Version2.4
2021-06-07T00:05:18Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
13-Oct-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)OC)CCN4CCOCC4)[O-] C22276100
RHF
6-31G(d)
(6D,7F)
CCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)OC)CCN4CCOCC4)[O-]
C01[X(C28H33N2O6)]
201
C1
606
CCCOc1ccc(cc1C)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(cc1)OC)CCN1CCOCC1
CCCOc1ccc(cc1C)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(cc1)OC)CCN1CCOCC1
CCCOc1ccc(cc1C)C(=O)C2=C([O-])C(=O)N(CCN3CCOCC3)[C@H]2c4ccc(OC)cc4
InChIKey=ISOGYUXUIKRQJV-VWLOTQADSA-M
InChI=1S/C28H34N2O6/c1-4-15-36-23-10-7-21(18-19(23)2)26(31)24-25(20-5-8-22(34-3)9-6-20)30(28(33)27(24)32)12-11-29-13-16-35-17-14-29/h5-10,18,25,32H,4,11-17H2,1-3H3/p-1/t25-/m0/s1
InChI=1/C28H34N2O6/c1-4-15-36-23-10-7-21(18-19(23)2)26(31)24-25(20-5-8-22(34-3)9-6-20)30(28(33)27(24)32)12-11-29-13-16-35-17-14-29/h5-10,18,25,32H,4,11-17H2,1-3H3/p-1/t25-/m0/s1/fC28H33N2O6/h32h/q-1
CCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)OC)CCN4CCOCC4)[O-]
C01[X(C28H33N2O6)]
201
C01
606
CCCOc1ccc(cc1C)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(cc1)OC)CCN1CCOCC1
CCCO[C]1[CH][CH][C]([CH][C]1C)[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][C]([CH][CH]1)OC)CCN1CCOCC1)=O
CCCO[C]1[CH][CH][C]([CH][C]1C)C(=O)[C]2[C@H]([C]3[CH][CH][C]([CH][CH]3)OC)N(CCN4CCOCC4)C(=O)C2=O
InChIKey=KYSFJIMBOSTQOS-VWLOTQADSA-N
InChI=1S/C28H33N2O6/c1-4-15-36-23-10-7-21(18-19(23)2)26(31)24-25(20-5-8-22(34-3)9-6-20)30(28(33)27(24)32)12-11-29-13-16-35-17-14-29/h5-10,18,25H,4,11-17H2,1-3H3/t25-/m0/s1
InChI=1/C28H33N2O6/c1-4-15-36-23-10-7-21(18-19(23)2)26(31)24-25(20-5-8-22(34-3)9-6-20)30(28(33)27(24)32)12-11-29-13-16-35-17-14-29/h5-10,18,25H,4,11-17H2,1-3H3/t25-/m0/s1
3862.0972167154
-1637.6009307
1-A
23460.4516
132
474
606
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10.08146
3.6982 16.5718 -3.5896
17.3547
|XX|YY|ZZ|XY|XZ|YZ|
-271.6477 -302.0502 -204.1061 -2.5900 -17.4664 20.8917
|XX|YY|ZZ|XY|XZ|YZ|
-12.3798 -42.7822 55.1619 -2.5900 -17.4664 20.8917
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
219.0819 361.3093 46.8286 50.1950 16.3899 12.5893 -5.7037 39.5678 -72.0858 -22.0016
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-23869.7601 -7396.9411 -3980.4728 611.4815 -535.5398 -279.2514 368.3726 4.9286 236.1675 -5005.4643 -4215.4397 -1712.4650 209.4904 -108.3996 56.0795
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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|
12.3064 13.3532 17.0348 22.7250 24.1794 32.1152 40.9349 48.8465 58.5858 63.7679 73.3334 85.8840 90.2172 94.0374 96.0984 114.9431 138.2049 146.4829 151.0200 169.2092 175.9517 186.3235 201.5926 214.6715 235.7280 240.0104 254.5435 262.8733 269.6711 274.9149 303.1426 306.5429 309.7929 324.2818 331.3212 371.1368 377.4365 381.5877 403.5823 417.0531 430.4642 450.7122 467.1200 471.3140 492.1002 504.0896 517.1351 534.5216 536.4483 555.8280 583.4044 599.3949 602.7058 618.5407 641.0679 652.5918 696.1914 697.5165 721.1047 758.2741 802.6786 804.9692 820.2137 828.9811 838.0636 850.4601 857.5861 867.6988 888.1050 896.9394 913.7969 923.1635 926.4623 935.7583 945.0769 949.8811 970.8843 982.2722 984.3191 989.2496 997.3654 1036.2347 1070.3915 1079.1350 1092.8023 1094.7646 1104.7509 1110.3181 1112.7652 1115.8862 1137.0117 1144.6795 1151.8720 1173.4201 1181.2668 1190.0437 1198.2251 1202.2227 1205.9773 1238.7651 1245.2963 1255.6940 1265.5950 1267.6687 1271.9435 1277.3671 1292.0076 1294.7130 1298.3833 1304.5171 1305.7400 1309.7367 1325.8971 1337.7582 1347.1097 1355.1251 1369.3898 1380.3012 1393.5493 1408.5321 1409.3902 1414.9415 1430.6121 1433.8390 1439.8581 1446.8564 1458.1169 1467.8019 1469.0250 1485.2580 1488.2586 1502.2090 1506.0384 1529.9482 1545.0883 1559.1774 1564.5644 1564.6895 1571.9381 1581.2793 1588.1678 1589.3705 1594.1017 1600.1062 1629.5223 1631.7866 1635.1107 1638.5966 1638.8052 1639.0205 1645.2162 1648.1201 1650.5260 1650.5895 1655.2453 1662.3068 1664.1793 1666.2807 1673.3362 1688.1895 1694.4433 1778.5543 1779.9818 1805.2955 1817.1392 1819.8094 1940.1356 1955.4710 3114.8079 3131.4814 3165.8269 3179.1381 3184.8310 3189.0563 3193.6762 3197.4971 3199.2446 3202.2983 3216.8405 3218.1429 3236.9662 3241.6100 3246.7207 3251.2677 3257.8728 3262.8046 3266.9715 3267.5568 3268.6480 3273.4066 3277.4090 3278.8213 3292.6687 3305.0778 3351.9852 3372.5311 3379.1146 3380.8650 3384.2886 3393.9048 3397.7102
