1416.8987 1434.4488 1435.6830 1458.2783 1477.8771 1484.5669 1495.0586 1497.4185 1506.8216 1519.9475 1527.9091 1534.6065 1539.8309 1544.7325 1556.3885 1556.7097 1563.4735 1569.5386 1574.3229 1579.1569 1589.8837 1600.5819 1605.3826 1628.2240 1630.5191 1633.6781 1634.5700 1637.4322 1640.1883 1640.5881 1643.0552 1643.8890 1647.9759 1651.9518 1652.9265 1662.9434 1663.6802 1692.4814 1704.5881 1766.9994 1780.5689 1815.8877 1822.5113 1875.1611 1940.7804 1985.4955 3204.5810 3205.4863 3205.8325 3208.5201 3210.1077 3216.8295 3217.6925 3220.8380 3249.8341 3267.3757 3268.3211 3269.3163 3272.1855 3275.1270 3275.2363 3278.1900 3279.2622 3280.2443 3282.6786 3282.8267 3286.2899 3324.1631 3325.5701 3341.0020 3359.8841 3360.1331 3362.3203 3367.3789 3382.7918 3386.3383 3394.7884 3397.4041 3443.1032 3700.4620 3903.5390
4.7567 4.9925 4.3452 3.0865 2.9782 3.1543 3.3699 4.7113 3.9536 6.3026 4.4789 3.8130 4.2298 5.0146 3.0696 5.8645 3.8417 3.9734 2.1691 2.8479 1.9900 1.1359 1.8551 3.2773 3.3114 2.3736 1.6403 2.8676 2.9521 3.1553 2.9998 2.7897 3.1801 4.2838 4.1353 3.6039 3.0077 2.5767 3.4673 3.0329 3.4046 1.2679 2.2808 3.3968 7.1872 4.4560 6.4266 4.7442 2.8127 2.7645 3.3000 3.8709 2.7990 6.3009 2.8871 4.9458 3.8598 3.8151 3.7291 2.9682 1.6503 2.4930 2.8174 2.2464 3.1681 3.8585 2.4047 1.4824 1.5003 1.3233 2.5190 2.0329 3.9144 2.6183 3.2036 1.1865 2.5142 1.6891 1.3699 1.5685 2.5262 1.4334 2.4565 1.3709 2.3172 1.3926 1.4366 2.9155 2.0097 2.7288 2.6786 1.7513 1.8393 1.9301 2.4797 1.8548 2.2435 1.8384 2.1328 2.0965 1.2052 2.6770 2.5914 2.0298 2.3392 1.9693 2.0656 1.4640 1.7799 1.7229 1.5758 2.3886 1.7316 1.4924 1.7760 1.8090 1.3709 1.3552 1.6253 1.2116 1.3944 1.3440 1.3066 1.2927 1.5082 1.4402 1.4999 2.0797 1.4828 1.4794 1.4647 1.2513 1.2481 1.2368 1.2278 1.2881 1.3797 1.6169 1.4121 4.3238 1.0969 1.0457 1.0852 1.0617 1.0480 1.0961 1.0421 1.0975 1.1000 1.0527 1.0633 1.1278 1.2157 2.0930 2.3205 2.0239 5.4907 7.0496 5.3093 6.1088 8.9886 10.2835 11.6911 1.0719 1.0359 1.0359 1.0735 1.0366 1.0639 1.0868 1.0660 1.1031 1.0667 1.1031 1.0813 1.0867 1.1030 1.1024 1.1041 1.1045 1.0813 1.0891 1.1022 1.0860 1.0897 1.0891 1.1036 1.1015 1.0934 1.1037 1.0904 1.0950 1.0936 1.0954 1.0929 1.0949 1.0777 1.0799
0.0003 0.0004 0.0013 0.0016 0.0020 0.0024 0.0031 0.0088 0.0103 0.0187 0.0158 0.0329 0.0390 0.0545 0.0411 0.0827 0.0744 0.0869 0.0570 0.0885 0.0705 0.0410 0.0730 0.1354 0.1442 0.1046 0.0785 0.1444 0.2027 0.2229 0.2199 0.2160 0.3017 0.4231 0.4765 0.4427 0.3739 0.3278 0.4608 0.4182 0.4918 0.1942 0.3776 0.5973 1.3051 0.8600 1.2652 0.9969 0.6024 0.6334 0.8101 0.9841 0.7668 1.8177 0.9566 1.7068 1.3904 1.5130 1.4982 1.2579 0.7043 1.0843 1.2516 1.0061 1.4298 1.8781 1.2023 0.7683 0.7968 0.7175 1.3762 1.1169 2.1807 1.4632 1.9255 0.7226 1.5388 1.0356 0.8666 1.0085 1.6430 0.9458 1.6989 0.9703 1.6676 1.0034 1.0442 2.1253 1.4835 2.1026 2.0952 1.3926 1.4794 1.5595 2.0378 1.5433 1.8957 1.5927 1.8813 1.8611 1.0885 2.4633 2.4124 1.9721 2.3403 1.9873 2.0966 1.4961 1.8416 1.8305 1.6819 2.6189 1.9501 1.6898 2.0335 2.1235 1.6183 1.6030 1.9703 1.4713 1.7471 1.7295 1.6966 1.7024 1.9925 1.9267 2.0416 2.8605 2.0574 2.0668 2.0592 1.7858 1.7820 1.7813 1.7821 1.8810 2.0271 2.4081 2.1314 6.5656 1.7133 1.6380 1.7065 1.6714 1.6555 1.7373 1.6526 1.7457 1.7514 1.6844 1.7097 1.8155 1.9807 3.4132 3.9163 3.4648 10.1007 13.1684 10.3149 11.9549 18.6217 22.8215 27.1546 6.4855 6.2715 6.2724 6.5112 6.2934 6.4863 6.6298 6.5153 6.8639 6.7098 6.9426 6.8091 6.8557 6.9707 6.9673 6.9905 6.9977 6.8548 6.9144 6.9982 6.9099 7.0947 7.0966 7.2580 7.3265 7.2734 7.3517 7.2851 7.3826 7.3885 7.4378 7.4320 7.6476 8.6948 9.6948
