Version2.0
2020-01-23T07:50:57Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
08-Nov-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCc1ccc(cc1)[C@@H]2C3=C(C[C@H](CC3=O)c4ccc(c(c4)OC)OC(C)C)Nc5ccccc5N2 C21242004
RHF
6-31G(d)
(6D,7F)
CCc1ccc(cc1)[C@@H]2C3=C(C[C@H](CC3=O)c4ccc(c(c4)OC)OC(C)C)Nc5ccccc5N2
C01[X(C31H34N2O3)]
204
C1
608
CCc1ccc(cc1)[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1ccc(c(c1)OC)OC(C)C
CCc1ccc(cc1)[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1ccc(c(c1)OC)OC(C)C
CCc1ccc(cc1)[C@H]2Nc3ccccc3NC4=C2C(=O)C[C@@H](C4)c5ccc(OC(C)C)c(OC)c5
InChIKey=WJVVLZWKSBXETM-SLGOVJDISA-N
InChI=1S/C31H34N2O3/c1-5-20-10-12-21(13-11-20)31-30-26(32-24-8-6-7-9-25(24)33-31)16-23(17-27(30)34)22-14-15-28(36-19(2)3)29(18-22)35-4/h6-15,18-19,23,31-33H,5,16-17H2,1-4H3/t23-,31-/m1/s1
InChI=1/C31H34N2O3/c1-5-20-10-12-21(13-11-20)31-30-26(32-24-8-6-7-9-25(24)33-31)16-23(17-27(30)34)22-14-15-28(36-19(2)3)29(18-22)35-4/h6-15,18-19,23,31-33H,5,16-17H2,1-4H3/t23-,31-/m1/s1
CCc1ccc(cc1)[C@@H]2C3=C(C[C@H](CC3=O)c4ccc(c(c4)OC)OC(C)C)Nc5ccccc5N2
C01[X(C31H34N2O3)]
204
C01
608
CCc1ccc(cc1)[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1ccc(c(c1)OC)OC(C)C
CCc1ccc(cc1)[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1ccc(c(c1)OC)OC(C)C
CCc1ccc(cc1)[C@H]2Nc3ccccc3NC4=C2C(=O)C[C@@H](C4)c5ccc(OC(C)C)c(OC)c5
InChIKey=WJVVLZWKSBXETM-SLGOVJDISA-N
InChI=1S/C31H34N2O3/c1-5-20-10-12-21(13-11-20)31-30-26(32-24-8-6-7-9-25(24)33-31)16-23(17-27(30)34)22-14-15-28(36-19(2)3)29(18-22)35-4/h6-15,18-19,23,31-33H,5,16-17H2,1-4H3/t23-,31-/m1/s1
InChI=1/C31H34N2O3/c1-5-20-10-12-21(13-11-20)31-30-26(32-24-8-6-7-9-25(24)33-31)16-23(17-27(30)34)22-14-15-28(36-19(2)3)29(18-22)35-4/h6-15,18-19,23,31-33H,5,16-17H2,1-4H3/t23-,31-/m1/s1
3668.3101057153
-1527.1862121
1-A
27539.5748
129
479
608
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10.77970
-1.0534 -2.1645 3.2680
4.0589
|XX|YY|ZZ|XY|XZ|YZ|
-199.4193 -213.2613 -203.4932 -4.6291 -1.8597 9.3473
|XX|YY|ZZ|XY|XZ|YZ|
5.9720 -7.8700 1.8981 -4.6291 -1.8597 9.3473
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
15.7385 -3.3821 -0.5794 -39.8900 40.0198 -3.1224 -50.2845 -33.5299 32.1831 -43.9213
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-29574.8968 -4853.8035 -2382.1601 -316.7037 -481.0541 130.7020 -10.5049 49.4097 53.4582 -5500.6418 -4991.2227 -1124.4007 259.5480 117.0247 -4.0751