4.9009 5.4615 5.2318 3.4725 3.4255 4.0694 4.2876 4.8854 5.6898 4.2443 4.0477 2.2051 3.4594 4.8650 4.1886 4.9503 6.2009 3.1307 1.3929 2.3068 4.0093 5.2881 3.2080 3.0942 5.0225 4.1112 1.1777 3.0519 1.7695 1.4416 5.0518 3.3952 4.2716 4.6440 3.0854 7.0747 3.2222 4.7979 3.2418 4.7015 3.8477 4.6667 2.8885 2.5544 3.4105 4.7674 4.3667 3.0427 4.7814 5.1288 8.2011 3.4899 3.7140 5.5726 4.4727 4.0675 5.6493 2.7021 5.1268 3.5056 4.0431 4.7139 1.8478 1.0903 3.4049 3.6241 4.8852 4.3409 5.6448 3.1357 4.9505 1.2921 3.3168 2.0153 1.6036 1.9148 3.0948 3.7253 1.7993 1.1381 2.2790 1.4938 1.4524 1.3362 1.5063 1.7853 2.3299 2.7722 2.7814 2.8106 2.2518 2.8315 3.0623 1.4993 3.5765 3.6714 2.3067 2.1621 2.0831 2.5749 1.8879 2.0850 2.7412 2.7276 2.2607 3.1424 3.5182 1.2692 1.3723 1.6058 2.3722 2.6845 2.1426 1.7338 1.1458 4.2588 2.2407 2.2988 1.2080 4.2785 1.4304 3.2332 1.3847 1.3179 1.4671 1.0759 1.3788 1.3363 1.3672 1.3097 1.5116 1.5098 1.2706 2.6090 1.4009 1.8456 1.2557 1.3945 1.8472 1.5792 1.5023 2.2116 1.6397 4.0658 1.0471 1.2007 1.1386 1.1359 1.0874 1.0737 1.0413 1.1006 1.0488 1.0997 1.1006 1.1145 1.0567 1.1066 1.5570 1.4882 2.3986 7.0914 6.2959 11.0847 5.9860 5.5285 12.7526 11.8691 1.0738 1.0743 1.0836 1.0686 1.0542 1.0700 1.0698 1.0382 1.0340 1.0367 1.0628 1.1068 1.0603 1.1045 1.0915 1.1019 1.1067 1.1011 1.0983 1.0962 1.1059 1.0985 1.1028 1.0897 1.1030 1.1018 1.0891 1.0887 1.0892 1.0945 1.0915 1.0940 1.0943
0.0004 0.0006 0.0009 0.0011 0.0012 0.0025 0.0042 0.0069 0.0115 0.0102 0.0128 0.0096 0.0166 0.0253 0.0228 0.0385 0.0698 0.0396 0.0187 0.0389 0.0731 0.1082 0.0768 0.0840 0.1644 0.1395 0.0450 0.1243 0.0758 0.0642 0.2735 0.1880 0.2415 0.2877 0.1996 0.5741 0.2705 0.4116 0.3111 0.4818 0.4201 0.5585 0.3713 0.3343 0.4866 0.7137 0.6880 0.5122 0.8107 0.9336 1.6446 0.7387 0.7949 1.2562 1.0830 1.0206 1.6132 0.7746 1.5707 1.1876 1.5348 1.7997 0.7324 0.4415 1.4090 1.5444 2.1168 1.9256 2.6232 1.4863 2.4356 0.6488 1.6773 1.0397 0.8439 1.0179 1.7188 2.1177 1.0271 0.6562 1.3357 0.9450 0.9804 0.9168 1.0599 1.2607 1.6754 2.0136 2.0292 2.0620 1.7152 2.1859 2.3939 1.2163 2.9404 3.0635 1.9513 1.8412 1.7850 2.3280 1.7250 1.9370 2.5869 2.5825 2.1549 3.0209 3.4602 1.2535 1.3630 1.6100 2.3829 2.7132 2.2192 1.8281 1.2251 4.6079 2.4757 2.5805 1.3821 5.0012 1.6741 3.8138 1.6697 1.5963 1.7921 1.3270 1.7271 1.6963 1.7384 1.7022 1.9726 2.0073 1.6980 3.5981 1.9705 2.6436 1.8110 2.0115 2.6892 2.3265 2.2325 3.2916 2.4550 6.1333 1.6381 1.8837 1.7936 1.7969 1.7207 1.6995 1.6607 1.7614 1.6834 1.7653 1.7767 1.8144 1.7243 1.8103 2.5687 2.4990 4.0575 13.2166 11.7528 21.2848 11.6456 10.7872 28.2822 26.7406 6.1380 6.2067 6.3985 6.3633 6.3004 6.4114 6.4290 6.2542 6.2356 6.2638 6.4798 6.7538 6.5454 6.8382 6.7787 6.8630 6.9205 6.9068 6.9068 6.8960 6.9616 6.9348 6.9793 6.9025 7.0454 7.0913 7.2097 7.2958 7.3273 7.3711 7.3654 7.4248 7.4433
0.6843 0.6527 0.1105 0.1159 0.1162 0.0343 1.6938 0.2783 3.8846 2.1788 3.1711 2.5608 1.2990 0.1305 3.6878 1.3724 0.1562 1.7583 1.1803 0.7470 3.0454 1.7148 3.2041 1.6242 3.0610 3.1595 0.0633 0.8097 1.1997 1.5123 6.7851 0.9122 0.1185 0.4981 2.3587 4.0660 11.9634 2.5455 1.9329 0.3150 5.2633 8.3554 0.3450 2.9069 5.5773 2.9202 1.1298 2.6646 2.8837 2.2307 14.2529 22.2224 2.1334 45.5318 4.0211 19.8946 1.7792 15.0625 20.5405 5.1010 4.5322 16.1893 6.9784 2.0352 5.8851 64.7340 29.8201 7.1252 21.5600 18.0393 29.3646 0.1623 8.8444 13.7885 1.2848 51.1513 22.5487 12.1828 5.6955 4.6670 13.8787 6.6287 1.2536 3.0224 8.7211 23.1871 5.1059 2.2638 34.6478 1.4341 2.6146 11.7557 10.8201 1.8631 23.7653 17.9953 46.4456 10.3898 20.4207 21.8296 8.4159 32.4142 17.3325 97.1769 54.3848 94.2033 85.7418 2.4818 26.3028 2.7946 1.5093 30.6068 79.9812 29.0272 7.5236 59.7541 14.6456 178.3356 0.5733 415.3703 22.8283 368.2278 35.7503 25.6867 14.2317 0.0231 56.4339 23.2306 11.7237 6.8422 114.5734 58.8470 0.2567 687.6674 15.2306 71.6010 5.4965 40.0517 29.3801 23.4024 72.4635 16.9374 29.2694 447.1513 2.4300 28.1089 20.3643 7.0575 0.6523 2.3432 4.5492 1.2795 2.3060 9.1089 4.6631 3.9671 22.4164 0.5191 73.5387 17.1287 113.3082 27.9931 23.1812 312.7284 169.5845 57.7881 707.9928 596.2016 39.0723 69.0347 57.3266 22.9917 15.6493 97.6901 44.9951 62.8748 57.7107 52.9671 22.7675 26.4676 41.4674 0.1902 35.3796 35.5351 59.3468 64.5857 11.1719 77.3727 116.4673 83.6618 33.3585 8.0696 76.1163 64.4074 17.2125 18.2051 10.2919 19.4230 9.9226 21.5671 14.3400