0.8986 1.7770 0.5198 0.2821 0.2271 1.0499 0.2374 0.0069 0.4199 2.7041 1.0273 1.3973 5.0862 1.8751 2.2087 5.1875 0.7586 10.8704 2.4705 0.7157 0.3082 0.1248 0.5641 0.3464 0.5103 2.2731 1.3650 2.6874 4.5203 0.9614 2.0614 2.6438 6.4422 12.1428 2.3109 12.4850 9.0924 0.9200 12.9094 1.7956 15.6836 131.7429 4.1139 1.6393 19.4239 5.1897 2.0807 0.2632 1.7213 22.7304 12.8831 2.7691 29.1656 0.7426 1.3484 0.7400 1.1323 0.1230 0.3246 0.8018 5.5286 6.7768 9.6005 4.7837 26.2299 32.0997 3.4895 40.0413 34.5331 18.6461 1.1352 26.5845 8.8115 0.6692 67.8725 3.1515 47.6489 34.4619 17.8463 0.2379 1.7751 2.5443 15.7725 1.0078 14.9238 3.9181 1.6020 5.2972 4.7686 8.7610 23.8572 0.2470 25.9630 1.4058 10.0317 5.5757 2.4704 3.6850 0.1229 51.5180 16.8451 9.7145 17.2031 8.5518 32.4719 2.7217 2.5267 2.1690 1.0288 4.6527 7.3669 162.2003 23.9130 8.6666 57.0538 5.3146 40.4736 27.9737 77.1690 3.3242 18.6820 0.7237 9.7195 0.1263 14.6853 31.7936 69.8334 125.9640 23.2453 0.2300 7.5149 9.6075 14.2881 1.2896 35.7511 1.6593 24.1590 33.9785 99.4676 149.9225 0.8517 0.0361 20.0543 1.8204 2.7959 6.5446 8.7390 3.6790 6.0003 8.4924 6.0194 6.3878 58.5522 113.0256 22.1649 485.8545 0.6971 13.2745 19.0795 65.4246 37.0625 217.7956 468.4082 10.2138 31.5443 33.9496 12.4528 18.8231 29.4909 8.8083 30.5915 1.0904 20.0757 11.6305 2.5868 8.8918 68.3743 46.2835 17.5515 47.9446 12.7138 22.9895 59.9176 22.4312 25.4212 1.3887 7.8710 1.2641 11.8148 6.8187 10.2802 9.2079 6.4171 8.0591 1.8378 5.3099 25.2569 81.1369
2.3137 2.5779 2.6728 0.4809 0.0518 0.6307 1.5300 0.6440 4.2765 1.3292 1.3344 0.8366 1.6783 1.1457 0.6131 0.8330 0.6613 0.4618 0.4792 2.0800 0.7030 0.1926 0.5707 1.1594 1.6762 1.1293 0.7316 1.5587 0.3749 0.4732 0.8506 0.6731 2.3110 2.8963 1.7076 1.1242 0.4453 2.6872 0.3399 2.9246 1.5224 0.3100 0.5041 0.7034 3.1301 3.4340 5.7057 1.3388 2.8288 0.5926 1.1669 1.0606 1.2860 5.8461 5.4459 7.6377 3.5982 2.3806 2.5042 1.6096 2.3733 7.0175 13.7368 2.4849 13.4645 6.6645 7.5979 2.0896 0.3744 2.9271 7.7081 1.2342 14.0169 3.3015 4.9304 0.2401 5.5880 6.1390 0.4002 7.1544 9.2314 2.7127 1.6015 0.7717 4.3939 0.7511 0.5698 0.7967 11.3096 5.6286 14.7879 0.8344 4.0947 3.0901 2.5077 6.0616 4.0369 0.7010 5.9511 5.1568 0.8355 5.9331 2.1845 2.5104 4.0110 20.5888 3.7092 3.6937 4.9579 10.9805 4.6935 3.7437 41.6313 7.4274 10.5521 15.2540 6.0470 4.3257 2.4720 21.1066 7.2815 10.6177 4.3539 0.1991 12.3873 5.0850 3.9306 3.6734 9.6409 1.7365 3.4311 2.4291 3.1561 3.5976 8.9303 3.3810 0.7914 4.2201 5.0823 0.6864 16.1287 21.6664 15.4635 30.8388 7.7827 17.0312 22.3550 2.6423 3.1411 32.0637 2.0607 0.7382 0.9861 1.7600 0.9094 3.8467 2.7174 41.8469 79.4479 19.6024 189.5674 16.5247 139.1752 44.2758 1.4098 91.3500 123.1592 203.0801 114.1598 61.3148 24.0756 94.4708 48.5550 16.9842 62.0139 69.8076 97.6334 43.6281 29.6533 76.5083 40.4405 171.6718 249.4205 92.2912 58.6969 14.6596 49.1780 30.7587 50.9210 64.8750 68.9598 74.4650 95.1624 66.4959 83.2078 69.5007 15.2735 27.3336
0.7360 0.7481 0.7439 0.7498 0.7445 0.7494 0.7288 0.7394 0.7479 0.7420 0.7496 0.7418 0.5233 0.7500 0.4644 0.7488 0.7496 0.4728 0.0985 0.1952 0.1007 0.4167 0.1080 0.1452 0.7392 0.4478 0.7152 0.6856 0.4694 0.7078 0.5354 0.7012 0.2654 0.3436 0.7353 0.5783 0.3882 0.0918 0.7481 0.3743 0.3746 0.6258 0.5466 0.5853 0.2622 0.5174 0.1401 0.5983 0.5944 0.5681 0.7348 0.7096 0.4435 0.7011 0.0840 0.0968 0.2746 0.7347 0.1832 0.6701 0.6263 0.1794 0.0453 0.7500 0.0536 0.0479 0.0379 0.6108 0.2294 0.6758 0.6197 0.2620 0.1235 0.1804 0.7415 0.3878 0.2323 0.6696 0.5617 0.7486 0.7494 0.5642 0.7241 0.7412 0.4715 0.7282 0.4427 0.7411 0.7120 0.2473 0.4139 0.6355 0.3096 0.7500 0.4961 0.0686 0.7457 0.7396 0.7494 0.6117 0.7483 0.1478 0.4440 0.0873 0.1135 0.1027 0.7375 0.2412 0.4528 0.2900 0.4643 0.2317 0.2150 0.1009 0.6099 0.1481 0.4154 0.5679 0.6480 0.7484 0.5334 0.7485 0.6465 0.5740 0.4010 0.3660 0.7491 0.3427 0.6498 0.6190 0.7497 0.7496 0.7477 0.5419 0.7487 0.7498 0.2075 0.7353 0.4422 0.3214 0.7482 0.7496 0.7491 0.7321 0.7471 0.6721 0.7487 0.5598 0.5041 0.7337 0.2310 0.5469 0.7439 0.6033 0.6654 0.7002 0.7361 0.7283 0.4677 0.7387 0.2275 0.1695 0.1542 0.2293 0.6365 0.0383 0.1443 0.0093 0.1328 0.5032 0.5542 0.7494 0.0931 0.7496 0.7485 0.6951 0.4627 0.5586 0.7159 0.5785 0.3947 0.1863 0.4457 0.3224 0.2604 0.4764 0.5087 0.3352 0.7459 0.2443 0.4914 0.2175 0.1986 0.1835 0.2382 0.2981 0.1693 0.1612
