Version2.4
2021-05-30T09:08:11Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
28-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@@H]1CC[C@]2(CC[C@@]3(C(=CC[C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@@H]1C)C)C(=O)[O-] C03947455
RHF
6-31G(d)
(6D,7F)
C[C@@H]1CC[C@]2(CC[C@@]3(C(=CC[C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@@H]1C)C)C(=O)[O-]
C01[X(C30H47O3)]
234
C1
589
C[C@@H]1CC[C@@]2([C@@H]([C@@H]1C)C1=CC[C@@H]3[C@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)[O-]
C[C@@H]1CC[C@@]2([C@@H]([C@@H]1C)C1=CC[C@@H]3[C@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)[O-]
C[C@@H]1CC[C@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@@H]2[C@@H]1C)C([O-])=O
InChIKey=WCGUUGGRBIKTOS-RCGGATOFSA-M
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/p-1/t18-,19-,21+,22+,23+,24+,27+,28-,29+,30-/m1/s1
InChI=1/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/p-1/t18-,19-,21+,22+,23+,24+,27+,28-,29+,30-/m1/s1/fC30H47O3/q-1
C[C@@H]1CC[C@]2(CC[C@@]3(C(=CC[C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@@H]1C)C)C(=O)[O-]
C01[X(C30H47O3)]
234
C01
589
C[C@@H]1CC[C@@]2([C@@H]([C@@H]1C)C1=CC[C@@H]3[C@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)[O-]
C[C@@H]1CC[C@@]2([C@@H]([C@@H]1C)C1=CC[C@@H]3[C@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)[C]([O])[O]
C[C@@H]1CC[C@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@@H]2[C@@H]1C)[C]([O])[O]
InChIKey=ZRVZYYYFZXRDIO-RCGGATOFSA-N
InChI=1S/C30H47O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3/t18-,19-,21+,22+,23+,24+,27+,28-,29+,30-/m1/s1
InChI=1/C30H47O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3/t18-,19-,21+,22+,23+,24+,27+,28-,29+,30-/m1/s1
3897.2513773078
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1-A
18030.6691
126
463
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12.71904
15.9769 -8.8741 1.0246
18.3046
|XX|YY|ZZ|XY|XZ|YZ|
-316.8887 -236.5916 -219.5133 24.4339 -5.3492 -2.7021
|XX|YY|ZZ|XY|XZ|YZ|
-59.2242 21.0729 38.1513 24.4339 -5.3492 -2.7021
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
261.8956 -74.1383 4.1964 170.5456 -195.9155 35.9634 30.7747 -2.0237 -6.5421 4.8174
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41.1614 46.2865 57.4423 70.4342 95.5927 104.6452 107.3824 127.0316 149.3347 166.6197 168.4754 177.0196 189.8757 210.2678 225.6216 238.2743 242.6232 253.8129 262.7213 267.3467 275.9086 279.8399 281.6164 289.0929 296.2213 299.3634 315.7276 320.4751 330.4394 335.2570 337.6049 341.8762 352.0688 354.0699 360.9114 368.8449 384.2251 390.1530 397.6479 407.2726 418.0628 429.6023 439.0926 452.0830 470.5766 478.5914 482.8448 500.2343 512.2608 533.4009 543.5196 550.0786 567.9457 594.6667 605.5330 609.2536 625.9687 629.9848 657.0263 703.9730 719.6375 731.4997 750.2237 762.2253 776.0407 806.5682 821.3821 840.0191 867.6799 881.0848 890.8435 899.6672 907.5015 928.0347 941.6651 954.1740 971.2261 982.8046 992.2771 1002.3943 1012.8962 1015.2071 1029.1433 1030.2558 1044.6803 1045.8108 1057.4215 1061.3518 1073.7156 1075.8819 1089.9798 1092.4465 1097.4655 1108.3019 1117.1434 1128.4980 1132.6678 1137.0748 1140.8392 1145.9743 1159.8641 1163.2553 1179.7321 1182.5866 1192.0018 1201.6506 1206.4156 1216.9627 1226.0705 1234.8413 1244.0337 1259.0105 1268.9566 1280.1200 1298.1936 1299.2963 1308.1677 1313.1766 1319.2549 1325.0009 1332.8370 1335.0511 1345.4023 1350.8735 1353.9442 1368.1572 1382.6748 1398.0462 1403.3273 1410.4973 1420.5049 1425.9793 1453.3547 1465.4383 1473.3385 1477.4344 1485.7407 1490.0811 1495.3901 1499.7826 1502.4344 1505.1926 1508.5493 1510.7176 1514.3836 1522.6978 1525.3618 1532.4429 1544.5209 1546.2338 1549.7499 1551.2823 1557.6345 1558.5252 1566.2979 1568.4576 1574.0514 1575.6238 1580.5416 1585.5082 1590.8838 1593.8844 1634.2647 1635.6960 1636.1255 1637.1018 1640.1015 1641.1222 1643.7230 1644.7576 1647.5044 1649.3439 1653.9437 1655.0246 1656.4971 1658.6823 1659.2720 1660.5908 1661.1079 1668.1260 1669.9972 1672.1644 1678.2769 1681.3613 1698.2093 1858.6857 1871.9068 3118.2830 3136.0035 3138.5090 3145.3330 3145.7011 3157.5846 3165.8112 3174.0300 3182.0246 3187.5269 3192.0766 3202.3786 3207.3722 3212.6154 3216.6360 3218.6757 3219.4766 3220.6488 3224.6825 3227.3128 3234.6882 3234.9900 3236.8667 3238.7769 3242.3250 3246.6594 3251.6777 3259.7741 3263.0905 3263.8044 3266.8976 3281.6959 3285.5248 3286.8388 3293.9068 3295.1208 3297.6432 3301.4754 3302.4546 3303.5930 3304.2854 3312.6029 3322.3891 3343.9731 3372.9923 3413.8879 4108.6339
3.7643 4.3797 3.9553 9.5097 3.5369 3.8018 3.8878 3.2870 2.7610 3.0125 2.8686 1.5307 1.8950 2.2859 2.1656 2.1715 3.0931 2.1193 2.3827 2.2004 1.3281 1.2219 2.4584 2.2703 1.4400 1.8035 1.4644 2.4772 1.6473 2.1649 2.0262 2.6127 2.5854 2.1416 2.2700 2.6271 2.5495 2.1733 1.9482 2.6014 3.0180 2.5046 2.6145 3.1819 2.8510 2.7571 2.9692 3.0580 3.2784 3.0517 3.4513 3.0726 2.8700 3.1819 3.0177 2.7536 2.7791 3.0031 3.0245 3.8591 3.1572 2.7011 2.6578 2.8585 3.6517 3.0489 2.5697 2.6625 2.6851 2.9142 1.8898 2.2852 4.0803 1.6119 1.9072 1.7532 2.2450 2.4846 2.1276 2.0362 1.9327 1.9689 1.7101 1.9152 1.9513 1.9868 1.4986 1.7019 1.7282 2.1509 1.7740 1.8920 2.0264 1.7457 1.9206 2.1624 1.8448 1.5185 1.6225 2.2103 2.5781 1.8205 2.4424 2.1210 2.2542 1.8981 2.4557 2.7020 3.3690 1.8211 1.9324 1.7382 1.7805 2.0736 2.0146 2.3860 2.2764 1.5259 2.2068 2.4291 1.6538 2.0294 1.6748 1.9494 1.7026 1.5848 1.5682 1.4573 1.7974 1.4258 1.4255 1.5201 1.4228 1.2762 1.3532 1.3434 1.3216 1.6114 1.5411 1.3388 1.4548 1.4999 1.3976 1.4828 1.4126 1.4162 1.5699 1.3717 1.3461 1.3866 1.4471 1.3899 1.3361 1.2979 1.4085 1.2875 1.3704 1.4057 1.2763 1.3388 1.2504 1.3154 1.0858 1.0916 1.0913 1.0556 1.0561 1.0654 1.0515 1.0532 1.0715 1.0800 1.0932 1.0644 1.0607 1.0727 1.0788 1.0772 1.0841 1.0690 1.0578 1.0752 1.0594 1.0620 1.0569 7.3219 10.4707 1.0831 1.0751 1.0807 1.0834 1.0777 1.0764 1.0757 1.0783 1.0427 1.0653 1.0518 1.0432 1.0775 1.0622 1.0651 1.0697 1.0687 1.0641 1.0685 1.1002 1.0921 1.0909 1.0565 1.0664 1.0950 1.0670 1.0795 1.0830 1.0918 1.0993 1.0949 1.0935 1.0950 1.1022 1.0997 1.0932 1.0894 1.0892 1.0933 1.0896 1.0939 1.0989 1.0977 1.0925 1.0952 1.0911 1.0667