0.9854 0.6207 0.4366 1.1467 0.7443 2.8073 2.8980 2.8455 2.5541 1.5252 1.6267 0.4836 0.9739 0.2276 0.4306 0.2610 0.3639 1.8043 0.3029 1.0650 0.8294 1.4330 0.2963 2.6812 1.9983 1.2962 0.2539 0.5660 0.2962 0.6119 2.9882 0.7172 1.2695 0.4471 2.1225 4.7698 0.3840 1.3771 1.8471 1.5121 0.8859 1.8559 0.2954 0.6609 0.9650 0.5359 0.9655 2.0791 3.2331 3.1515 0.5932 1.4293 3.3309 1.9161 0.5916 5.1806 4.1422 1.8262 8.0545 0.5826 0.9331 2.5884 1.1445 0.1974 1.9939 12.9150 5.5309 3.5139 7.1324 30.0846 1.7882 2.7865 7.6821 2.2626 3.9358 1.0438 1.1879 0.3715 15.8832 0.2449 0.5046 2.7128 1.5764 1.1318 1.5365 6.6027 1.9381 0.6172 5.6618 8.4344 8.3991 2.2172 4.5266 1.2913 7.0123 4.4205 0.4475 1.4887 1.6101 6.2413 1.5440 5.5687 5.1737 6.3253 6.5228 7.0979 5.9626 4.8839 11.4757 2.3337 6.5339 6.6582 2.8669 1.7604 10.1238 5.0497 4.7393 51.2420 0.2313 15.8934 2.9062 10.8457 1.6129 1.9653 5.5723 23.9632 5.1877 18.3745 1.3458 10.2901 9.5560 6.2689 2.6169 23.1067 0.7437 6.7654 1.1101 0.8599 17.8231 6.3579 1.3681 1.6619 8.8721 9.4554 18.4792 6.5699 17.2466 11.8301 20.6983 28.2886 21.6220 4.7958 25.1254 1.6251 0.2748 2.3888 12.6544 10.1171 9.8099 2.7410 2.0682 10.8564 5.7398 79.1009 72.0914 39.6434 66.1539 42.4067 32.9466 88.5795 36.9391 13.3301 26.9081 115.5647 29.7903 134.9720 100.7032 135.9571 86.4197 66.4851 51.0888 70.8857 34.8953 83.8357 41.3948 115.9204 106.8454 71.6237 6.8029 86.9608 57.8275 144.9439 13.8014 145.4879 33.9268 37.8265 26.0361 108.4726 36.7978 113.2519 90.5922
0.6859 0.7487 0.7394 0.7442 0.6722 0.7435 0.7379 0.7147 0.7500 0.7352 0.7381 0.7415 0.6244 0.7489 0.6842 0.7495 0.5940 0.7156 0.7235 0.6652 0.7405 0.1818 0.3463 0.7326 0.6142 0.2096 0.7494 0.2165 0.4532 0.7044 0.1360 0.5117 0.0388 0.7123 0.2196 0.4039 0.7487 0.3983 0.6037 0.7384 0.7116 0.5080 0.1564 0.0753 0.6984 0.6381 0.7444 0.7088 0.5021 0.3232 0.4322 0.2289 0.3563 0.4850 0.7079 0.4478 0.7499 0.7253 0.1598 0.6231 0.4423 0.1978 0.7495 0.5710 0.2460 0.0261 0.5261 0.7214 0.1726 0.0848 0.5801 0.7103 0.2193 0.7432 0.6410 0.3463 0.2428 0.7442 0.2818 0.4990 0.3540 0.5190 0.6486 0.7282 0.3493 0.4421 0.4271 0.6197 0.6971 0.5488 0.5398 0.7116 0.1350 0.7434 0.5633 0.3182 0.4210 0.2060 0.2974 0.2609 0.7461 0.6934 0.2020 0.0687 0.7498 0.7479 0.6198 0.7492 0.0920 0.7450 0.0675 0.1369 0.4033 0.6451 0.7478 0.2513 0.3721 0.2961 0.7497 0.2417 0.7319 0.1217 0.7003 0.7022 0.5322 0.7433 0.7444 0.7500 0.3582 0.7482 0.6133 0.7499 0.7122 0.4343 0.5028 0.7359 0.7249 0.4744 0.3598 0.6910 0.7484 0.3948 0.3076 0.3732 0.7422 0.7116 0.5449 0.7480 0.7499 0.6808 0.7477 0.7406 0.7495 0.7264 0.4645 0.4021 0.6068 0.7495 0.5111 0.7484 0.3223 0.7195 0.6236 0.4669 0.5887 0.4911 0.2733 0.2894 0.3217 0.2413 0.2014 0.6890 0.1591 0.1455 0.1385 0.0102 0.0246 0.0303 0.1598 0.7302 0.1190 0.7499 0.3712 0.7270 0.7428 0.5524 0.7485 0.3717 0.7241 0.3556 0.7494 0.1561 0.5033 0.4906 0.5876 0.6831 0.5931 0.2644 0.3196 0.1384 0.1539
0.8137 0.8563 0.8502 0.8533 0.8040 0.8529 0.8492 0.8336 0.8571 0.8474 0.8493 0.8516 0.7688 0.8564 0.8125 0.8568 0.7453 0.8342 0.8396 0.7989 0.8509 0.3077 0.5144 0.8457 0.7610 0.3465 0.8567 0.3559 0.6237 0.8265 0.2395 0.6770 0.0748 0.8320 0.3601 0.5754 0.8563 0.5697 0.7529 0.8495 0.8315 0.6737 0.2705 0.1400 0.8224 0.7791 0.8535 0.8296 0.6685 0.4885 0.6035 0.3725 0.5254 0.6532 0.8289 0.6186 0.8571 0.8407 0.2755 0.7678 0.6133 0.3303 0.8568 0.7269 0.3948 0.0509 0.6895 0.8381 0.2944 0.1564 0.7343 0.8306 0.3597 0.8527 0.7812 0.5144 0.3907 0.8534 0.4397 0.6658 0.5229 0.6834 0.7869 0.8427 0.5178 0.6131 0.5986 0.7652 0.8215 0.7087 0.7011 0.8315 0.2379 0.8528 0.7207 0.4828 0.5925 0.3416 0.4585 0.4138 0.8546 0.8190 0.3361 0.1285 0.8570 0.8558 0.7653 0.8566 0.1685 0.8539 0.1265 0.2408 0.5748 0.7843 0.8557 0.4017 0.5424 0.4569 0.8569 0.3892 0.8452 0.2170 0.8237 0.8251 0.6946 0.8528 0.8535 0.8571 0.5274 0.8560 0.7603 0.8571 0.8319 0.6056 0.6692 0.8478 0.8405 0.6435 0.5292 0.8173 0.8561 0.5661 0.4704 0.5435 0.8520 0.8315 0.7054 0.8559 0.8571 0.8101 0.8556 0.8510 0.8568 0.8415 0.6344 0.5735 0.7553 0.8568 0.6764 0.8561 0.4875 0.8369 0.7682 0.6366 0.7411 0.6587 0.4293 0.4488 0.4868 0.3888 0.3353 0.8159 0.2746 0.2541 0.2432 0.0201 0.0480 0.0589 0.2756 0.8441 0.2127 0.8571 0.5414 0.8419 0.8524 0.7116 0.8561 0.5419 0.8400 0.5246 0.8568 0.2701 0.6696 0.6582 0.7403 0.8117 0.7446 0.4183 0.4844 0.2431 0.2668
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 6 6 6 6 6 6 8 6 6 6 8 7 6 1 6 6 6 6 6 6 8 6 6 6 7 6 6 8 6 6 8 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 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 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
13269.1286 33609.0808 36317.1810
0.99995 0.00584 -0.00760 -0.00580 0.99997 0.00544 0.00763 -0.00539 0.99996
1
0.00653 0.00258 0.00238
0.13601 0.05370 0.04969