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11.0340 16.7438 18.1333 22.4360 37.2762 39.0679 47.1359 48.3521 64.6595 73.2338 83.9971 85.2520 99.2270 118.6022 127.4024 154.0771 168.1973 174.4793 195.4191 198.0256 219.4932 228.7015 229.4541 256.1765 258.8372 266.5691 293.7333 300.2192 315.4890 320.6828 341.2931 351.9717 368.6410 375.0547 392.6203 404.2895 440.8417 451.8380 458.1174 459.0572 478.6818 489.1835 495.7765 505.6356 520.8156 523.0290 550.3551 572.7192 575.4774 597.2104 611.6624 622.3917 641.0671 654.0972 658.2467 676.2130 696.4424 700.4060 705.9419 742.2171 748.1684 776.7670 801.5357 803.1527 816.7389 823.7542 843.3900 850.8829 852.3602 855.6076 874.1663 902.2216 919.7945 924.4991 932.9976 949.3349 954.4572 963.0971 965.7823 978.8377 987.5510 1006.7234 1020.8706 1031.5787 1040.8903 1049.5508 1052.5617 1054.9353 1080.2845 1083.2831 1084.0529 1093.2880 1095.7184 1117.1637 1148.0322 1151.2643 1167.1385 1170.0816 1181.3780 1184.4873 1199.2673 1210.3054 1220.1441 1228.9068 1229.8014 1240.9999 1253.0499 1262.3399 1274.6509 1286.5585 1290.3186 1293.9987 1306.6873 1312.4564 1314.0353 1314.9823 1323.1439 1331.8931 1333.1595 1340.8722 1366.8510 1380.9103 1396.3990 1398.5819 1404.0618 1420.1406 1426.2680 1431.6955 1446.8789 1452.9436 1466.1668 1481.9855 1497.3402 1499.5042 1507.6847 1518.7531 1523.1070 1530.6836 1552.8992 1559.8440 1565.7038 1575.3393 1583.5616 1597.7087 1600.7836 1613.4370 1626.9697 1629.5955 1633.1687 1635.5812 1639.4713 1640.2210 1640.4723 1651.8867 1653.9874 1656.2735 1660.6693 1663.0355 1689.2261 1692.3302 1704.4385 1716.4172 1770.0921 1786.1174 1795.9177 1811.9080 1812.3411 1823.2834 1835.5180 1945.6982 3199.4267 3199.7130 3201.9688 3203.5276 3208.4731 3210.5003 3213.6026 3215.5117 3223.1511 3237.0169 3241.3635 3263.2617 3264.0439 3273.3114 3274.5456 3283.9522 3285.9323 3290.6685 3292.0239 3294.9017 3326.7844 3340.0197 3344.1312 3345.3747 3354.4809 3360.6582 3364.1697 3372.3009 3382.9242 3389.6495 3395.5491 3408.0130 3800.8152 3873.6660
4.1669 4.4376 4.0382 3.6243 3.4573 4.2330 3.9225 3.3438 4.1099 3.6061 4.8588 3.6220 4.8248 3.1519 3.5743 4.8058 4.0093 4.8112 3.4433 3.7081 1.9973 1.0873 2.4615 2.4189 1.6495 1.5244 2.3699 3.4099 3.2870 2.5273 3.7913 3.0254 3.9043 3.4015 2.7269 3.4785 4.2956 3.4088 3.1408 3.3150 1.2741 2.8445 3.9091 2.8589 3.7884 3.4561 3.4207 4.1990 4.5566 4.5146 4.4617 3.8197 3.4313 4.2580 4.4181 5.4939 3.6043 6.0796 4.3602 3.1190 4.0039 3.4563 4.3135 