0.0038 0.0055 0.0077 0.0278 0.0190 0.0245 0.0264 0.0313 0.0363 0.0493 0.0480 0.0283 0.0403 0.0595 0.0650 0.0726 0.1073 0.0804 0.0969 0.0927 0.0596 0.0564 0.1149 0.1118 0.0744 0.0952 0.0860 0.1499 0.1060 0.1434 0.1361 0.1799 0.1888 0.1582 0.1742 0.2106 0.2218 0.1949 0.1815 0.2542 0.3108 0.2723 0.2970 0.3832 0.3720 0.3721 0.4079 0.4509 0.5069 0.5116 0.6007 0.5478 0.5454 0.6630 0.6519 0.6022 0.6416 0.7022 0.7692 1.1268 0.9633 0.8516 0.8814 0.9785 1.2957 1.1686 1.0215 1.1069 1.1911 1.3329 0.8836 1.0898 1.9799 0.8179 0.9964 0.9404 1.2477 1.4140 1.2343 1.2055 1.1682 1.1956 1.0672 1.1977 1.2547 1.2803 0.9873 1.1295 1.1739 1.4669 1.2417 1.3303 1.4380 1.2634 1.4122 1.6225 1.3944 1.1568 1.2441 1.7102 2.0434 1.4514 2.0028 1.7477 1.8871 1.6149 2.1058 2.3577 2.9839 1.6361 1.7620 1.6234 1.6892 2.0020 2.0004 2.3732 2.2952 1.5503 2.2630 2.5126 1.7309 2.1312 1.7862 2.0960 1.8390 1.7479 1.7664 1.6782 2.0855 1.6713 1.6948 1.8212 1.7707 1.6147 1.7307 1.7278 1.7189 2.1081 2.0305 1.7742 1.9348 2.0021 1.8740 1.9939 1.9087 1.9346 2.1521 1.8979 1.8919 1.9532 2.0478 1.9706 1.9100 1.8575 2.0359 1.8662 2.0004 2.0561 1.8785 1.9828 1.8646 1.9689 1.7087 1.7208 1.7211 1.6668 1.6738 1.6906 1.6739 1.6787 1.7135 1.7310 1.7620 1.7178 1.7149 1.7388 1.7500 1.7502 1.7625 1.7526 1.7381 1.7714 1.7580 1.7688 1.7958 14.9035 21.6169 6.2049 6.2293 6.2719 6.3153 6.2832 6.3233 6.3521 6.4005 6.2203 6.3770 6.3142 6.3030 6.5311 6.4594 6.4930 6.5296 6.5263 6.5028 6.5464 6.7517 6.7327 6.7263 6.5221 6.5907 6.7825 6.6265 6.7252 6.7806 6.8497 6.8994 6.8850 6.9386 6.9644 7.0157 7.0297 6.9933 6.9799 6.9950 7.0251 7.0062 7.0370 7.1049 7.1391 7.1978 7.3414 7.4923 10.6096
0.9352 0.3138 0.4452 0.7482 2.6217 0.8124 6.3565 3.3045 2.2733 2.2401 1.8556 2.1055 0.4652 2.9304 0.9838 3.3852 6.3957 1.7817 2.1079 0.7035 6.7374 90.0915 3.0943 14.0579 0.7374 5.8410 1.4655 1.7322 1.2515 1.2985 0.2895 3.7384 5.6754 1.0179 1.5239 3.7546 1.5314 1.0604 0.5049 4.0958 1.3257 1.2067 0.6658 0.2548 1.0089 0.4555 0.6466 0.1616 0.4355 0.6297 2.4836 1.1143 0.1445 1.5838 1.7323 0.8505 7.4207 0.2856 8.2952 3.4761 15.8421 5.0461 0.6767 3.1180 1.7470 0.5574 1.2879 6.9088 4.3358 39.4279 0.7869 10.1554 32.0364 8.3145 1.7326 3.5567 1.1240 13.0939 1.6890 2.8024 7.7598 1.1668 0.9936 3.7509 1.4096 15.5083 0.1885 1.5712 2.4481 0.6586 10.9300 0.4104 0.9143 2.9788 3.5811 7.3817 19.7021 1.9538 2.7365 0.7906 28.6386 7.4657 14.2172 1.8784 3.3163 3.4649 2.3744 11.9222 17.4596 10.7724 1.0861 1.3209 6.5163 22.8770 20.1010 4.4727 13.0498 42.7241 14.6958 0.2450 5.3740 1.5246 1.8158 4.7673 1.9930 0.2014 19.2918 8.0447 4.4621 4.5662 5.2866 7.4070 24.4330 4.2421 3.8854 6.7642 0.1957 35.2377 49.4542 4.1016 1.5151 25.0902 1.8190 7.3770 1.8788 2.7295 49.8615 1.2851 41.2425 2.1734 1.3424 9.9470 2.8854 6.6229 2.4058 7.8502 17.1814 21.5604 5.9753 10.6347 22.6081 12.3060 3.7733 6.5312 9.4847 1.0726 9.2903 1.0953 0.1206 5.5492 4.5651 1.7433 5.5487 2.3572 1.2060 7.3612 0.6534 11.2942 14.7072 4.7563 4.3499 2.4533 0.8599 8.4204 1.0964 8.3398 495.6153 14.1713 35.8928 59.1741 44.8709 19.3477 77.0580 96.7433 135.4230 44.7216 44.9195 153.5143 22.9447 28.2486 58.1223 58.4632 19.3866 21.5018 7.5844 57.8928 112.0889 56.0864 44.7196 5.0393 27.9484 3.7820 56.6775 62.2649 6.3385 45.4600 40.2501 89.0868 10.0321 65.7960 4.7445 64.3028 56.8036 12.8992 64.0077 77.8792 37.1485 28.9933 40.2884 50.4843 60.4695 2.7940 7.9244 34.5716
0.3818 0.0698 0.2429 0.5335 0.1801 0.2100 0.1310 0.8835 0.5251 2.8282 0.8599 0.1663 0.2028 0.0653 0.9702 0.3016 0.2237 0.5773 0.7327 0.3306 1.7039 3.5459 0.3016 0.2767 0.2625 0.4269 0.4615 1.6953 0.1731 0.7752 0.2347 0.5347 0.7003 1.4689 0.2740 0.6135 1.3195 1.4802 0.7071 1.3106 2.1730 0.5278 1.1534 2.2029 0.9040 0.7111 1.2546 0.7609 0.3916 1.3063 7.2689 1.9391 2.8714 14.4339 2.0462 0.6110 0.6462 3.1151 2.8078 4.6551 2.6960 9.9703 2.9350 8.3147 0.3494 1.5473 4.5717 1.1937 5.4529 2.3241 2.6803 0.9803 0.5904 5.7285 2.2094 2.7684 3.7957 5.9275 2.1839 1.2989 3.2970 3.3381 7.7311 4.6535 9.7333 12.3931 0.6208 6.9020 4.9786 1.6152 6.3687 16.9016 2.3688 3.3847 3.4736 4.8536 3.0308 4.8478 5.9278 2.3794 4.4515 10.1593 11.3953 11.4135 3.1878 1.7352 4.3095 6.1344 2.9658 7.6708 1.4444 1.9928 7.5994 3.9827 2.5541 7.7061 9.9283 3.0130 1.9968 6.5181 4.1855 3.9243 3.5570 3.8124 5.1834 4.1553 4.8608 4.8898 4.9250 10.2388 5.1970 10.7466 6.1738 12.9089 8.0518 4.5574 1.9627 2.2198 5.5109 6.5363 2.1969 6.9182 5.0340 3.3675 2.7014 2.0741 5.0777 4.3867 1.8354 2.7750 2.1419 3.7540 2.7161 0.9937 1.7433 0.5764 3.5963 2.0994 1.8835 1.0944 6.3437 4.0260 2.6395 18.4692 11.3260 18.4733 22.7114 11.4570 19.8156 21.5369 5.3485 13.3793 6.3630 9.8384 5.6657 11.4502 10.7691 6.2673 10.2952 4.7881 8.2776 5.1184 16.5050 4.0868 3.0958 34.9467 1.2014 27.7351 29.8686 34.7764 34.6458 14.0176 78.3396 131.2519 73.6312 56.1513 44.0936 278.2809 52.1732 30.1491 65.7155 67.4370 27.5583 67.1732 46.3467 20.5198 62.1827 82.1672 101.9877 24.5436 5.7033 60.6478 217.3176 84.1527 99.7153 34.3256 38.9129 73.9070 16.0912 34.5219 21.0185 104.5104 82.4139 28.3106 113.3651 29.2908 90.3221 106.2959 29.4230 31.9868 53.2293 20.2456 86.3870 133.5282