17.71 19.21 24.51 32.70 34.79 46.21 58.90 70.28 84.29 91.75 105.51 123.57 129.80 135.30 138.26 165.38 198.85 210.76 217.28 243.45 253.16 268.08 290.05 308.86 339.16 345.32 366.23 378.22 388.00 395.54 436.15 441.05 445.72 466.57 476.70 533.98 543.05 549.02 580.66 600.05 619.34 648.47 672.08 678.12 708.02 725.27 744.04 769.06 771.83 799.71 839.39 862.40 867.16 889.94 922.35 938.93 1001.66 1003.57 1037.51 1090.99 1154.88 1158.17 1180.10 1192.72 1205.79 1223.62 1233.88 1248.43 1277.79 1290.50 1314.75 1328.23 1332.97 1346.35 1359.75 1366.67 1396.89 1413.27 1416.22 1423.31 1434.99 1490.91 1540.05 1552.63 1572.30 1575.12 1589.49 1597.50 1601.02 1605.51 1635.91 1646.94 1657.29 1688.29 1699.58 1712.21 1723.98 1729.73 1735.13 1782.31 1791.70 1806.66 1820.91 1823.89 1830.04 1837.85 1858.91 1862.80 1868.08 1876.91 1878.67 1884.42 1907.67 1924.74 1938.19 1949.72 1970.25 1985.95 2005.01 2026.56 2027.80 2035.79 2058.33 2062.97 2071.63 2081.70 2097.90 2111.84 2113.60 2136.95 2141.27 2161.34 2166.85 2201.25 2223.04 2243.31 2251.06 2251.24 2261.67 2275.11 2285.02 2286.75 2293.56 2302.20 2344.52 2347.78 2352.56 2357.57 2357.88 2358.18 2367.10 2371.28 2374.74 2374.83 2381.53 2391.69 2394.38 2397.41 2407.56 2428.93 2437.93 2558.94 2561.00 2597.42 2614.46 2618.30 2791.42 2813.49 4481.51 4505.50 4554.92 4574.07 4582.26 4588.34 4594.99 4600.49 4603.00 4607.39 4628.32 4630.19 4657.27 4663.95 4671.31 4677.85 4687.35 4694.45 4700.44 4701.29 4702.86 4709.70 4715.46 4717.49 4737.42 4755.27 4822.76 4852.32 4861.79 4864.31 4869.24 4883.07 4888.55
0.616509
0.649432
0.650376
0.545787
-1636.984422
-1636.951499
-1636.950554
-1637.055143
3.507932D-04
MUNgauss
RevisionA2.1
retrievium
07-Jun-2021
DUDE CCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)OC)CCN4CCOCC4)[O-] C22276100
RHF
6-31G(d)
(6D,10F)
C1
493.233862
|X|Y|Z|
56.450593 66.744951 125.772477
77.963414
26
|36.858105|
|12.465928|36.858105|
|7.526177|12.538523|36.858105|
|5.107164|8.080336|13.635705|73.516695|
|3.882828|5.212705|7.973159|24.885740|36.858105|
|3.607233|4.403800|6.721395|13.989115|13.799312|36.858105|
|2.857442|3.336482|4.507507|9.219077|7.938958|13.671357|36.858105|
|2.517262|2.966146|3.776178|8.157181|6.820670|7.888214|13.816890|36.858105|
|2.618046|3.199485|3.991483|9.416277|7.985579|6.921907|8.017472|13.647779|36.858105|
|3.141072|4.076415|5.240380|14.497450|13.600937|7.892356|6.847850|7.828974|13.813164|36.858105|
|3.051164|4.026241|4.606729|12.343940|7.556583|5.022441|4.439320|4.985262|7.547471|12.621549|36.858105|
|2.102325|2.399057|2.909471|5.973119|4.417376|4.974487|7.470162|12.516898|7.575984|5.006029|3.784624|36.858105|
|1.958310|2.231251|2.641804|5.436475|3.875041|4.119154|5.504670|8.207516|6.645785|4.541686|3.653622|15.689619|73.516695|
|1.960593|2.186942|2.621552|5.176553|3.664367|4.249076|6.086234|7.502961|5.174350|3.900624|3.090071|13.312702|14.367149|36.858105|
|1.725042|1.890696|2.211826|4.276283|2.899675|3.285637|4.314447|4.932923|3.831684|3.057404|2.548899|7.557271|11.412437|13.472532|36.858105|
|1.655190|1.787957|2.073668|3.924200|2.598119|2.954324|3.706146|3.935387|3.176065|2.664395|2.259801|5.080648|7.661353|8.093048|12.366505|36.858105|
|1.512560|1.615709|1.847037|3.454504|2.238116|2.512222|3.033801|3.163447|2.650631|2.281616|1.978630|3.903967|6.231152|5.409072|7.713235|15.835019|73.516695|
|1.796741|1.946700|2.280537|4.308902|2.871754|3.308483|4.155584|4.287075|3.424851|2.902903|2.428188|5.124029|7.262223|8.182665|8.160714|14.086748|14.960004|53.358707|
|2.038660|2.256750|2.714278|5.257198|3.663149|4.320696|5.857169|6.224289|4.592750|3.731670|2.976190|7.280863|9.081593|12.524782|7.904955|8.078706|9.655812|17.748855|36.858105|
|2.228290|2.453423|3.015592|5.717129|4.007617|5.043870|6.921928|6.268056|4.523429|3.848088|3.005145|6.305224|8.035618|8.676447|6.041728|6.257408|8.246812|12.541171|17.503621|0.500000|
|2.070836|2.322757|2.755782|5.450444|3.745762|4.113736|5.072890|5.668154|4.764974|3.953800|3.235534|5.873235|7.919582|7.375109|5.362125|5.461267|7.435149|10.525812|12.445245|0.250273|36.858105|
|2.286646|2.570943|3.059904|5.985601|4.016916|4.348500|4.888861|4.983140|4.472024|4.055513|3.352944|4.538053|6.408518|5.080640|3.940119|4.078773|5.952758|7.481677|7.480555|0.205914|13.715299|36.858105|
|2.225241|2.508979|2.880522|5.664318|3.616791|3.648944|3.841327|4.005188|3.940109|3.746643|3.315422|3.653521|5.479358|3.877036|3.190586|3.277319|4.996272|5.586622|4.975465|0.133894|7.863790|13.765610|36.858105|
|1.978842|2.230414|2.502197|4.981926|3.152999|3.098708|3.309243|3.636790|3.701581|3.430633|3.171182|3.491335|5.427198|3.667854|3.118018|3.162613|4.883126|5.158104|4.392214|0.111100|6.787003|7.944954|13.748139|36.858105|
|1.833462|2.062509|2.327121|4.661983|3.017788|3.009150|3.363043|3.881296|3.869660|3.373164|3.077515|4.003615|6.262099|4.305006|3.694690|3.688853|5.602841|5.894902|4.974306|0.116619|7.858710|6.908518|7.954253|13.718970|36.858105|
|1.870940|2.100723|2.424224|4.847256|3.246771|3.376076|4.010954|4.759293|4.376535|3.600486|3.111984|5.268102|7.767570|6.177084|5.025076|4.960066|7.055438|8.270388|7.487214|0.156007|13.729082|8.031759|6.912833|7.938028|13.741676|36.858105|