0.8479 0.8559 0.8532 0.8570 0.8535 0.8567 0.8431 0.8502 0.8558 0.8519 0.8569 0.8518 0.6870 0.8571 0.6343 0.8564 0.8569 0.6420 0.1793 0.3266 0.1829 0.5882 0.1949 0.2536 0.8500 0.6186 0.8340 0.8135 0.6389 0.8289 0.6974 0.8243 0.4195 0.5115 0.8475 0.7328 0.5593 0.1682 0.8559 0.5447 0.5451 0.7699 0.7068 0.7384 0.4155 0.6820 0.2458 0.7486 0.7456 0.7246 0.8471 0.8301 0.6144 0.8243 0.1550 0.1765 0.4309 0.8471 0.3097 0.8025 0.7702 0.3042 0.0868 0.8571 0.1017 0.0914 0.0731 0.7584 0.3732 0.8066 0.7652 0.4152 0.2199 0.3057 0.8516 0.5589 0.3771 0.8021 0.7194 0.8562 0.8568 0.7214 0.8400 0.8513 0.6409 0.8427 0.6137 0.8513 0.8318 0.3966 0.5855 0.7771 0.4728 0.8571 0.6632 0.1284 0.8543 0.8503 0.8568 0.7591 0.8560 0.2575 0.6149 0.1605 0.2039 0.1863 0.8489 0.3886 0.6233 0.4496 0.6342 0.3762 0.3539 0.1833 0.7577 0.2580 0.5870 0.7244 0.7864 0.8561 0.6957 0.8561 0.7853 0.7293 0.5724 0.5358 0.8566 0.5105 0.7877 0.7647 0.8570 0.8569 0.8556 0.7029 0.8563 0.8570 0.3437 0.8474 0.6132 0.4865 0.8560 0.8569 0.8565 0.8453 0.8553 0.8039 0.8563 0.7178 0.6703 0.8464 0.3753 0.7071 0.8532 0.7526 0.7991 0.8236 0.8480 0.8428 0.6373 0.8497 0.3707 0.2898 0.2672 0.3731 0.7779 0.0737 0.2522 0.0183 0.2345 0.6695 0.7131 0.8568 0.1703 0.8569 0.8562 0.8201 0.6327 0.7168 0.8344 0.7330 0.5660 0.3140 0.6166 0.4876 0.4132 0.6453 0.6743 0.5021 0.8545 0.3927 0.6590 0.3572 0.3314 0.3102 0.3848 0.4593 0.2896 0.2777
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
6 6 6 6 6 6 6 6 6 8 6 6 8 6 8 7 6 6 1 6 6 6 6 6 6 6 6 6 7 1 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
10905.5010 28781.7803 37057.7576
0.99986 -0.01657 -0.00038 0.01656 0.99985 -0.00446 0.00045 0.00445 0.99999
1
0.00794 0.00301 0.00234
0.16549 0.06270 0.04870
14.28 17.32 32.32 42.39 48.53 51.87 57.15 81.03 95.66 102.10 111.49 174.04 180.08 195.35 216.85 222.63 260.84 277.14 303.93 330.44 352.69 356.30 371.94 380.93 391.14 393.56 410.16 420.66 491.15 498.21 507.55 521.59 577.34 589.05 636.26 656.92 660.87 668.57 683.31 696.06 712.42 733.55 762.65 785.99 798.74 823.47 831.68 859.25 867.48 897.23 928.72 945.10 981.11 1006.77 1078.97 1101.15 1125.02 1180.40 1188.11 1220.26 1224.52 1236.21 1249.35 1254.41 1259.26 1307.74 1325.41 1349.45 1366.04 1380.26 1385.47 1389.34 1399.05 1401.24 1453.19 1462.79 1466.44 1467.66 1490.85 1503.03 1511.66 1522.57 1558.81 1576.94 1590.15 1591.12 1598.00 1600.37 1610.46 1645.36 1657.80 1671.52 1681.03 1684.90 1699.23 1709.79 1723.02 1744.67 1760.46 1766.09 1781.32 1798.04 1808.53 1847.60 1874.84 1882.96 1888.44 1894.87 1906.66 1932.07 1936.54 1962.70 1989.13 1994.59 2005.70 2030.85 2036.58 2038.60 2063.85 2065.63 2098.14 2126.34 2135.96 2151.06 2154.45 2167.98 2186.87 2198.32 2207.96 2215.47 2222.53 2239.30 2239.76 2249.49 2258.22 2265.10 2272.05 2287.49 2302.88 2309.79 2342.65 2345.95 2350.50 2351.78 2355.90 2359.87 2360.44 2363.99 2365.19 2371.07 2376.79 2378.19 2392.60 2393.66 2435.10 2452.52 2542.32 2561.84 2612.66 2622.19 2697.94 2792.35 2856.69 4610.68 4611.98 4612.48 4616.34 4618.63 4628.30 4629.54 4634.07 4675.79 4701.02 4702.39 4703.82 4707.95 4712.18 4712.33 4716.58 4718.13 4719.54 4723.04 4723.26 4728.24 4782.73 4784.75 4806.96 4834.12 4834.48 4837.63 4844.91 4867.08 4872.19 4884.34 4888.11 4953.86 5324.14 5616.32
0.632146
0.661680
0.662624
0.566711
-1413.395163
-1413.365630
-1413.364685
-1413.460599
3.216971D-04
MUNgauss
RevisionA2.0
retrievium
15-Dec-2020
DUDE CCc1ccc2c(c1)c(=O)cc(o2)C(=O)NC[C@@H](c3ccc(cc3)C(C)C)[NH+]4CCCCC4 C28293021
RHF
6-31G(d)
(6D,10F)
C1
447.264768
|X|Y|Z|
123.731887 74.456932 30.222823
65.299111
26
|36.858105|
|12.423810|36.858105|
|7.502143|12.580577|36.858105|
|5.744155|7.516502|13.584502|36.858105|
|4.191842|4.998949|7.841628|13.849733|36.858105|
|3.750055|4.430384|6.838075|8.011788|13.728883|36.858105|
|4.105334|4.989814|7.865380|6.894442|7.897925|13.777679|36.858105|
|5.560036|7.545563|13.829881|8.003501|6.868224|7.957514|13.627629|36.858105|
|3.288914|3.788219|5.044504|4.491719|5.064784|7.688081|12.888081|7.603498|36.858105|
|3.193709|3.628626|4.482287|3.800429|3.994504|5.317037|8.062445|6.627185|15.932914|73.516695|
|2.712792|3.034715|3.892792|3.800599|4.586913|6.881980|7.701208|5.037433|12.913315|14.446916|36.858105|
|2.645707|2.948106|3.830861|4.041148|5.315763|8.150653|6.926759|4.593894|7.835385|9.619083|14.380912|36.858105|
|2.977598|3.363538|4.590363|5.284281|8.111887|13.958157|7.935416|5.205437|6.700227|8.385885|8.056013|14.171178|73.516695|