0.7463 0.6294 0.7434 0.7481 0.7016 0.7260 0.6339 0.2585 0.3853 0.2348 0.4516 0.4911 0.7318 0.7484 0.2671 0.1934 0.6542 0.3813 0.3552 0.4641 0.4923 0.7374 0.7105 0.6008 0.6922 0.1743 0.3500 0.2383 0.5057 0.2526 0.1131 0.0199 0.7496 0.4259 0.6205 0.2565 0.5478 0.2290 0.7439 0.3739 0.7445 0.4864 0.6283 0.7193 0.2015 0.7480 0.1877 0.6766 0.0512 0.2458 0.0246 0.5611 0.0730 0.0462 0.2962 0.5432 0.7308 0.1991 0.3352 0.0830 0.3463 0.0119 0.1422 0.2252 0.6621 0.3385 0.1134 0.4277 0.5782 0.1824 0.5489 0.6688 0.2880 0.7466 0.6038 0.6736 0.6577 0.7499 0.3183 0.4438 0.4354 0.7162 0.7441 0.7025 0.7305 0.5426 0.6385 0.7346 0.5863 0.5272 0.4996 0.6739 0.7492 0.6785 0.5715 0.2625 0.7432 0.6902 0.7471 0.4140 0.6898 0.6902 0.7273 0.7206 0.6527 0.5160 0.7487 0.6559 0.4356 0.6564 0.5971 0.7387 0.7140 0.6320 0.7396 0.4857 0.6920 0.7487 0.5844 0.6863 0.6578 0.6274 0.7412 0.5231 0.7446 0.7360 0.7434 0.6403 0.6657 0.5108 0.3135 0.6326 0.7500 0.5092 0.6986 0.6499 0.5844 0.7487 0.7479 0.7436 0.5675 0.6262 0.6006 0.3918 0.7149 0.5058 0.3066 0.4367 0.4254 0.6620 0.5481 0.7498 0.7407 0.6990 0.6721 0.7170 0.7473 0.3826 0.5620 0.3462 0.7452 0.7448 0.7394 0.7292 0.7047 0.7500 0.7348 0.7195 0.7494 0.7314 0.5479 0.7366 0.6477 0.7381 0.7379 0.7500 0.6643 0.7433 0.6620 0.7236 0.7471 0.7004 0.7004 0.6949 0.6153 0.2852 0.6507 0.7494 0.7418 0.7047 0.6986 0.4193 0.3519 0.2864 0.3376 0.1946 0.3862 0.0363 0.0135 0.3662 0.2240 0.1252 0.7500 0.1880 0.1781 0.3800 0.7465 0.6952 0.3954 0.1901 0.2564 0.7205 0.0515 0.1385 0.0346 0.2664 0.7499 0.2538 0.7397 0.5923 0.6784 0.7056 0.5082 0.4554 0.2998 0.4094 0.2066 0.4590 0.7151 0.5876 0.3777 0.6318 0.3987 0.3133
0.8547 0.7725 0.8528 0.8559 0.8246 0.8413 0.7759 0.4108 0.5563 0.3804 0.6222 0.6587 0.8451 0.8561 0.4217 0.3241 0.7909 0.5520 0.5241 0.6340 0.6598 0.8489 0.8308 0.7507 0.8181 0.2968 0.5185 0.3849 0.6717 0.4033 0.2032 0.0390 0.8569 0.5974 0.7658 0.4083 0.7078 0.3727 0.8531 0.5443 0.8535 0.6544 0.7717 0.8367 0.3355 0.8558 0.3161 0.8071 0.0974 0.3947 0.0480 0.7188 0.1361 0.0884 0.4570 0.7040 0.8445 0.3321 0.5021 0.1532 0.5144 0.0235 0.2490 0.3676 0.7967 0.5058 0.2037 0.5991 0.7327 0.3085 0.7088 0.8015 0.4472 0.8549 0.7530 0.8049 0.7935 0.8571 0.4829 0.6148 0.6067 0.8346 0.8533 0.8252 0.8443 0.7035 0.7794 0.8470 0.7392 0.6904 0.6663 0.8052 0.8566 0.8085 0.7273 0.4158 0.8527 0.8167 0.8552 0.5856 0.8164 0.8167 0.8421 0.8376 0.7899 0.6808 0.8563 0.7922 0.6068 0.7926 0.7477 0.8497 0.8332 0.7745 0.8503 0.6538 0.8180 0.8563 0.7377 0.8140 0.7936 0.7711 0.8514 0.6869 0.8536 0.8480 0.8528 0.7807 0.7993 0.6762 0.4773 0.7749 0.8571 0.6748 0.8226 0.7878 0.7377 0.8563 0.8558 0.8530 0.7241 0.7701 0.7504 0.5631 0.8337 0.6718 0.4693 0.6079 0.5969 0.7966 0.7081 0.8570 0.8510 0.8228 0.8039 0.8352 0.8554 0.5534 0.7196 0.5143 0.8540 0.8538 0.8502 0.8434 0.8268 0.8571 0.8471 0.8369 0.8567 0.8449 0.7079 0.8483 0.7862 0.8493 0.8492 0.8571 0.7983 0.8528 0.7966 0.8396 0.8552 0.8238 0.8238 0.8200 0.7618 0.4438 0.7884 0.8568 0.8518 0.8268 0.8226 0.5909 0.5206 0.4453 0.5047 0.3258 0.5572 0.0701 0.0266 0.5361 0.3661 0.2225 0.8571 0.3165 0.3024 0.5508 0.8548 0.8202 0.5667 0.3194 0.4081 0.8375 0.0980 0.2432 0.0669 0.4207 0.8571 0.4048 0.8504 0.7440 0.8084 0.8274 0.6739 0.6258 0.4613 0.5810 0.3425 0.6292 0.8339 0.7402 0.5483 0.7743 0.5701 0.4771
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 70 71 72 73 74 75 76 77 78 79 80
6 6 1 6 6 6 6 6 6 6 6 6 6 1 6 6 6 6 1 6 6 6 6 1 6 6 6 8 6 6 6 1 6 1 6 6 6 8 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 1 1 1 1 1 1 1 1 1
12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
5292.6566 27659.4036 28979.6836
0.99993 0.01197 0.00102 -0.01197 0.99993 -0.00219 -0.00105 0.00218 1.00000
1
0.01636 0.00313 0.00299
0.34099 0.06525 0.06228
59.22 66.60 82.65 101.34 137.54 150.56 154.50 182.77 214.86 239.73 242.40 254.69 273.19 302.53 324.62 342.82 349.08 365.18 378.00 384.65 396.97 402.63 405.18 415.94 426.20 430.72 454.26 461.09 475.43 482.36 485.74 491.88 506.55 509.43 519.27 530.69 552.81 561.34 572.13 585.97 601.50 618.10 631.76 650.45 677.05 688.59 694.71 719.73 737.03 767.44 782.00 791.44 817.15 855.59 871.23 876.58 900.63 906.41 945.31 1012.86 1035.40 1052.46 1079.40 1096.67 1116.55 1160.47 1181.79 1208.60 1248.40 1267.68 1281.73 1294.42 1305.69 1335.23 1354.85 1372.84 1397.38 1414.04 1427.67 1442.22 1457.33 1460.66 1480.71 1482.31 1503.06 1504.69 1521.39 1527.05 1544.84 1547.95 1568.24 1571.79 1579.01 1594.60 1607.32 1623.66 1629.66 1636.00 1641.41 1648.80 1668.79 1673.66 1697.37 1701.48 1715.02 1728.91 1735.76 1750.94 1764.04 1776.66 1789.89 1811.44 1825.75 1841.81 1867.81 1869.40 1882.16 1889.37 1898.11 1906.38 1917.66 1920.84 1935.73 1943.61 1948.02 1968.47 1989.36 2011.48 2019.07 2029.39 2043.79 2051.67 2091.05 2108.44 2119.81 2125.70 2137.65 2143.89 2151.53 2157.85 2161.67 2165.64 2170.47 2173.59 2178.86 2190.82 2194.66 2204.84 2222.22 2224.69 2229.74 2231.95 2241.09 2242.37 2253.55 2256.66 2264.71 2266.97 2274.05 2281.19 2288.93 2293.24 2351.34 2353.40 2354.02 2355.42 2359.74 2361.21 2364.95 2366.44 2370.39 2373.04 2379.66 2381.21 2383.33 2386.47 2387.32 2389.22 2389.96 2400.06 2402.75 2405.87 2414.67 2419.10 2443.34 2674.23 2693.26 4486.51 4512.01 4515.61 4525.43 4525.96 4543.06 4554.90 4566.72 4578.22 4586.14 4592.69 4607.51 4614.69 4622.24 4628.02 4630.96 4632.11 4633.80 4639.60 4643.38 4653.99 4654.43 4657.13 4659.88 4664.98 4671.22 4678.44 4690.09 4694.86 4695.89 4700.34 4721.63 4727.14 4729.03 4739.20 4740.94 4744.57 4750.09 4751.50 4753.13 4754.13 4766.10 4780.18 4811.23 4852.98 4911.82 5911.41
0.779528
0.809086
0.810030
0.724239
-1387.182514
-1387.152956
-1387.152012
-1387.237803
2.877444D-04
MUNgauss
RevisionA2.1
retrievium
30-May-2021
DUDE C[C@@H]1CC[C@]2(CC[C@@]3(C(=CC[C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@@H]1C)C)C(=O)[O-] C03947455
RHF
6-31G(d)
(6D,10F)
C1
455.352521
|X|Y|Z|
120.579335 45.741518 37.400504
59.086324
22
|36.858105|
|12.441246|36.858105|
|8.993732|17.442591|0.500000|
|7.542121|12.384881|0.249291|36.858105|
|4.867189|7.411445|0.189645|12.398396|36.858105|
|4.264839|6.247223|0.154739|7.473747|12.316993|36.858105|
|3.243251|4.346574|0.117769|4.871992|7.443622|12.411609|36.858105|
|2.811994|3.561053|0.095323|3.729806|4.829793|7.424279|12.328225|36.858105|
|2.990465|3.744388|0.098768|3.621954|4.266389|6.413610|7.230405|12.120385|36.858105|