|1.897058|2.126455|2.316774|4.571803|2.783784|2.671661|2.758348|2.980700|3.123309|3.013907|2.930905|2.842243|4.568562|2.917828|2.562102|2.595651|4.127231|4.085680|3.345869|0.087073|4.575395|5.280598|8.174075|14.016484|7.837423|5.185747|73.516695|
|1.702901|1.900269|2.041660|4.031644|2.438200|2.326032|2.416273|2.652871|2.809658|2.684221|2.680977|2.600814|4.306757|2.646872|2.389500|2.398264|3.873389|3.646478|2.909414|0.074641|3.777033|3.992704|5.267222|8.019501|6.739212|4.523561|24.296595|36.858105|
|1.738299|1.853387|2.142435|3.958931|2.560706|2.923345|3.454625|3.407922|2.854406|2.532152|2.166487|3.756447|5.574005|5.110524|5.117759|7.811920|12.086897|17.978755|7.438911|0.191071|6.056502|5.120466|3.995780|3.611733|3.895540|4.915693|5.221684|2.597485|36.858105|
|1.589870|1.694058|1.918794|3.564298|2.263654|2.489540|2.850402|2.901310|2.547391|2.281971|2.010418|3.185584|4.911905|4.084776|4.186148|5.886018|10.128811|10.473084|5.364744|0.132221|5.302584|4.613502|3.960099|3.800026|4.159594|4.931593|5.586274|2.827368|12.457335|36.858105|
|1.511493|1.587842|1.775583|3.244191|2.017230|2.206107|2.449151|2.436904|2.180249|2.004625|1.792165|2.595506|4.080679|3.164277|3.228542|4.239765|7.721555|6.912861|3.957342|0.104656|3.952832|3.763440|3.400274|3.228430|3.344983|3.687548|4.993607|2.541676|7.720621|13.062446|53.358707|
|1.447036|1.519704|1.676467|3.069496|1.883562|2.016126|2.193740|2.204684|2.026444|1.885875|1.717707|2.313246|3.691154|2.721748|2.733364|3.368412|6.051387|5.326912|3.307703|0.087293|3.522840|3.478198|3.361145|3.293923|3.334023|3.446133|5.284273|2.719973|5.130136|7.828829|17.889048|36.858105|
|1.375183|1.426065|1.556843|2.812822|1.700628|1.816470|1.941607|1.922938|1.781046|1.684117|1.547004|1.988527|3.205700|2.287309|2.296713|2.756669|5.017619|4.236132|2.709663|0.073658|2.826044|2.866969|2.805193|2.711635|2.677236|2.730512|4.498771|2.333373|3.953429|5.070764|10.687342|12.531564|36.858105|
|1.285642|1.327089|1.446734|2.606028|1.575296|1.689314|1.813184|1.794191|1.654097|1.559154|1.432318|1.876139|3.052573|2.160520|2.220414|2.683241|5.049533|3.976631|2.498108|0.067903|2.516926|2.493657|2.398321|2.330873|2.349252|2.438017|3.862374|2.035318|3.664441|4.519394|9.197943|7.891390|13.599342|73.516695|
|1.326113|1.367662|1.503941|2.702036|1.645584|1.789389|1.941571|1.906224|1.729699|1.619699|1.471237|2.010924|3.253069|2.353855|2.453597|3.052362|5.879843|4.497264|2.732525|0.074764|2.651437|2.583516|2.406689|2.304450|2.350693|2.514255|3.742376|1.957669|4.301079|5.075879|10.674089|6.800731|8.186257|24.142822|36.858105|
|1.388859|1.448019|1.609369|2.923865|1.807799|1.978106|2.193158|2.178629|1.949960|1.794688|1.613557|2.348984|3.764884|2.837817|3.015927|3.971347|7.833406|5.887965|3.349526|0.089162|3.194388|2.995545|2.721103|2.621011|2.749479|3.031872|4.143049|2.161630|5.988272|7.849341|17.851621|8.023701|6.811641|14.045155|12.541676|36.858105|
|1.604042|1.750987|2.021532|3.900144|2.601133|2.885974|3.655589|4.179193|3.415873|2.764199|2.361062|6.170215|11.032634|7.881661|15.757269|7.970794|11.711407|7.493461|5.280608|0.122751|4.069321|3.179929|2.691654|2.680825|3.151577|4.022140|4.033238|2.162185|3.987357|3.457276|3.793251|2.409920|2.064131|3.600428|2.227299|2.687807|73.516695|
|17.532363|8.762641|6.804574|8.323234|3.720025|3.578142|2.853983|2.486842|2.545641|3.002027|2.862167|2.090552|3.476537|1.947594|1.723351|1.648289|2.684630|2.416650|2.005244|0.061091|1.999799|2.174963|2.084805|1.861991|1.747711|1.803128|3.149194|1.599506|1.712637|1.555541|2.012673|1.406185|1.338204|2.238987|1.306513|1.368591|2.863024|0.500000|
|17.532728|8.762873|6.804559|8.322327|3.723741|3.581046|2.858965|2.491613|2.548166|3.005160|2.863801|2.090696|3.424391|1.980707|1.742571|1.692481|2.751940|2.524506|2.096554|0.064214|2.136308|2.395522|2.332098|2.044978|1.875870|1.912298|3.484149|1.742412|1.815578|1.658393|2.160078|1.520098|1.450691|2.401799|1.392799|1.452357|2.860802|0.301572|0.500000|
|17.552545|8.786947|5.483600|7.491926|3.293171|3.031233|2.481559|2.238171|2.347751|2.784604|2.791677|1.901308|3.180629|1.778101|1.580017|1.519417|2.484057|2.232288|1.841976|0.055282|1.882291|2.068014|2.041093|1.839937|1.705168|1.723805|3.176700|1.618947|1.592607|1.472190|1.914460|1.356255|1.294884|2.155126|1.244237|1.297073|2.628384|0.301882|0.301892|0.500000|
|8.824917|17.546483|8.943037|13.157408|4.909889|4.048461|3.150028|2.870664|3.155734|4.035563|4.164778|2.341186|3.941502|2.105112|1.831788|1.714252|2.761073|2.508988|2.128964|0.063486|2.179710|2.362937|2.308484|2.093814|1.963278|2.000015|3.559980|1.816039|1.740804|1.597507|2.032126|1.429906|1.340420|2.228582|1.291815|1.369989|3.047157|0.209991|0.172514|0.211725|0.500000|