|2.212323|2.411333|2.978613|3.187347|4.038042|5.209484|4.489075|3.379224|4.972700|7.037596|7.713294|12.712424|14.250221|36.858105|
|2.001163|2.162165|2.598548|2.703803|3.263234|4.069112|3.780576|2.962435|4.422567|6.660795|6.721688|8.058703|9.701283|15.849424|73.516695|
|2.128333|2.302832|2.817341|3.137876|4.041878|4.781446|3.875214|3.048436|3.930804|5.710957|5.232177|7.879981|12.909285|14.107957|15.150330|53.358707|
|1.838399|1.965259|2.327301|2.560020|3.137885|3.517920|3.002766|2.479010|3.081348|4.696431|3.907429|5.066796|8.345535|7.898079|12.477874|18.020921|36.858105|
|1.745811|1.827491|2.133394|2.314430|2.767241|3.077523|2.706662|2.273228|2.813078|4.381184|3.503367|4.276916|6.961923|6.125913|10.834485|10.627315|12.343824|36.858105|
|1.770916|1.851560|2.164718|2.306804|2.739307|3.130564|2.823669|2.349491|3.032097|4.744693|3.882968|4.614917|7.065278|6.800006|13.460284|9.854268|8.967016|17.661982|0.500000|
|1.818462|1.873886|2.183128|2.404155|2.875842|3.102007|2.684189|2.284635|2.699326|4.198545|3.228731|3.932456|6.850970|4.996931|8.171851|8.699631|7.488154|12.575693|0.246963|36.858105|
|1.916492|1.943684|2.262657|2.463722|2.915151|3.169612|2.791272|2.382777|2.820058|4.408180|3.327104|3.933944|6.814063|4.658452|7.682516|7.206467|5.305822|7.569842|0.203913|13.749156|36.858105|
|1.946492|1.937091|2.226864|2.441637|2.834195|2.965124|2.616615|2.295342|2.570404|4.061380|2.893970|3.338824|6.065561|3.664497|5.978957|5.590669|4.008929|5.016455|0.132944|7.906421|13.732306|36.858105|
|1.870681|1.860965|2.117830|2.360941|2.721118|2.741896|2.390645|2.133976|2.297629|3.642178|2.539118|2.938615|5.518226|3.196420|5.169541|5.051024|3.720056|4.397095|0.110038|6.760820|7.870133|13.722958|36.858105|
|1.780317|1.800910|2.054531|2.311694|2.694605|2.703677|2.326106|2.065130|2.234440|3.525649|2.499743|2.946375|5.554688|3.312115|5.328201|5.522560|4.308676|5.002675|0.116156|7.894222|6.905421|7.999454|13.649050|36.858105|
|1.758554|1.807538|2.084235|2.332897|2.767306|2.858715|2.447801|2.129490|2.393456|3.746201|2.763770|3.332859|6.118299|3.991848|6.426285|7.067121|6.066515|7.507856|0.154800|13.664637|7.983480|6.916932|7.876955|13.797385|36.858105|
|1.842085|1.799322|2.007786|2.230783|2.493647|2.448493|2.169257|1.989335|2.060402|3.312858|2.208301|2.488475|4.724584|2.606280|4.253894|3.982641|2.888043|3.254109|0.083968|4.389921|4.992108|7.525439|12.517990|7.479380|4.987272|36.858105|
|1.980185|1.926633|2.142699|2.432486|2.700181|2.552710|2.229550|2.072713|2.061664|3.300876|2.168008|2.452708|4.816203|2.501157|4.009257|3.842612|2.718346|2.895696|0.074457|3.725944|4.008635|5.318338|7.530302|6.066950|4.311348|12.409420|36.858105|
|1.608304|1.573976|1.730743|1.899854|2.091988|2.060041|1.854541|1.716627|1.782165|2.902734|1.907754|2.119382|3.956303|2.244705|3.745070|3.404966|2.553349|2.891550|0.074439|3.724881|4.004154|5.306119|7.527775|6.072918|4.309051|12.410096|7.514158|36.858105|
|1.531017|1.595378|1.824399|1.959482|2.277670|2.477965|2.234161|1.927677|2.326354|3.721754|2.801330|3.239352|5.336857|4.277991|8.027307|6.802594|7.425243|12.423749|0.253879|7.667350|5.395583|4.059761|3.763748|4.360886|6.154422|2.913957|2.572654|2.738845|53.358707|
|1.497129|1.556157|1.771047|1.919320|2.224597|2.370746|2.118861|1.847209|2.165726|3.466215|2.554934|2.963677|5.045984|3.771915|6.778551|6.198804|6.585836|9.223843|0.183056|7.489160|5.084394|4.049420|3.975646|4.893739|7.149533|3.069986|2.713704|2.937379|25.717176|0.500000|
|1.455569|1.498373|1.695179|1.797158|2.052585|2.230240|2.055262|1.795274|2.159887|3.515215|2.558506|2.851940|4.672463|3.578198|6.871114|5.287028|4.923930|7.638035|0.206837|6.312571|5.318286|4.102568|3.675939|3.979841|5.044783|2.903723|2.481489|2.792220|17.158932|0.259131|36.858105|
|1.305725|1.341215|1.497426|1.581032|1.777879|1.903702|1.771150|1.573532|1.851270|3.054084|2.142564|2.343528|3.895416|2.832086|5.402680|4.145534|3.758841|4.938511|0.131535|4.387691|3.835111|3.244925|3.060319|3.331617|3.971655|2.543187|2.200315|2.548891|10.332850|0.198765|12.514986|36.858105|