|3.663906|4.862846|0.130992|4.318827|4.964650|7.293598|7.003737|7.663878|12.434552|36.858105|
|3.389463|4.288036|0.122913|3.649887|4.018537|5.077941|5.117509|5.460447|7.598524|14.349021|36.858105|
|2.680944|3.203780|0.092118|2.849976|3.140792|3.814831|4.141048|4.759179|6.275606|7.534730|12.614470|36.858105|
|2.400152|2.868669|0.080937|2.691638|3.075079|3.845173|4.553270|5.927269|7.478125|6.731877|7.706874|12.413485|36.858105|
|2.472878|3.021571|0.086306|2.896586|3.439776|4.322781|5.559318|7.139174|7.547751|6.975728|7.417114|9.189314|17.615892|0.500000|
|2.481266|2.957056|0.080194|2.813433|3.193518|4.218130|4.839708|7.221246|11.966447|7.430924|6.745118|7.643037|12.215665|0.249998|36.858105|
|2.126877|2.480598|0.067131|2.445496|2.790586|3.561355|4.220925|6.354521|7.330968|4.863619|4.420256|4.966862|7.586801|0.184604|12.390143|36.858105|
|1.859798|2.117106|0.057942|2.065187|2.301658|2.792434|3.204709|4.261045|4.776195|3.720684|3.662657|4.412252|6.303806|0.146028|7.407607|12.360411|36.858105|
|1.841188|2.090214|0.058219|2.000287|2.211800|2.625521|2.988141|3.753859|4.265186|3.656109|3.890330|5.198084|7.341693|0.157512|6.540820|7.307813|12.320779|36.858105|
|1.894520|2.133508|0.059234|2.007684|2.181810|2.587859|2.851431|3.520787|4.232325|3.744354|4.091812|5.602526|6.981570|0.142752|6.510307|6.322461|8.992057|17.588076|0.500000|
|2.004964|2.323416|0.065893|2.212601|2.493220|2.962903|3.482943|4.312199|4.781464|4.306914|4.816086|7.095492|11.949295|0.248427|7.080887|6.607013|7.363594|12.227674|0.252838|36.858105|
|1.917820|2.186596|0.063011|2.045953|2.255085|2.582616|2.921564|3.354803|3.713586|3.671816|4.377344|6.598276|7.362390|0.170483|4.863527|4.359868|4.872964|7.604330|0.200930|12.324014|36.858105|
|1.662464|1.860192|0.053369|1.760865|1.922538|2.159087|2.418345|2.738568|2.938195|2.851955|3.243050|4.335175|4.796641|0.118615|3.704854|3.617766|4.321682|6.535656|0.167761|7.397508|12.456931|36.858105|
|1.576025|1.745834|0.049375|1.658123|1.794524|2.029959|2.244683|2.590477|2.825142|2.658396|2.937441|3.806128|4.290133|0.103005|3.644874|3.728962|4.872218|7.599072|0.202657|6.295918|7.551400|12.505605|36.858105|
|1.617154|1.780335|0.050211|1.671763|1.788760|2.026655|2.200010|2.531365|2.843182|2.712364|3.037738|3.967374|4.237427|0.098984|3.679481|3.617779|4.618648|6.972695|0.222576|5.693813|6.965552|8.954365|17.460632|0.500000|
|1.604504|1.789743|0.050056|1.721719|1.882730|2.168022|2.433244|2.913150|3.159719|2.819114|2.999509|3.805448|4.700742|0.111955|4.252164|4.787827|7.329003|12.118748|0.253715|7.110192|6.305110|7.445334|12.354721|0.247807|36.858105|
|1.514993|1.666356|0.046131|1.602982|1.727403|1.982452|2.171168|2.583731|2.841746|2.525432|2.638205|3.201413|3.748512|0.089959|3.713349|4.220426|6.348886|7.549564|0.204341|4.803782|4.391750|4.921931|7.650326|0.203785|12.341655|36.858105|
|1.490943|1.662856|0.046600|1.626487|1.794566|2.041619|2.327324|2.750733|2.822907|2.508072|2.608015|3.160799|3.916347|0.100465|3.579554|4.220587|5.927019|7.185484|0.151917|5.601475|4.925470|5.984407|7.530477|0.153637|12.345551|7.694680|36.858105|
|1.412351|1.547552|0.043765|1.479575|1.591690|1.772459|1.945488|2.202273|2.348553|2.222797|2.416628|2.979205|3.273992|0.082008|2.892868|3.014904|3.812801|5.068960|0.134986|4.390057|5.051111|7.869585|13.484729|0.259019|7.922354|6.545300|6.836422|73.516695|
|1.896012|2.206566|0.062946|2.160787|2.492167|2.910303|3.586956|4.346674|4.231768|3.774952|3.989875|5.070486|7.575805|0.225015|5.407936|5.745677|5.999395|7.352511|0.152973|12.321984|7.622781|6.102608|5.031768|0.119261|5.774341|4.032310|5.773556|7.009096|36.858105|
|2.435266|2.798578|0.074966|2.586368|2.785162|3.532545|3.686844|4.807622|7.439508|5.980925|5.887116|6.661204|7.398273|0.153917|12.258402|7.622754|6.361472|5.924726|0.195386|5.499495|4.370026|3.476079|3.606575|0.107365|4.094203|3.872906|3.279957|5.113065|4.077102|36.858105|
|4.895535|7.643275|0.193893|6.642839|7.746366|12.145838|7.813795|6.338451|7.194535|12.318133|7.727906|4.892121|4.452341|0.134159|4.748202|3.653603|2.912696|2.836302|0.079783|3.256312|2.899378|2.357733|2.199013|0.061963|2.306068|2.100430|2.112473|3.366213|3.035686|4.123712|36.858105|
|4.785395|7.584480|0.230799|6.469401|7.888789|9.274671|7.368760|5.558515|5.777670|9.318571|7.659811|4.931799|4.356686|0.136250|4.250786|3.341099|2.742303|2.746024|0.076612|3.248207|2.968881|2.402599|2.192292|0.061393|2.261198|2.031500|2.087422|3.365438|3.086334|3.649895|17.531201|0.500000|
|7.381954|12.237568|0.249398|7.337948|6.245972|7.090711|4.873571|4.268095|4.961887|7.191071|5.909427|4.035314|3.510742|0.100354|3.736844|2.974734|2.485417|2.445798|0.070310|2.717441|2.516653|2.095407|1.978190|0.056539|2.042071|1.900714|1.861534|3.067752|2.498945|3.590367|12.296620|0.258158|36.858105|
|6.621466|8.995640|0.235461|5.525670|4.916907|5.392776|4.209339|3.832456|4.576287|6.895511|6.666313|4.437807|3.613495|0.101316|3.688885|2.887140|2.470110|2.496747|0.072738|2.800424|2.664051|2.198402|2.058824|0.059366|2.089199|1.937335|1.883757|3.179998|2.526219|3.639964|9.032582|0.233466|17.462919|0.500000|
|6.346082|7.268174|0.152770|5.538578|4.676494|5.466669|3.994910|3.807193|4.604089|5.725181|4.740472|3.540380|3.171270|0.087394|3.573482|2.906685|2.444810|2.357131|0.068667|2.514278|2.314814|1.962461|1.899481|0.054789|1.979328|1.886717|1.793706|2.961169|2.283574|3.668743|7.223899|0.153289|12.442424|0.251968|36.858105|
|3.023408|3.638876|0.091417|3.567501|3.953790|5.758051|5.490219|7.515991|12.310269|7.568965|5.280975|4.469981|4.894573|0.131020|7.463726|5.941323|4.163199|3.561928|0.100872|3.647274|2.977279|2.479407|2.468875|0.069957|2.771477|2.626808|2.489414|3.737995|3.264437|6.765335|6.004539|0.128280|4.837387|0.118783|5.198952|36.858105|