|8.824629|17.547295|8.943403|13.154413|4.918558|4.052771|3.156769|2.878029|3.160588|4.043240|4.169861|2.341433|3.866536|2.146866|1.854796|1.763818|2.834000|2.629523|2.238481|0.066990|2.358756|2.651847|2.656175|2.362900|2.149128|2.151178|4.063287|2.032268|1.848496|1.708748|2.183104|1.549327|1.452699|2.387833|1.374452|1.453447|3.044541|0.172510|0.209991|0.211716|0.303548|0.500000|
|6.858339|8.843228|17.518010|16.546254|7.094187|6.822752|4.624527|3.762242|3.827002|4.782170|4.091979|2.919678|4.614389|2.704715|2.272586|2.169056|3.428242|3.305586|2.894573|0.091182|2.956215|3.387671|3.164653|2.668149|2.440791|2.545318|4.364497|2.126336|2.314053|2.059683|2.606223|1.804285|1.677662|2.754216|1.611670|1.721039|3.645621|0.168424|0.203096|0.140305|0.174187|0.213107|0.500000|
|6.861824|8.844984|17.517405|16.542732|7.064517|6.799913|4.602196|3.744778|3.817172|4.767536|4.085746|2.918641|4.743508|2.621659|2.230091|2.077990|3.300261|3.073342|2.666879|0.082826|2.622204|2.835936|2.615899|2.294917|2.176159|2.302916|3.753304|1.880497|2.111094|1.871592|2.358241|1.621706|1.509888|2.515873|1.481823|1.586081|3.649733|0.203219|0.168514|0.140350|0.213085|0.174206|0.301313|0.500000|
|4.023992|4.694431|7.472206|12.523084|8.894056|17.747431|8.929829|5.642300|4.980131|5.614131|4.086924|4.069689|6.134455|3.690932|2.974851|2.758120|4.243934|4.204410|3.859559|0.128460|3.618689|3.904186|3.313310|2.793485|2.681051|2.974415|4.352529|2.133846|2.817811|2.387356|2.936045|1.966642|1.796176|2.979599|1.781688|1.946830|4.683327|0.113346|0.113198|0.091340|0.115946|0.115793|0.227546|0.228703|0.500000|
|2.657591|2.983467|3.913123|7.447726|5.658584|8.930030|17.725768|8.953937|5.675183|4.939919|3.550400|6.894812|9.051379|6.484348|4.716297|4.135530|5.977575|6.317162|6.384676|0.229825|4.929243|4.636866|3.567981|3.071169|3.148460|3.820732|4.559160|2.256854|3.834346|3.031960|3.544790|2.281640|2.023294|3.386785|2.071281|2.351992|6.976019|0.074733|0.074805|0.064374|0.077963|0.078046|0.114184|0.113904|0.217040|0.500000|
|2.328138|2.802532|3.330681|7.596867|5.664079|4.978641|5.699866|8.968663|17.727595|8.965719|6.992543|7.146184|12.743025|4.908047|3.790007|3.095958|4.633447|4.432436|4.209268|0.109770|4.478779|4.057516|3.718238|3.702145|4.025695|4.468640|5.616028|2.930993|2.706094|2.476447|2.874485|1.981362|1.734674|2.870417|1.678924|1.897604|6.163986|0.062820|0.062832|0.059023|0.077851|0.077876|0.088655|0.088594|0.108012|0.124929|0.500000|
|3.218373|4.315503|4.741936|12.453376|6.730574|4.605687|3.973921|4.266712|5.868797|8.831378|17.545894|3.341181|5.861096|2.754271|2.322849|2.064576|3.249872|2.982457|2.630686|0.074471|2.778599|2.864872|2.814896|2.689728|2.621464|2.665232|4.481961|2.335559|1.971062|1.826551|2.239189|1.575733|1.433005|2.374585|1.373995|1.496571|3.882210|0.084617|0.081539|0.082401|0.131561|0.120870|0.111274|0.119471|0.108303|0.090559|0.152035|0.500000|
|3.208406|4.296317|4.716700|12.340423|6.701250|4.591693|3.975439|4.280403|5.880471|8.834021|17.544247|3.337659|5.618061|2.846803|2.368627|2.151409|3.368747|3.188412|2.842741|0.080182|3.178031|3.425752|3.524699|3.346075|3.121516|3.057225|5.638703|2.861340|2.129852|1.997303|2.444837|1.739313|1.572058|2.569033|1.473968|1.606536|3.874763|0.081261|0.084423|0.082184|0.120204|0.131142|0.119112|0.110649|0.107765|0.090476|0.151980|0.303123|0.500000|
|2.602097|3.282034|3.657795|8.883308|5.577595|4.180954|3.983242|4.747235|7.276297|8.887190|17.576677|3.836074|6.828414|3.102807|2.588339|2.269864|3.539024|3.277835|2.924416|0.079809|3.208746|3.223844|3.225521|3.217168|3.211095|3.212205|5.311769|2.808032|2.131031|2.002366|2.414932|1.707832|1.530112|2.522918|1.453632|1.601217|4.308290|0.068459|0.068471|0.067180|0.094420|0.094452|0.092928|0.092869|0.095992|0.090615|0.223590|0.300974|0.301022|0.500000|
|2.496223|2.780904|3.384217|6.415316|4.289143|4.901774|5.345025|4.913475|4.277885|4.039818|3.273130|4.277435|6.026182|4.744432|3.707539|3.870088|5.716097|7.078354|6.954382|0.228877|8.925304|17.696651|8.969496|5.660194|4.968989|5.682920|7.604327|3.337850|5.055540|4.279334|4.963875|3.302869|2.810357|4.377243|2.583653|2.943809|5.358935|0.066049|0.073686|0.061894|0.069793|0.078929|0.107647|0.087229|0.126634|0.144906|0.103845|0.079072|0.092996|0.084991|0.500000|
|2.353058|2.638281|2.981916|5.747209|3.523970|3.501547|3.505562|3.518784|3.527039|3.533059|3.207021|3.139699|4.799674|3.266638|2.745992|2.826417|4.404475|4.708845|4.058675|0.114341|5.604797|8.869302|17.723096|8.968980|5.664058|4.973210|13.440847|4.870751|3.479190|3.444841|4.234762|3.132312|2.710055|4.100455|2.292636|2.522442|4.198961|0.060442|0.069378|0.060095|0.066497|0.078909|0.092612|0.073991|0.090608|0.090611|0.091504|0.076591|0.097487|0.085001|0.215058|0.500000|