|1.248933|1.293051|1.440177|1.512565|1.694652|1.821269|1.706880|1.518438|1.797668|2.982761|2.083633|2.257228|3.716900|2.734020|5.325103|3.938095|3.594380|4.318570|0.116948|3.607272|3.143067|2.677549|2.543279|2.778992|3.304879|2.157445|1.923774|2.145349|8.753346|0.163726|7.567537|12.477913|36.858105|
|1.298357|1.357063|1.521039|1.609900|1.820464|1.956063|1.811756|1.600958|1.897924|3.117627|2.219532|2.448116|4.044070|3.031618|5.859941|4.488976|4.333118|4.872836|0.125018|3.833089|3.171070|2.671733|2.575697|2.904337|3.576967|2.163257|1.966900|2.120778|10.352156|0.198103|6.554261|7.630158|12.480067|36.858105|
|1.446126|1.521064|1.730210|1.840977|2.120281|2.316291|2.119226|1.836363|2.233520|3.610151|2.689663|3.044523|4.936324|4.002174|7.866672|6.060064|6.483096|7.406408|0.183586|4.943767|3.879662|3.102215|2.921567|3.317457|4.320352|2.379626|2.166116|2.261936|17.203284|0.258799|7.692181|6.509933|7.507012|12.484104|36.858105|
|17.560302|8.788921|5.481557|4.467403|3.431412|3.111765|3.380637|4.378677|2.826487|4.974147|2.374554|2.309759|4.543487|1.969716|3.204327|2.588078|1.666483|1.588103|0.044693|1.649177|1.730907|1.761038|1.702614|1.625465|1.602764|1.688865|1.813065|1.492159|1.916994|0.038341|1.344310|1.215468|1.166065|1.209514|1.336910|0.500000|
|17.548115|8.753231|6.786254|6.111899|4.438629|3.782378|3.905826|4.935235|3.103443|5.222430|2.637839|2.639936|5.389812|2.229719|3.556336|2.969048|1.885198|1.795166|0.050208|1.895630|2.002271|2.061109|1.999791|1.894767|1.850304|1.988980|2.173435|1.723094|2.137483|0.042888|1.490967|1.335931|1.270503|1.321218|1.471644|0.301485|0.500000|
|17.558349|8.768987|6.791466|5.108349|3.996690|3.774149|4.294342|5.798489|3.527753|6.208657|2.862163|2.736430|5.365866|2.273767|3.679537|2.936808|1.859766|1.784139|0.050739|1.858437|1.983352|2.012493|1.907249|1.796479|1.776806|1.873565|1.987473|1.631077|2.123724|0.042155|1.494190|1.335519|1.274169|1.317275|1.469461|0.301261|0.301632|0.500000|
|8.847041|17.543480|8.920083|7.055263|4.709912|3.992789|4.228922|5.729880|3.286981|5.550249|2.736308|2.714367|5.549134|2.266773|3.613269|2.995723|1.896745|1.752175|0.048870|1.796544|1.842229|1.840281|1.791858|1.751155|1.754223|1.739817|1.880654|1.531576|2.096511|0.041985|1.439952|1.296442|1.253280|1.320732|1.474001|0.213339|0.210241|0.172975|0.500000|
|8.852358|17.563941|8.931550|5.633081|4.197397|3.985472|4.732774|7.210792|3.800630|6.769685|2.987995|2.819941|5.526112|2.313658|3.742928|2.964150|1.871768|1.742774|0.049378|1.765972|1.828691|1.806897|1.725977|1.674214|1.692561|1.662656|1.758335|1.467219|2.084438|0.041318|1.443426|1.296548|1.257162|1.317203|1.472282|0.213149|0.172880|0.210961|0.304329|0.500000|
|5.719457|6.993780|8.884512|17.706796|9.005681|5.686695|4.962338|5.677282|3.582904|5.576664|3.147509|3.366511|7.590877|2.788001|4.261772|3.829187|2.357526|2.144867|0.058765|2.250056|2.293047|2.309462|2.279815|2.240448|2.228001|2.193895|2.441225|1.879778|2.506309|0.050590|1.692446|1.502850|1.436461|1.527819|1.729642|0.127925|0.182292|0.132844|0.209366|0.142666|0.500000|
|3.579592|4.074175|5.590946|8.893702|17.738437|8.922663|5.637250|4.951232|4.130344|5.947304|4.021236|4.884042|13.236168|4.007226|5.702509|5.837098|3.353105|2.919829|0.078323|3.090260|3.067629|3.008034|2.966075|2.994103|3.057664|2.704787|2.992832|2.252936|3.261188|0.065867|2.131439|1.846114|1.751616|1.895454|2.210524|0.084023|0.107991|0.094211|0.111296|0.096535|0.215590|0.500000|
|5.350558|6.934092|8.908749|5.654842|4.951476|5.681495|8.984384|17.733982|7.115193|13.194580|4.619483|3.995004|7.499812|3.041389|4.896177|3.690746|2.255302|2.094414|0.060657|2.088469|2.186466|2.104835|1.949677|1.881145|1.939715|1.828074|1.886290|1.594860|2.450600|0.047766|1.694730|1.495405|1.449393|1.518408|1.728172|0.122092|0.124924|0.163157|0.144686|0.215663|0.124107|0.107531|0.500000|
|2.402094|2.643478|3.241873|3.137879|3.647917|4.963000|5.506337|4.066520|8.627205|12.814000|17.786289|9.158467|10.195510|7.115559|13.251809|6.477096|3.789054|3.488513|0.110909|3.117798|3.209552|2.753312|2.399076|2.364569|2.634908|2.085235|2.016649|1.826686|3.874625|0.070988|2.637315|2.210256|2.171660|2.296315|2.782292|0.059411|0.064679|0.070652|0.066761|0.073353|0.074352|0.091611|0.108804|0.500000|