|3.848211|4.973626|0.117150|6.234848|7.775059|12.044404|7.514045|6.171318|5.463108|5.256246|3.877295|3.129409|3.243526|0.097103|3.771447|3.388336|2.662437|2.419431|0.066365|2.607254|2.261803|1.940703|1.869929|0.051958|2.025641|1.896783|1.920113|2.935380|2.560942|3.300269|6.825707|0.149171|5.488461|0.117986|5.238965|6.067511|36.858105|
|3.127927|3.852170|0.095447|4.786988|6.148261|8.045428|7.135901|6.120428|4.842715|4.323959|3.343319|2.840594|3.058042|0.092594|3.540557|3.382140|2.658019|2.372042|0.063947|2.534577|2.175863|1.892993|1.830938|0.050342|2.006068|1.878402|1.936727|2.894639|2.561314|3.036127|5.039238|0.119880|4.091107|0.093853|3.932524|5.235467|15.481601|73.516695|
|4.284399|5.223128|0.116210|6.242701|6.211621|7.858928|5.223879|4.703262|4.706877|4.707618|3.599493|2.907782|2.923799|0.084693|3.417942|3.048314|2.460466|2.249690|0.062786|2.378992|2.100684|1.816638|1.767624|0.049637|1.901338|1.808694|1.785901|2.787568|2.288341|3.180224|6.054850|0.131112|5.820848|0.122148|6.404552|5.735125|15.416260|15.310497|73.516695|
|17.557848|8.748351|0.174103|6.833925|4.499057|4.088750|3.092916|2.736123|2.918559|3.442388|3.114446|2.505563|2.284490|0.064870|2.417238|2.096691|1.830403|1.789411|0.051200|1.919035|1.819774|1.588846|1.522899|0.043453|1.562226|1.489088|1.452945|2.433084|1.813447|2.400320|4.477615|0.115470|6.520598|0.154717|6.774737|3.073236|3.977095|5.717441|8.363142|0.500000|
|17.508747|8.737355|0.212386|5.468534|4.020840|3.727000|2.956908|2.642119|2.883978|3.576147|3.447929|2.744102|2.398105|0.067650|2.454490|2.085457|1.846091|1.849321|0.053380|2.010360|1.950222|1.689502|1.601719|0.045990|1.615659|1.529000|1.489360|2.549908|1.876223|2.459804|4.501630|0.123572|6.840777|0.197404|6.123807|2.897008|3.341899|4.917653|6.542563|0.301262|0.500000|
|17.510589|8.792904|0.218340|6.887156|4.538943|3.764695|2.967443|2.546610|2.634343|3.151482|2.960984|2.407870|2.179807|0.062873|2.223121|1.938522|1.710939|1.698921|0.048251|1.852582|1.784060|1.561227|1.475141|0.041850|1.496450|1.411301|1.402597|2.367407|1.774834|2.162395|4.090032|0.115714|5.419619|0.140051|4.682519|2.631353|3.418121|5.111821|6.575721|0.301788|0.301371|0.500000|
|6.911303|8.827982|0.174970|17.616698|8.883454|6.801756|4.467893|3.594737|3.523413|3.997227|3.327143|2.650641|2.542585|0.074908|2.734837|2.412105|2.032891|1.940536|0.054224|2.106242|1.933281|1.677934|1.600007|0.044902|1.674223|1.575992|1.582115|2.546213|2.049476|2.553198|5.772094|0.143854|6.541128|0.135580|5.838118|3.678032|7.031744|9.295367|14.297151|0.205287|0.140625|0.170767|0.500000|
|7.012566|8.877646|0.219584|17.459958|8.834428|5.463526|4.054007|3.164215|3.034100|3.539215|3.129220|2.526726|2.389011|0.071431|2.450981|2.168718|1.865291|1.820064|0.050610|2.010660|1.884170|1.640464|1.540692|0.043044|1.588940|1.480709|1.512247|2.465028|1.983731|2.265704|4.959661|0.142781|5.423264|0.125486|4.344752|2.967162|4.781518|7.113915|8.469261|0.172083|0.142296|0.211204|0.302129|0.500000|
|4.067736|5.443930|0.140584|8.819291|17.543041|8.794952|6.623460|4.445638|3.756437|4.056475|3.353469|2.748020|2.766499|0.085888|2.893532|2.625856|2.179403|2.070715|0.056255|2.305424|2.077702|1.799608|1.689591|0.046508|1.783519|1.643770|1.722563|2.687613|2.348013|2.523667|5.560146|0.153915|4.700413|0.107250|3.883767|3.576263|7.520515|12.143695|10.394297|0.108599|0.094410|0.109379|0.215514|0.213381|0.500000|
|4.504767|6.709199|0.202056|8.810885|17.442901|8.768540|7.044435|4.559601|4.011215|4.817941|4.133054|3.252278|3.142742|0.099625|3.117500|2.712640|2.270111|2.225623|0.060723|2.563122|2.351307|1.995196|1.833279|0.050551|1.902536|1.725370|1.819221|2.890272|2.591309|2.692083|7.046055|0.241107|5.600568|0.133071|4.066585|3.528511|5.583369|8.555828|8.251871|0.110691|0.107154|0.120549|0.173858|0.214592|0.302529|0.500000|
|2.935515|3.784017|0.102471|4.473042|6.833515|8.819636|17.634219|8.880271|5.416135|5.025973|3.976574|3.406838|3.792411|0.126161|4.013556|3.770423|2.939363|2.709342|0.071045|3.092166|2.616934|2.226523|2.078822|0.056141|2.262992|2.032468|2.213696|3.251465|3.298240|3.152023|5.599423|0.151124|3.987699|0.096559|3.411229|4.555616|7.009345|14.152600|8.590046|0.078733|0.073778|0.076382|0.116691|0.107731|0.197270|0.178296|0.500000|
|3.202334|4.312083|0.124222|4.614173|6.848302|8.852546|17.452624|8.810719|6.247830|6.892183|5.575772|4.515579|4.827684|0.173359|4.629620|3.948069|3.114846|3.027781|0.080027|3.686118|3.158764|2.574534|2.328551|0.063118|2.476628|2.170493|2.369814|3.576134|3.855706|3.532931|7.439511|0.234611|4.717958|0.119145|3.697064|4.550595|5.469187|9.120350|7.501785|0.082499|0.082291|0.082395|0.112140|0.110332|0.162940|0.213085|0.301901|0.500000|
|2.624209|3.227585|0.084693|3.478344|4.389476|6.404787|8.884672|17.609093|8.746284|5.703353|4.285787|3.859667|4.725835|0.147200|6.031095|6.129941|4.125528|3.458780|0.089931|3.738400|2.942961|2.487805|2.410238|0.065355|2.753046|2.503471|2.641224|3.699498|3.812638|4.375380|5.125898|0.123487|3.769897|0.092921|3.553529|7.574130|6.502529|12.893483|8.719921|0.072454|0.068062|0.066402|0.096613|0.082742|0.118357|0.111119|0.227694|0.175807|0.500000|
|2.499885|3.096964|0.085308|3.206358|4.076849|5.521357|8.941427|17.563662|8.672350|6.220233|5.088318|4.886497|6.716679|0.250038|7.201279|6.964965|4.728280|4.212328|0.105059|5.076783|3.773076|3.058879|2.845104|0.075592|3.237689|2.777805|3.116700|4.268727|5.533841|4.577312|5.036633|0.133184|3.598534|0.093391|3.201521|5.617239|4.635111|8.464840|6.612432|0.067004|0.066050|0.063863|0.084796|0.077996|0.106293|0.112589|0.208467|0.227017|0.304005|0.500000|
|3.748007|4.746961|0.143371|3.808900|4.030176|4.704210|4.497942|4.401649|5.473426|9.193619|17.645102|8.667330|5.583757|0.155005|4.881896|3.537338|3.053867|3.276646|0.095813|3.985054|3.877058|2.965377|2.660036|0.076669|2.646174|2.351053|2.331854|3.969935|3.427661|4.539978|7.310039|0.227422|6.365248|0.225884|4.768123|4.265940|3.570519|5.439772|6.016771|0.092498|0.108621|0.090822|0.093976|0.091950|0.092030|0.118524|0.100093|0.139889|0.099746|0.114886|0.500000|