|1.689546|1.892820|2.102460|4.203092|2.677325|2.636862|2.918596|3.383384|3.445730|3.022266|2.848798|3.570890|5.844478|3.764577|3.386161|3.346040|5.226833|5.071871|4.079566|0.096612|5.630381|4.973326|5.640686|8.857620|17.749047|8.962031|12.448261|7.469192|3.377193|3.698430|4.143558|3.097340|2.515587|3.969893|2.212387|2.569420|5.319229|0.044834|0.047741|0.044010|0.050543|0.054792|0.060526|0.054893|0.065703|0.076222|0.102839|0.068211|0.079936|0.084372|0.107844|0.124179|0.500000|
|1.742581|1.946481|2.233042|4.451296|2.973872|3.103357|3.747409|4.554108|4.135855|3.326210|2.900873|5.582062|8.583904|6.762647|5.954431|5.606113|7.901904|8.421566|6.981294|0.141048|8.954231|5.689773|4.973562|5.654522|8.951728|17.726576|7.441473|3.921530|4.721582|4.763142|4.799434|3.253630|2.590944|4.210545|2.463519|3.006705|8.520451|0.047034|0.049144|0.044764|0.052022|0.054902|0.064280|0.059748|0.076219|0.100804|0.121404|0.070068|0.077607|0.084539|0.124680|0.107884|0.217671|0.500000|
|1.582191|1.747523|1.882578|3.679092|2.237208|2.173827|2.291378|2.512283|2.598735|2.441958|2.401833|2.530576|4.203503|2.634292|2.431531|2.482251|4.052942|3.749534|2.900945|0.073433|3.717654|3.785265|4.746326|7.012132|6.742078|4.580151|16.442080|17.543222|2.697563|3.036502|3.712160|2.977939|2.514574|3.885806|2.082329|2.314315|3.921029|0.041582|0.045029|0.041779|0.046468|0.051398|0.054517|0.048693|0.055728|0.060347|0.075406|0.058799|0.069927|0.069859|0.087975|0.119248|0.226002|0.113227|0.500000|
|1.713178|1.931596|2.077417|4.170714|2.538880|2.386149|2.488743|2.797850|3.038523|2.874433|2.922364|2.750648|4.623980|2.733032|2.454874|2.401421|3.854723|3.593258|2.912840|0.074095|3.743289|3.819591|4.796625|7.069309|6.758553|4.603536|16.449588|17.548997|2.492324|2.660319|3.211425|2.468395|2.124272|3.350873|1.834942|2.036703|3.981827|0.044785|0.048239|0.045252|0.051759|0.057271|0.059329|0.053218|0.060058|0.063814|0.090441|0.070057|0.086011|0.087244|0.088796|0.120593|0.224024|0.113692|0.299381|0.500000|
|1.663368|1.845344|1.950490|3.815929|2.260253|2.141980|2.186735|2.362404|2.514213|2.458482|2.502398|2.292231|3.826474|2.316255|2.108395|2.120126|3.463585|3.197858|2.529377|0.066097|3.169505|3.410233|4.410706|5.871401|4.905306|3.620633|17.012256|17.619773|2.308713|2.500082|3.139421|2.491623|2.193075|3.408319|1.829596|1.985151|3.426024|0.043215|0.047319|0.044274|0.049014|0.055218|0.056356|0.049759|0.055164|0.056870|0.072331|0.061357|0.075125|0.072310|0.082138|0.120935|0.146005|0.089142|0.300055|0.299914|0.500000|
|1.882771|2.002667|2.332444|4.266342|2.751587|3.179779|3.686299|3.502258|2.939914|2.661970|2.260858|3.649070|5.346032|4.732456|4.379881|5.801212|8.901569|12.543721|7.248924|0.213925|6.304280|5.966872|4.481052|3.805996|3.885313|4.746811|5.484115|2.651856|17.580220|8.894036|9.472305|4.962156|3.969144|6.318433|4.076466|5.179573|6.172348|0.051309|0.055170|0.047640|0.051667|0.055589|0.071224|0.063434|0.086288|0.113821|0.075900|0.057008|0.062346|0.060930|0.175956|0.110140|0.091482|0.119524|0.075245|0.070012|0.065876|0.500000|
|1.659754|1.749956|2.012008|3.671440|2.350284|2.696426|3.155007|3.060007|2.569446|2.301847|1.982009|3.381030|5.139251|4.476707|4.756818|7.347102|13.124301|12.600668|5.774872|0.157259|4.599099|4.039040|3.278947|2.997020|3.201449|3.897743|4.478126|2.266271|17.593586|8.841840|9.700166|4.655322|3.825213|6.659375|4.677739|6.585749|6.881401|0.045779|0.048130|0.042316|0.045800|0.048139|0.060121|0.055708|0.073424|0.099186|0.067694|0.050726|0.053916|0.054060|0.114289|0.081772|0.079348|0.107253|0.065302|0.060723|0.056777|0.302627|0.500000|
|1.490518|1.590588|1.792225|3.348873|2.127239|2.319449|2.672383|2.779478|2.453073|2.174041|1.930145|3.151641|4.970669|4.053438|4.431759|6.417214|11.991391|9.736378|4.901662|0.116788|4.722278|3.946133|3.466715|3.473342|3.970219|4.730465|5.184465|2.712285|8.862169|17.498157|12.247011|6.475707|4.450013|7.497658|4.721163|7.436379|6.660225|0.040644|0.042874|0.038489|0.042012|0.044471|0.052810|0.048794|0.061391|0.078640|0.067335|0.048881|0.052859|0.053968|0.100467|0.083796|0.102031|0.136425|0.081967|0.071940|0.066541|0.174370|0.207926|0.500000|
|1.645480|1.768473|2.001113|3.755562|2.387882|2.586792|2.939740|3.039738|2.715495|2.433666|2.153514|3.281946|5.034055|4.115498|4.004267|5.161375|8.367605|9.396326|5.529957|0.133487|6.290974|5.531478|4.873922|4.766871|5.239842|6.073416|6.777093|3.360897|8.920880|17.598849|12.491109|7.682629|4.847587|7.233040|4.241635|5.751311|5.865154|0.044375|0.047691|0.042354|0.046226|0.049985|0.059782|0.053597|0.068123|0.084698|0.073683|0.053766|0.059922|0.059771|0.134032|0.113853|0.125353|0.152993|0.101316|0.086349|0.080916|0.218655|0.174536|0.302499|0.500000|