|2.286279|2.481821|3.079602|3.560557|4.792055|5.466261|4.129073|3.253976|3.931633|5.641408|4.925400|7.480025|15.294570|9.361054|10.873717|26.086496|8.966102|6.173917|0.154447|5.939247|5.066214|4.186772|3.912740|4.301008|5.281175|3.108428|3.093222|2.607057|5.802932|0.113399|3.417614|2.754922|2.594120|2.926980|3.766891|0.056339|0.065830|0.063795|0.066244|0.064218|0.088761|0.148425|0.078634|0.118794|0.500000|
|1.792528|1.915779|2.251536|2.516203|3.072169|3.303612|2.784213|2.346500|2.771763|4.254550|3.363494|4.278769|7.579410|5.820724|9.062896|12.598619|17.603778|8.722387|0.174193|6.820370|4.738318|3.817910|3.763246|4.619883|6.629810|2.943198|2.823695|2.626815|8.986522|0.186498|4.416816|3.566184|3.412782|4.202182|5.850215|0.045300|0.051408|0.049893|0.051933|0.050403|0.065421|0.093783|0.059062|0.089173|0.228532|0.500000|
|1.747498|1.880920|2.210444|2.389589|2.875283|3.255152|2.864903|2.377187|3.014940|4.661614|3.854047|4.777827|7.515357|7.425276|13.525013|12.702550|17.677623|8.767233|0.214961|5.482414|4.257855|3.331562|3.094549|3.497227|4.618923|2.491513|2.356164|2.248450|9.334690|0.162337|4.664417|3.700347|3.755694|4.710422|7.400677|0.044247|0.049311|0.049118|0.050488|0.050297|0.061061|0.083651|0.060808|0.107384|0.184849|0.301537|0.500000|
|1.938346|1.966459|2.293212|2.446263|2.874174|3.222896|2.916593|2.465642|3.043260|4.782329|3.661793|4.212939|6.917700|4.995769|8.607487|7.030863|4.995909|7.015234|0.225942|8.909198|17.701014|8.938705|5.626755|4.967705|5.655716|4.085995|3.391478|3.385767|6.891430|0.125158|5.252254|3.747353|3.127928|3.100258|3.811334|0.048575|0.055687|0.056320|0.051289|0.051810|0.062474|0.081757|0.063454|0.100321|0.131549|0.118062|0.116775|0.500000|
|1.993477|1.954149|2.228574|2.408079|2.741120|2.871861|2.593473|2.302973|2.557026|4.088941|2.821773|3.156264|5.696999|3.335488|5.517526|4.845666|3.391951|4.102986|0.114240|5.646383|8.956198|17.720274|8.922641|5.666696|4.975165|6.990740|5.012581|4.994054|4.664191|0.093450|3.571439|2.905283|2.430666|2.388365|2.726168|0.050113|0.058654|0.057856|0.051183|0.050690|0.063217|0.079211|0.059126|0.074831|0.100528|0.088917|0.080904|0.217434|0.500000|
|1.705340|1.723548|1.945015|2.197590|2.526245|2.481244|2.142078|1.930249|2.039531|3.240220|2.246254|2.618050|4.991122|2.890910|4.673177|4.769118|3.729720|4.091447|0.096259|5.641227|4.969974|5.665696|8.880593|17.728965|8.987791|6.918109|6.300572|6.309461|5.121587|0.119643|3.429627|3.019118|2.570813|2.704834|2.999770|0.043517|0.050594|0.047424|0.046980|0.044451|0.060048|0.078645|0.048923|0.058998|0.104300|0.114749|0.086604|0.107792|0.124176|0.500000|
|1.673643|1.735343|1.991658|2.232641|2.637367|2.703110|2.316853|2.026166|2.263244|3.555146|2.606606|3.134804|5.763259|3.780988|6.136197|6.804319|6.299481|6.899776|0.139322|8.834189|5.645661|4.970964|5.634420|8.998297|17.659640|4.084906|3.737239|3.728427|8.599052|0.224803|4.785188|3.969611|3.421268|3.881762|4.655070|0.042576|0.048760|0.046643|0.047163|0.045274|0.059592|0.081462|0.051352|0.069275|0.140782|0.217037|0.135728|0.123737|0.107835|0.219525|0.500000|
|1.893305|1.826790|2.029958|2.226405|2.461084|2.436905|2.192513|2.021251|2.092709|3.386963|2.223908|2.466704|4.640046|2.543198|4.181808|3.778203|2.693714|3.048834|0.081078|3.998470|4.836236|7.462099|9.026991|5.603869|4.206440|17.547922|8.946450|8.946316|3.699102|0.077731|2.768083|2.419121|2.059161|2.039907|2.242503|0.048188|0.056766|0.054024|0.048671|0.046955|0.060520|0.072766|0.051884|0.058482|0.081128|0.074601|0.065323|0.115325|0.230774|0.139975|0.096677|0.500000|
|1.893508|1.866211|2.075001|2.375748|2.650773|2.485171|2.152586|1.998640|1.986976|3.175282|2.099358|2.394082|4.725054|2.469118|3.949013|3.868105|2.782529|2.910099|0.073345|3.706141|3.756134|4.671059|6.716890|6.485242|4.538143|8.729605|17.547141|6.789986|3.562866|0.078116|2.474804|2.216555|1.950104|2.019065|2.214939|0.048334|0.057549|0.052297|0.051094|0.047368|0.066710|0.083012|0.050429|0.054266|0.087125|0.082370|0.066873|0.087682|0.116921|0.212970|0.113277|0.173618|0.500000|