|2.564188|3.038132|0.089972|2.704707|2.976594|3.450096|3.772222|4.085065|4.836289|5.828654|9.057555|17.538649|8.782760|0.219394|5.518384|4.087534|3.801486|4.617338|0.133966|6.574513|7.260378|4.637648|3.804295|0.108538|3.614986|2.989187|3.072667|5.356846|5.044010|4.871339|4.310886|0.128393|3.646243|0.113008|3.132808|3.621626|2.811116|4.587749|4.636054|0.065722|0.073248|0.065025|0.068949|0.067907|0.072703|0.088044|0.088225|0.118936|0.093372|0.119854|0.224128|0.500000|
|2.546771|2.943010|0.083484|2.592590|2.768370|3.303471|3.452546|3.964240|5.284996|5.999594|8.779803|17.508206|8.680211|0.175580|6.726560|4.596493|4.345231|5.255825|0.173405|6.307352|6.356655|4.368768|4.013016|0.122557|3.916086|3.399729|3.126197|5.531221|4.365257|7.340138|4.177428|0.113731|3.706740|0.114895|3.422473|4.179856|2.829330|4.568443|4.806273|0.066804|0.073584|0.063377|0.068028|0.064271|0.068001|0.078408|0.081056|0.101148|0.093792|0.110922|0.194972|0.305128|0.500000|
|2.109270|2.434834|0.064783|2.427425|2.738568|3.505929|4.001597|5.907158|6.750823|4.442714|3.887653|4.102572|5.494458|0.139332|8.783889|17.563800|8.876479|5.480201|0.141107|4.825326|3.523966|3.039924|3.193768|0.087420|4.020255|3.817301|3.631008|4.754385|4.366174|6.940141|3.499577|0.086841|2.914166|0.077203|2.944947|6.617323|3.529908|6.345034|5.724009|0.058595|0.057147|0.053283|0.067786|0.059627|0.072413|0.072382|0.101459|0.100124|0.176475|0.163618|0.088582|0.095202|0.108686|0.500000|
|2.093535|2.464785|0.067215|2.482926|2.911143|3.698677|4.684511|7.298379|6.780011|4.631691|4.155881|4.547645|6.961581|0.196927|8.832585|17.634173|8.854164|6.167834|0.141469|6.304463|4.175588|3.506113|3.484218|0.091168|4.394638|3.748594|4.193980|5.117314|6.514396|5.525219|3.626403|0.094020|2.885367|0.077016|2.750967|5.258875|3.478640|6.375928|5.389518|0.057066|0.056464|0.053497|0.067567|0.061483|0.077112|0.079269|0.119228|0.121728|0.197017|0.256911|0.094131|0.108760|0.112102|0.306668|0.500000|
|1.805366|2.025977|0.054986|1.966395|2.151218|2.591308|2.870175|3.713661|4.291858|3.410943|3.348140|3.926121|5.067344|0.117745|6.249923|8.842287|17.563736|8.877660|0.232721|5.535545|4.150285|3.809435|4.503077|0.124730|6.500124|6.909214|5.110335|6.471091|4.513625|6.472016|2.717317|0.070285|2.383930|0.065873|2.405556|4.046287|2.527569|4.458628|4.243706|0.049760|0.050001|0.046024|0.054300|0.049379|0.056666|0.058396|0.073452|0.076665|0.102319|0.108878|0.078729|0.093860|0.112450|0.228797|0.177196|0.500000|
|1.723157|1.952579|0.053558|1.933023|2.165238|2.583408|3.000323|3.900076|4.044257|3.214269|3.134684|3.660518|5.020192|0.126273|5.525562|8.905265|17.559206|8.737645|0.177019|6.076178|4.276453|4.040472|4.552715|0.114588|7.023066|6.122877|6.861913|6.695200|5.868015|4.709470|2.619633|0.069230|2.243664|0.061518|2.199695|3.598191|2.491418|4.520379|4.068269|0.047183|0.047262|0.044422|0.052945|0.048918|0.057779|0.059460|0.078606|0.080973|0.107958|0.122905|0.074395|0.091183|0.098568|0.204441|0.229679|0.306130|0.500000|
|1.976055|2.268610|0.066461|2.119187|2.350224|2.648137|3.014791|3.333787|3.578966|3.693995|4.495932|6.524863|6.677307|0.173717|4.362651|3.843395|4.021275|5.505580|0.145032|8.767726|17.541855|8.868708|5.511810|0.142348|4.747667|3.532507|4.102617|7.426699|7.162985|3.818120|2.982844|0.087353|2.574103|0.076191|2.311371|2.835280|2.271094|3.874930|3.725815|0.051542|0.055780|0.051368|0.054941|0.054528|0.059899|0.069321|0.074945|0.093327|0.080071|0.104667|0.114352|0.230680|0.161463|0.087907|0.106148|0.096031|0.101134|0.500000|
|1.987305|2.247315|0.064594|2.064064|2.234435|2.560607|2.807054|3.200007|3.709923|3.780701|4.683876|7.421276|6.941118|0.151828|4.856608|4.120922|4.542148|6.805882|0.213394|8.801791|17.550571|8.955416|6.882269|0.208951|5.590247|4.283074|4.185362|8.354833|5.537933|4.763567|2.954043|0.083301|2.623825|0.078531|2.436208|3.033366|2.249044|3.790524|3.770108|0.052365|0.056786|0.051004|0.054292|0.052637|0.056706|0.064316|0.069186|0.083497|0.078219|0.096267|0.116206|0.221994|0.228916|0.094914|0.105336|0.113234|0.107417|0.304428|0.500000|
|1.592951|1.785842|0.051330|1.712540|1.886335|2.102551|2.389581|2.686280|2.779698|2.671834|2.968220|3.802056|4.344819|0.113594|3.413279|3.453785|4.072387|5.689843|0.136806|6.573963|8.743853|17.573840|8.876865|0.174766|6.686997|4.456668|6.548980|12.780288|6.635745|3.098066|2.249667|0.064053|1.985049|0.057272|1.850339|2.346149|1.893433|3.321356|3.126463|0.042303|0.044655|0.041815|0.045293|0.044540|0.049473|0.054601|0.061968|0.070925|0.068207|0.084774|0.075772|0.113309|0.102508|0.080967|0.096486|0.098032|0.111206|0.212680|0.173886|0.500000|
|1.613402|1.788043|0.051598|1.680382|1.814023|2.006694|2.209714|2.441838|2.623758|2.618150|3.011874|3.928450|4.029435|0.101453|3.190022|3.047501|3.511948|4.888714|0.134218|5.440579|8.870872|17.465568|8.904226|0.217201|5.464042|4.123652|4.612159|12.732692|4.668835|3.078732|2.206408|0.062946|1.996641|0.058748|1.868415|2.248537|1.802550|3.109401|3.023694|0.042694|0.045847|0.042252|0.044376|0.043766|0.047106|0.052512|0.056639|0.065626|0.061772|0.074428|0.078680|0.120456|0.112202|0.073001|0.082002|0.088995|0.091518|0.214680|0.219376|0.304605|0.500000|
|1.573758|1.723475|0.047544|1.641008|1.751527|2.017396|2.173634|2.583261|2.933528|2.630749|2.770612|3.373824|3.816856|0.089407|3.865380|4.184532|5.993228|7.118787|0.231086|4.631279|4.329536|4.593442|6.807585|0.215178|8.701222|17.527156|5.529522|9.931122|3.691502|4.327033|2.170354|0.057900|1.986158|0.056585|1.992220|2.750356|1.932345|3.362798|3.309356|0.043041|0.044379|0.040508|0.044910|0.041961|0.046004|0.048408|0.055985|0.060178|0.069249|0.075660|0.068508|0.086081|0.103192|0.106687|0.099782|0.195771|0.146928|0.096461|0.124640|0.110798|0.110611|0.500000|