|1.364365|1.437635|1.578491|2.910336|1.785963|1.894091|2.067595|2.111719|1.956820|1.810200|1.662458|2.246618|3.634115|2.629665|2.689324|3.283241|6.000576|4.988182|3.097532|0.079987|3.309698|3.176097|3.114546|3.179648|3.317775|3.387784|5.162957|2.743091|4.506586|6.912764|12.239270|17.397176|8.881498|12.455768|5.880486|7.101186|4.278435|0.036859|0.039564|0.035655|0.037817|0.040735|0.046764|0.042461|0.050959|0.059337|0.053810|0.042389|0.046615|0.046327|0.082173|0.079855|0.088277|0.091167|0.085336|0.069429|0.069624|0.115991|0.114746|0.184246|0.191867|0.500000|
|1.531249|1.616573|1.784246|3.279917|2.011094|2.137798|2.309609|2.325086|2.155614|2.016513|1.839438|2.400892|3.802624|2.796837|2.726246|3.273972|5.666552|5.335874|3.465912|0.091674|3.892002|3.993107|3.987404|3.888694|3.800844|3.804562|6.230455|3.124920|4.988565|7.205251|12.485694|17.560237|8.907486|10.154958|5.054368|5.744710|4.233371|0.041061|0.044810|0.039832|0.042068|0.046099|0.053620|0.047510|0.057681|0.065933|0.058421|0.046546|0.052169|0.050709|0.103590|0.103427|0.096246|0.096219|0.095107|0.077071|0.079077|0.141671|0.119548|0.159011|0.234661|0.300641|0.500000|
|1.319088|1.367448|1.479842|2.677856|1.607137|1.696813|1.798065|1.791616|1.681485|1.599224|1.485392|1.843770|2.998281|2.087755|2.088215|2.447502|4.431600|3.711073|2.433366|0.065915|2.581965|2.639641|2.656466|2.616100|2.561145|2.545497|4.454974|2.343511|3.312808|4.163109|7.692185|8.828243|17.585734|16.910858|5.882601|5.066039|3.369847|0.035547|0.038603|0.034680|0.035774|0.038871|0.044143|0.039726|0.046515|0.051525|0.045748|0.038266|0.042115|0.040932|0.071266|0.072063|0.067845|0.067104|0.070657|0.058796|0.061929|0.092554|0.088254|0.105200|0.115654|0.216942|0.210570|0.500000|
|1.446678|1.491833|1.630278|2.919819|1.757835|1.887477|2.000007|1.951861|1.803830|1.720656|1.574817|1.988956|3.184989|2.276767|2.251386|2.681346|4.807431|4.191546|2.729380|0.075917|2.837690|2.958884|2.881035|2.703787|2.609917|2.668470|4.482934|2.282600|3.953570|4.720937|9.580079|8.889503|17.490737|16.549430|7.253726|5.904518|3.577461|0.039065|0.042679|0.037759|0.038723|0.042208|0.049197|0.043871|0.052309|0.058080|0.048349|0.040574|0.044614|0.042934|0.082502|0.078711|0.067153|0.069377|0.067135|0.057697|0.059908|0.115743|0.106619|0.111096|0.126335|0.174012|0.217935|0.300057|0.500000|
|1.246725|1.281817|1.403732|2.518543|1.529206|1.659188|1.797958|1.768546|1.608884|1.507241|1.374744|1.874820|3.065892|2.176617|2.300656|2.826331|5.560351|4.022791|2.462105|0.067288|2.361864|2.282597|2.131828|2.058463|2.114497|2.260781|3.367558|1.782199|3.675048|4.169230|7.686483|5.062201|5.885318|16.906841|17.592326|8.834319|3.779137|0.034246|0.036248|0.032581|0.033776|0.035678|0.041542|0.038600|0.045954|0.053317|0.043530|0.035848|0.038130|0.037807|0.063424|0.056514|0.055879|0.062353|0.052583|0.046770|0.046474|0.095610|0.113276|0.113421|0.098182|0.132033|0.110666|0.132279|0.147159|0.500000|
|1.386597|1.421570|1.566219|2.789242|1.693499|1.854812|1.999121|1.932642|1.747101|1.648018|1.490597|2.011762|3.232814|2.344981|2.406347|2.966575|5.597466|4.456154|2.752415|0.077152|2.650779|2.634443|2.434624|2.281369|2.289905|2.454491|3.700861|1.911767|4.319062|4.720794|9.556931|5.893417|7.249880|16.541594|17.492616|8.877676|3.859499|0.037984|0.040675|0.036050|0.037123|0.039605|0.046930|0.042921|0.051802|0.059612|0.046687|0.038742|0.041564|0.040625|0.074779|0.065153|0.059209|0.065996|0.055801|0.049768|0.049812|0.119293|0.132306|0.116697|0.111392|0.134490|0.131969|0.147118|0.215482|0.300056|0.500000|
|1.416090|1.474354|1.649339|2.987894|1.857903|2.058992|2.306640|2.271875|2.002872|1.834173|1.634052|2.472112|3.948001|3.029485|3.283786|4.468476|9.168219|6.457556|3.549571|0.095450|3.219925|2.973622|2.633293|2.505812|2.645400|2.990010|3.925243|2.042327|6.644892|7.235466|12.433713|5.740241|5.051301|10.153526|8.897490|17.593601|5.191736|0.038982|0.041076|0.036605|0.038784|0.040830|0.048941|0.045503|0.056504|0.069866|0.053845|0.042230|0.044885|0.044919|0.082422|0.067624|0.068297|0.083259|0.060045|0.054075|0.052044|0.153302|0.236046|0.194799|0.144088|0.143931|0.127801|0.110626|0.131775|0.210783|0.216526|0.500000|
|1.312650|1.373257|1.519099|2.778708|1.717538|1.860806|2.067245|2.087644|1.884024|1.724827|1.562561|2.281435|3.708773|2.740744|2.975626|3.876267|7.879422|5.472610|3.134704|0.081523|3.019897|2.778830|2.562995|2.537451|2.716286|2.973953|4.041307|2.150636|5.098671|6.942545|12.277508|7.139378|5.912036|12.507278|8.889057|17.413846|4.804572|0.035930|0.037921|0.034177|0.036294|0.038336|0.044769|0.041584|0.050490|0.061033|0.051515|0.040276|0.043107|0.043414|0.074428|0.065592|0.071986|0.083806|0.064744|0.056539|0.054782|0.119827|0.150411|0.215929|0.148635|0.210786|0.144325|0.132576|0.135048|0.216776|0.173920|0.301859|0.500000|
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