|1.924436|1.848508|2.020696|2.269541|2.457590|2.310774|2.053759|1.941654|1.900100|3.076885|1.970520|2.189912|4.271611|2.208013|3.579125|3.324673|2.354943|2.495813|0.065087|3.096471|3.339326|4.281982|5.495303|4.586650|3.483883|8.803559|17.564005|6.884499|3.075246|0.065857|2.208446|1.992586|1.755464|1.781645|1.935970|0.049364|0.058878|0.053604|0.050259|0.046914|0.063933|0.074626|0.049471|0.051147|0.073585|0.067596|0.057728|0.081195|0.118011|0.134067|0.086261|0.215862|0.302176|0.500000|
|2.229967|2.163376|2.435789|2.809959|3.148938|2.931488|2.520901|2.338225|2.289654|3.629211|2.389617|2.724650|5.479338|2.717319|4.278646|4.162450|2.844163|2.970931|0.077079|3.795372|4.153658|5.421080|6.899202|5.574691|4.231607|8.747867|17.560854|5.466941|3.490633|0.074018|2.444293|2.137100|1.887784|1.943950|2.172149|0.056060|0.068739|0.062146|0.058399|0.054262|0.078245|0.097849|0.058429|0.060865|0.095010|0.081345|0.068123|0.098808|0.144286|0.151132|0.101456|0.213170|0.301314|0.301496|0.500000|
|1.550575|1.530456|1.682900|1.857935|2.052193|2.010041|1.798605|1.663560|1.724686|2.803776|1.852182|2.070663|3.879789|2.212599|3.686100|3.407132|2.599481|2.905361|0.073319|3.704489|3.751761|4.661730|6.713634|6.491319|4.534542|8.729115|6.790371|17.546901|3.812433|0.085414|2.797661|2.592669|2.193277|2.194231|2.322020|0.040044|0.046088|0.043386|0.041637|0.039649|0.051286|0.061976|0.042854|0.049253|0.072686|0.075866|0.063563|0.087538|0.116590|0.213386|0.112928|0.173610|0.200461|0.168932|0.138955|0.500000|
|1.532826|1.502881|1.651740|1.793118|1.973675|1.974118|1.795390|1.655703|1.749933|2.864924|1.886651|2.080846|3.813497|2.228686|3.776036|3.345687|2.544641|2.963176|0.077042|3.793213|4.144746|5.398205|6.894731|5.582233|4.227712|8.746228|5.466358|17.558987|3.901348|0.084959|3.026877|2.782520|2.292358|2.219751|2.345357|0.039569|0.045253|0.043424|0.040465|0.039174|0.048906|0.058397|0.043000|0.050706|0.069839|0.071747|0.062675|0.098487|0.143288|0.151401|0.101065|0.213111|0.138946|0.140729|0.122330|0.301295|0.500000|
|1.575856|1.528507|1.662287|1.816403|1.969989|1.924000|1.747647|1.637982|1.673145|2.744595|1.767618|1.941159|3.633254|2.024253|3.385960|3.026800|2.244366|2.493151|0.065076|3.095876|3.336787|4.275676|5.494329|4.589132|3.482621|8.803664|6.883737|17.564578|3.226441|0.069917|2.421005|2.242869|1.920509|1.894625|2.004063|0.040833|0.047038|0.044351|0.041398|0.039568|0.050302|0.058608|0.042445|0.047007|0.064500|0.063973|0.055627|0.081095|0.117701|0.134171|0.086118|0.215873|0.168887|0.206988|0.140732|0.302223|0.301550|0.500000|
|1.475608|1.521371|1.723915|1.807672|2.060005|2.275066|2.127131|1.848009|2.280968|3.733966|2.736668|2.995451|4.768140|3.785615|7.631436|5.299340|4.741392|7.050569|0.228101|5.513566|5.035422|3.838965|3.321849|3.461539|4.252645|2.673357|2.309250|2.533225|12.437306|0.182422|17.606486|8.800814|6.846632|5.829394|7.090004|0.037827|0.041731|0.042310|0.040391|0.040928|0.046934|0.058628|0.048759|0.080080|0.093267|0.112878|0.129734|0.150649|0.095966|0.083131|0.110851|0.072303|0.063252|0.057536|0.064054|0.069467|0.075884|0.061940|0.500000|
|1.501903|1.533311|1.734766|1.847103|2.110028|2.275964|2.086465|1.827774|2.169542|3.520882|2.543457|2.847288|4.744063|3.488755|6.472930|5.208318|4.620254|7.290261|0.193939|7.448993|6.647954|5.086076|4.444712|4.689325|5.809665|3.402287|2.801523|3.263959|12.355986|0.223599|17.680433|8.789974|5.498470|4.903160|5.618368|0.038456|0.042975|0.042913|0.040855|0.040821|0.048432|0.061092|0.047772|0.071853|0.095970|0.117194|0.115537|0.174532|0.120212|0.108477|0.142143|0.090043|0.076732|0.068661|0.075942|0.089583|0.100387|0.077088|0.301335|0.500000|
|1.265151|1.291486|1.433531|1.503520|1.676191|1.793411|1.685533|1.507600|1.767373|2.941088|2.025516|2.181788|3.624040|2.579641|4.930724|3.693655|3.208926|4.133876|0.114816|3.849025|3.579736|3.111615|2.901837|3.048161|3.476979|2.464690|2.113503|2.498237|7.568979|0.145389|8.992178|17.574829|8.785969|5.522683|4.883341|0.032794|0.035918|0.036075|0.034598|0.034750|0.039737|0.048043|0.040017|0.058288|0.068854|0.084148|0.087577|0.099269|0.079365|0.076968|0.094055|0.066131|0.058494|0.053707|0.056846|0.069602|0.076982|0.061603|0.214043|0.213931|0.500000|