|1.495687|1.645787|0.045258|1.599071|1.728776|1.993019|2.189283|2.634649|2.859895|2.479172|2.524456|2.975550|3.548824|0.086767|3.692668|4.463367|6.899188|6.641555|0.170775|4.350722|3.771445|4.038426|5.520025|0.145317|8.711726|17.568366|7.133389|8.817375|3.836277|3.797819|2.077697|0.055356|1.873672|0.052443|1.874188|2.695950|1.936081|3.443181|3.277286|0.041073|0.041679|0.038709|0.043951|0.040975|0.046010|0.047619|0.057416|0.059986|0.072349|0.078473|0.062244|0.076325|0.086225|0.116036|0.110100|0.223553|0.200677|0.087072|0.101050|0.106001|0.095136|0.301734|0.500000|
|1.403719|1.531791|0.042542|1.474892|1.580635|1.788336|1.946293|2.265888|2.454070|2.226343|2.334339|2.790230|3.162384|0.077786|3.081160|3.418666|4.706998|5.491808|0.150053|3.978223|3.868233|4.595739|7.167815|0.188340|8.780628|17.583960|6.940507|13.451391|3.496421|3.200896|1.888166|0.051101|1.726839|0.049008|1.712704|2.286112|1.713731|3.022615|2.916327|0.038310|0.039422|0.036521|0.040262|0.038108|0.041937|0.043998|0.051007|0.054304|0.061143|0.067449|0.058810|0.074014|0.082132|0.087441|0.086988|0.138705|0.131242|0.088950|0.104907|0.118135|0.111690|0.301252|0.302080|0.500000|
|1.380093|1.523742|0.042662|1.490574|1.629041|1.832085|2.057008|2.386535|2.451114|2.208276|2.294155|2.727304|3.234336|0.083534|3.018158|3.481431|4.669316|5.368266|0.125185|4.320714|4.062986|5.088955|6.662662|0.141602|8.820133|7.437547|17.589275|13.141278|4.380032|2.858781|1.892043|0.051947|1.692638|0.047631|1.642597|2.212734|1.738754|3.119342|2.899853|0.037455|0.038375|0.036190|0.040406|0.038705|0.043606|0.045801|0.054728|0.058013|0.064294|0.073702|0.057810|0.074179|0.076019|0.086461|0.095375|0.120286|0.147199|0.096588|0.099917|0.153084|0.116900|0.146340|0.192034|0.220992|0.500000|
|1.504008|1.683091|0.046867|1.663653|1.848498|2.119088|2.440042|2.935454|2.952929|2.549801|2.584453|3.054223|3.881790|0.101372|3.721290|4.702371|6.707608|6.728210|0.140339|5.235581|4.264190|4.686475|5.481725|0.123416|8.716268|6.693514|17.585866|8.813358|5.687968|3.328852|2.155046|0.058650|1.883977|0.052359|1.823500|2.625510|2.016859|3.660511|3.314872|0.040901|0.041466|0.039278|0.045182|0.042852|0.049621|0.051690|0.065069|0.068041|0.079773|0.093062|0.063693|0.080993|0.082795|0.113573|0.133170|0.156330|0.253386|0.101605|0.102433|0.140420|0.104188|0.139158|0.201995|0.160879|0.302539|0.500000|
|1.495307|1.674477|0.047317|1.640786|1.821770|2.054318|2.367142|2.750171|2.763775|2.500782|2.624047|3.186811|3.928889|0.104103|3.423411|3.899204|5.002789|6.195395|0.133362|5.738367|5.276606|6.685405|7.007440|0.140512|8.624568|5.542999|17.642219|11.512022|6.644581|3.052955|2.121860|0.059048|1.859017|0.052381|1.766453|2.392154|1.906444|3.421872|3.131051|0.040242|0.041445|0.039244|0.044016|0.042554|0.048588|0.051828|0.062739|0.068036|0.072407|0.087948|0.065702|0.088470|0.085664|0.092259|0.111763|0.117323|0.155708|0.126632|0.118297|0.236143|0.140627|0.122328|0.141770|0.144907|0.304850|0.302917|0.500000|
|1.388169|1.513793|0.043001|1.440029|1.540172|1.700274|1.851396|2.064843|2.204999|2.127221|2.336961|2.867740|3.044335|0.076803|2.666747|2.708692|3.295959|4.293904|0.118215|3.943245|4.789402|7.436113|9.832372|0.230782|5.890800|5.102702|5.179776|35.770740|3.546169|2.672241|1.827270|0.051062|1.679821|0.048683|1.616854|1.977482|1.577466|2.752986|2.673083|0.037258|0.039323|0.036444|0.038617|0.037628|0.040556|0.043870|0.048307|0.053483|0.053982|0.062106|0.060818|0.082037|0.083698|0.067208|0.072063|0.087906|0.089365|0.113869|0.127458|0.184450|0.221355|0.130044|0.112184|0.160291|0.152300|0.111431|0.143716|0.500000|
|1.895829|2.214140|0.062399|2.208652|2.580955|3.061625|3.882720|4.940953|4.527541|3.791312|3.781412|4.493004|6.809860|0.210556|5.670346|6.840169|6.658774|6.695821|0.139281|8.669403|5.496097|4.678213|4.248357|0.103178|5.217596|3.887346|5.494284|6.167949|17.597175|4.092146|3.080720|0.085390|2.504598|0.068938|2.310255|3.510715|2.744966|4.985811|4.301543|0.050772|0.051612|0.049266|0.058702|0.056080|0.068398|0.073528|0.101042|0.112144|0.123479|0.184677|0.089445|0.118644|0.108301|0.141990|0.248128|0.134144|0.194047|0.143230|0.122780|0.139307|0.104084|0.098268|0.107913|0.092872|0.116896|0.167134|0.165394|0.086174|0.500000|
|1.989323|2.341093|0.067815|2.294534|2.682190|3.087425|3.878564|4.448846|4.180442|3.935900|4.224941|5.214810|7.137314|0.246833|4.907013|4.801758|4.626566|5.412536|0.124581|8.792034|6.900922|5.330203|4.194254|0.102947|4.442154|3.316686|4.427068|6.068255|17.543348|3.710732|3.226159|0.093974|2.619457|0.073817|2.332848|3.164510|2.634743|4.660797|4.145681|0.052308|0.054540|0.051971|0.059588|0.058747|0.069807|0.079194|0.098601|0.121585|0.105093|0.158879|0.102738|0.153165|0.119070|0.105752|0.152335|0.102544|0.124362|0.213670|0.143662|0.161186|0.121463|0.086528|0.087698|0.082066|0.099493|0.120535|0.142013|0.088237|0.303158|0.500000|
|1.717632|1.968175|0.056213|1.931284|2.197458|2.505239|3.008729|3.517564|3.427119|3.117768|3.303759|4.106547|5.453815|0.155108|4.241584|4.622448|5.226281|6.537611|0.137570|8.633042|6.989396|6.843903|5.529768|0.123057|6.200129|4.174979|7.052645|7.994943|17.647394|3.453703|2.594136|0.073462|2.194506|0.061812|2.026072|2.780918|2.244755|4.016143|3.607693|0.045743|0.047353|0.044987|0.051081|0.049795|0.058085|0.063485|0.078639|0.089196|0.088690|0.119182|0.081371|0.116569|0.103015|0.103159|0.141471|0.114159|0.151236|0.181466|0.140360|0.239741|0.141692|0.102329|0.108976|0.103608|0.144752|0.181493|0.264434|0.110698|0.303885|0.303947|0.500000|
|2.727711|3.131229|0.083321|2.797526|2.939726|3.716686|3.680705|4.515069|7.140036|6.811277|6.927061|7.021491|6.385506|0.140357|8.663673|5.532425|4.700536|4.641767|0.151588|4.634863|3.988429|3.166595|3.199528|0.096367|3.446227|3.271885|2.824452|4.627506|3.557055|17.623972|4.624372|0.111655|4.190641|0.121071|4.359247|6.768771|3.416953|5.400611|6.003887|0.074449|0.077601|0.066194|0.076502|0.067486|0.072629|0.078680|0.086144|0.098692|0.112362|0.115357|0.148697|0.140629|0.226629|0.144951|0.123311|0.131973|0.103678|0.100436|0.124425|0.078345|0.080255|0.101516|0.088082|0.077655|0.069596|0.078643|0.074443|0.068511|0.097448|0.093650|0.084722|0.500000|
|2.324392|2.629179|0.069310|2.474072|2.641135|3.335528|3.426980|4.466488|6.455991|4.965576|4.596932|4.852411|5.447342|0.123932|8.718941|7.299214|6.119386|5.098155|0.161140|4.460636|3.604695|3.032106|3.233636|0.095502|3.759613|3.761419|3.095703|4.733595|3.551290|17.583540|3.719195|0.090194|3.318725|0.091093|3.542940|7.150336|3.286946|5.446537|5.729487|0.064769|0.064755|0.057442|0.069201|0.060307|0.067540|0.069732|0.083439|0.088698|0.120401|0.115748|0.103772|0.106160|0.144590|0.218888|0.145769|0.191088|0.129888|0.088512|0.106548|0.076529|0.075154|0.116942|0.106635|0.086646|0.076186|0.089221|0.078791|0.068428|0.102263|0.089400|0.085757|0.303272|0.500000|
|2.203015|2.487862|0.067665|2.294334|2.452510|2.997167|3.157164|3.955696|5.431361|4.753915|5.079054|6.431594|6.979712|0.140789|8.626207|6.573657|6.751914|7.162687|0.281693|6.020475|4.979105|3.991203|4.311631|0.133924|4.855793|4.646151|3.635362|5.912582|4.179181|17.631000|3.463180|0.088436|3.093955|0.089033|3.127517|4.894468|2.791430|4.634945|4.796625|0.060021|0.062409|0.054958|0.062572|0.056760|0.062224|0.066861|0.076573|0.086227|0.100749|0.109518|0.114144|0.136532|0.218454|0.160283|0.136690|0.198677|0.135580|0.114781|0.157792|0.095489|0.097503|0.151929|0.121373|0.104183|0.088034|0.099577|0.092392|0.085354|0.112354|0.103172|0.100749|0.304454|0.304418|0.500000|
|4.730431|5.385256|0.124732|4.384856|4.041020|5.003821|3.928619|4.012758|5.272579|6.389892|5.275513|3.970057|3.535839|0.094438|4.143469|3.269587|2.733064|2.622199|0.077597|2.758556|2.514472|2.114829|2.068248|0.060186|2.168616|2.079120|1.934814|3.192756|2.442747|4.485086|6.719231|0.141681|8.853957|0.216854|17.535277|6.270786|4.831876|6.687304|10.002531|0.136554|0.132546|0.103702|0.126238|0.099011|0.095401|0.100228|0.092216|0.100766|0.103794|0.093718|0.139788|0.094243|0.109246|0.092488|0.083593|0.075478|0.067119|0.068637|0.074399|0.054844|0.055615|0.061656|0.057324|0.051971|0.049050|0.054609|0.052476|0.048242|0.068575|0.068339|0.059882|0.155780|0.120562|0.103238|0.500000|
|7.006545|6.575725|0.143059|4.840792|3.934511|4.262791|3.290530|3.138939|3.703654|4.502764|4.048181|3.155159|2.787715|0.076242|3.058151|2.538070|2.197367|2.146554|0.062931|2.273103|2.139262|1.836196|1.781059|0.051653|1.833939|1.761375|1.662238|2.800062|2.064056|3.214521|5.371257|0.126016|8.809411|0.222312|17.506565|4.086263|4.118156|5.798170|8.795435|0.216542|0.207228|0.139593|0.140914|0.112133|0.093116|0.098143|0.080129|0.086811|0.082072|0.075697|0.117615|0.079317|0.086672|0.071236|0.066709|0.060540|0.055229|0.059444|0.062999|0.048006|0.049077|0.051836|0.048393|0.044788|0.042620|0.046652|0.045490|0.042729|0.057506|0.058551|0.051501|0.105756|0.086522|0.078503|0.303237|0.500000|
|5.834585|6.549857|0.135364|5.859803|4.891871|5.717502|4.048071|3.825076|4.404438|5.000773|4.021292|3.129887|2.931195|0.081749|3.368062|2.842666|2.371181|2.239158|0.064445|2.361998|2.147859|1.843575|1.796019|0.051418|1.892528|1.814210|1.735523|2.819805|2.184643|3.390350|6.385376|0.135904|8.747600|0.175071|17.696041|5.297719|6.280436|8.059339|16.004374|0.189222|0.144844|0.124862|0.191912|0.125700|0.116677|0.112374|0.098628|0.100227|0.103022|0.088020|0.109341|0.077395|0.083476|0.081729|0.075521|0.064963|0.059949|0.059397|0.061966|0.048709|0.048548|0.052860|0.050581|0.045804|0.044244|0.049452|0.047385|0.042606|0.062298|0.061738|0.054040|0.107354|0.093788|0.080177|0.302174|0.298115|0.500000|
|2.611357|3.057382|0.077804|3.079295|3.427942|4.712270|4.802942|6.813106|8.747843|5.497225|4.233046|3.870067|4.471817|0.119460|6.868854|6.635611|4.526862|3.625814|0.100683|3.551122|2.850847|2.431613|2.469051|0.069353|2.846690|2.742864|2.589735|3.766395|3.243202|6.211381|4.576507|0.104244|3.814647|0.095519|4.095364|17.544180|5.261098|8.924122|8.758326|0.074241|0.069499|0.064412|0.088986|0.072987|0.089525|0.085783|0.118068|0.110972|0.219962|0.150731|0.097398|0.089211|0.102035|0.238480|0.161104|0.124445|0.110459|0.074447|0.079544|0.064466|0.060777|0.079059|0.080105|0.065941|0.063999|0.077411|0.068233|0.054851|0.099619|0.085293|0.077579|0.156536|0.202362|0.130165|0.131816|0.093975|0.118890|0.500000|
|3.045049|3.546366|0.088839|3.324241|3.495779|4.741042|4.360480|5.447445|8.681614|6.858583|5.257574|4.498343|4.610797|0.117450|6.787609|5.225332|3.975856|3.502638|0.103323|3.498712|2.943951|2.459949|2.480121|0.071714|2.746592|2.656313|2.413241|3.750671|3.022840|7.758348|5.405147|0.117705|4.841561|0.123346|5.638542|17.619005|4.890416|7.430443|8.936425|0.086573|0.083000|0.072783|0.095434|0.077586|0.087197|0.087917|0.102401|0.106448|0.147701|0.123674|0.119921|0.100145|0.123613|0.159193|0.123288|0.111720|0.093814|0.077076|0.085685|0.063687|0.062554|0.079075|0.075017|0.064270|0.060128|0.069708|0.063916|0.055373|0.087890|0.080923|0.072588|0.241045|0.238813|0.151308|0.210793|0.125023|0.152385|0.301754|0.500000|
|3.385524|4.130841|0.099910|4.194544|4.608171|6.988306|5.840703|6.897962|8.667753|6.834962|4.723177|3.840235|4.039633|0.112736|5.418744|4.581447|3.408062|2.991905|0.084133|3.110648|2.619527|2.212599|2.182928|0.061628|2.410628|2.290493|2.207723|3.359556|2.876484|4.965168|6.627228|0.135325|5.454374|0.125087|6.066120|17.747717|8.575542|11.817275|14.996482|0.097485|0.087705|0.081068|0.124578|0.094222|0.115756|0.108559|0.136585|0.128748|0.201408|0.139674|0.111965|0.089865|0.099181|0.139517|0.119993|0.092003|0.084717|0.070661|0.073856|0.058706|0.056424|0.066148|0.065227|0.056303|0.055096|0.064533|0.059529|0.049731|0.085637|0.079134|0.069055|0.144109|0.143531|0.107618|0.189871|0.126670|0.187785|0.304448|0.306935|0.500000|
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