|1.283628|1.315949|1.465001|1.557616|1.749174|1.848339|1.706536|1.525054|1.759555|2.895607|2.014616|2.219928|3.763003|2.648222|4.917039|3.967347|3.594717|4.584944|0.116059|4.335208|3.712920|3.249131|3.189023|3.571844|4.209181|2.663300|2.299914|2.732098|9.286511|0.209196|8.868225|17.514784|8.813619|6.802760|5.684503|0.033238|0.036645|0.036316|0.035491|0.035207|0.041409|0.050897|0.040119|0.056986|0.074748|0.098672|0.096222|0.096947|0.079871|0.091739|0.119852|0.069186|0.065142|0.057785|0.061211|0.078721|0.083017|0.066300|0.173221|0.214139|0.304003|0.500000|
|1.249750|1.294910|1.441809|1.501590|1.677454|1.820382|1.725118|1.532283|1.841188|3.075676|2.143630|2.287828|3.706531|2.767500|5.536203|3.863513|3.439768|4.094565|0.117168|3.369238|3.028706|2.564914|2.387604|2.550357|2.999781|2.037962|1.822465|2.005829|7.645276|0.135084|6.786784|8.849718|17.530774|8.844493|6.717384|0.032419|0.035152|0.035552|0.034736|0.035128|0.039427|0.047717|0.040853|0.062990|0.070037|0.088215|0.101877|0.086309|0.065670|0.065118|0.084545|0.054721|0.050867|0.046386|0.050078|0.056286|0.059485|0.050246|0.200641|0.139364|0.214843|0.173367|0.500000|
|1.168436|1.206875|1.334168|1.398937|1.554066|1.655466|1.557659|1.399239|1.631684|2.724481|1.864254|2.003934|3.335004|2.372793|4.560540|3.410837|3.034084|3.511802|0.094608|3.069018|2.722374|2.390331|2.308580|2.514824|2.906179|2.000339|1.794323|2.021043|6.595685|0.131401|5.510264|8.828460|17.589583|8.846108|5.489815|0.030433|0.033020|0.033049|0.032595|0.032632|0.037106|0.044629|0.037212|0.053772|0.063500|0.081863|0.087593|0.074784|0.060874|0.065854|0.084143|0.053037|0.050692|0.045876|0.048621|0.057693|0.060023|0.050689|0.139710|0.123214|0.208791|0.214830|0.303459|0.500000|
|1.253737|1.316152|1.469748|1.546973|1.738885|1.870545|1.747055|1.549835|1.838912|3.040826|2.140991|2.332230|3.836291|2.852031|5.565589|4.132590|3.864401|4.068351|0.107540|3.240752|2.751012|2.351219|2.268221|2.527150|3.041402|1.938038|1.786851|1.896879|7.582918|0.144948|4.913440|5.522806|8.787461|17.574992|8.990618|0.032536|0.035289|0.035285|0.035646|0.035651|0.040783|0.050025|0.041016|0.061932|0.075083|0.104166|0.121252|0.075670|0.059189|0.066089|0.091473|0.051068|0.050940|0.045290|0.049310|0.054408|0.054778|0.047597|0.130594|0.108007|0.123205|0.139029|0.214712|0.209285|0.500000|
|1.275311|1.331002|1.487457|1.585767|1.790809|1.897649|1.743778|1.550491|1.800745|2.951156|2.080749|2.311980|3.901625|2.817396|5.273025|4.280972|4.119321|4.519801|0.111049|3.762491|3.066156|2.642839|2.621234|3.028610|3.715651|2.212060|2.020790|2.196551|9.278261|0.207768|5.697371|6.809045|8.836043|17.511765|8.880540|0.033049|0.036201|0.035786|0.036155|0.035755|0.042098|0.052277|0.040704|0.058965|0.079392|0.117368|0.119862|0.081075|0.065126|0.079940|0.116317|0.057222|0.058328|0.050806|0.054994|0.064122|0.063570|0.054372|0.133324|0.127455|0.139177|0.198625|0.173541|0.215971|0.304101|0.500000|
|1.478325|1.567939|1.790303|1.919808|2.225892|2.420084|2.188333|1.891744|2.282837|3.661053|2.747377|3.162678|5.196620|4.178141|7.936754|6.580591|7.427533|6.860190|0.161558|4.698351|3.628278|2.953663|2.839682|3.287291|4.303118|2.326033|2.163058|2.196085|12.319379|0.224158|5.608190|4.903937|5.500800|8.873811|17.686315|0.037933|0.041810|0.041476|0.042423|0.042088|0.050162|0.064989|0.049167|0.077871|0.113898|0.199011|0.255905|0.097328|0.071896|0.083881|0.134888|0.060424|0.062121|0.053592|0.060609|0.063173|0.062242|0.054246|0.144462|0.126519|0.107848|0.128237|0.138509|0.123754|0.215313|0.218267|0.500000|
|1.469385|1.549200|1.766002|1.858077|2.135969|2.375688|2.205936|1.898728|2.376409|3.859915|2.910681|3.236269|5.072051|4.324271|9.124682|6.115977|6.122755|6.897837|0.198826|4.545505|3.776363|2.990364|2.739856|3.005479|3.800973|2.251763|2.052856|2.119941|12.401913|0.181930|7.002047|5.709732|6.695600|8.742834|17.606202|0.037699|0.041285|0.041685|0.041472|0.041887|0.048103|0.060975|0.049935|0.085748|0.102960|0.142252|0.207706|0.107946|0.074411|0.074978|0.108982|0.059879|0.057610|0.051247|0.057729|0.059611|0.061154|0.052599|0.213419|0.144128|0.128034|0.131696|0.194757|0.137754|0.214345|0.172971|0.301486|0.500000|
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