4.2343 3.2002 3.9063 1.8858 3.1843 1.1731 2.2961 3.8468 3.1989 2.7967 2.5546 1.6568 1.2640 1.6997 2.1462 1.5715 2.4714 1.5150 3.7316 1.2332 1.4377 2.4096 1.3839 2.1114 1.5779 2.6556 1.9286 2.6068 1.3728 1.3011 2.9093 2.2827 1.8824 2.4933 3.8597 4.1293 1.8410 1.8710 3.2740 2.8540 2.3980 2.8397 1.9601 2.0209 1.7625 1.3787 1.7873 2.4106 1.2687 2.2959 1.1751 1.8957 3.3315 2.0972 2.0736 1.5218 2.2726 2.5389 1.7694 1.9254 1.3672 1.5712 1.4058 2.0051 2.0720 1.5629 1.6521 3.6426 1.5835 1.5080 1.2983 1.3001 1.4556 1.5873 1.2312 2.0675 1.2425 1.3970 1.2735 2.0247 1.9523 1.9156 1.1080 1.0526 1.1170 1.0496 1.0546 1.0762 1.3228 1.0420 1.0480 1.0933 1.0574 1.0600 1.7685 2.3543 2.4131 3.1027 2.0551 5.6579 6.1314 5.6171 5.3029 5.1243 5.5327 3.5837 11.8133 1.0708 1.0380 1.0703 1.0349 1.0595 1.0371 1.0760 1.0471 1.0750 1.1048 1.1019 1.1025 1.1072 1.1044 1.1029 1.1026 1.0862 1.1030 1.0960 1.1036 1.1011 1.0881 1.0893 1.0899 1.0897 1.0954 1.0903 1.0930 1.0934 1.0986 1.0905 1.0927 1.0757 1.0770
0.0003 0.0007 0.0008 0.0011 0.0028 0.0038 0.0051 0.0046 0.0101 0.0114 0.0202 0.0155 0.0280 0.0261 0.0342 0.0672 0.0668 0.0863 0.0775 0.0857 0.0567 0.0335 0.0764 0.0935 0.0651 0.0638 0.1205 0.1811 0.1928 0.1531 0.2602 0.2208 0.3126 0.2819 0.2477 0.3350 0.4919 0.4100 0.3884 0.4116 0.1720 0.4010 0.5661 0.4307 0.6054 0.5570 0.6104 0.8115 0.8891 0.9487 0.9835 0.8718 0.8308 1.0733 1.1279 1.4801 1.0300 1.7572 1.2802 1.0123 1.3205 1.2287 1.6328 1.6093 1.2577 1.5617 0.7903 1.3583 0.5022 0.9904 1.7320 1.5342 1.3941 1.2864 0.8497 0.6712 0.9123 1.1729 0.8636 1.3951 0.8705 2.2283 0.7572 0.9014 1.5382 0.8982 1.3782 1.0346 1.8260 1.3335 1.8049 0.9668 0.9203 2.1393 1.7726 1.4700 2.0011 3.1134 3.3955 1.5218 1.5854 2.8257 2.5034 2.1337 2.5305 1.7786 1.8695 1.6548 1.3198 1.7430 2.3646 1.2517 2.3097 1.1926 1.9285 3.3942 2.1633 2.1673 1.5936 2.4074 2.7947 1.9880 2.2120 1.5756 1.8249 1.6704 2.4032 2.5023 1.9277 2.0549 4.6134 2.0491 1.9920 1.7200 1.7412 1.9782 2.1695 1.6996 2.9375 1.7812 2.0177 1.8621 2.9915 2.9362 2.8922 1.6994 1.6416 1.7477 1.6494 1.6622 1.7043 2.0968 1.6522 1.6849 1.7622 1.7090 1.7224 2.8818 3.9581 4.0718 5.3107 3.5671 10.4447 11.5247 10.6742 10.2574 9.9166 10.8366 7.1137 26.3496 6.4584 6.2614 6.4652 6.2578 6.4261 6.2982 6.5472 6.3785 6.5799 6.8205 6.8211 6.9175 6.9499 6.9718 6.9675 7.0059 6.9102 7.0372 6.9982 7.0592 7.1800 7.1521 7.1774 7.1866 7.2246 7.2891 7.2703 7.3239 7.3724 7.4368 7.4078 7.4776 9.1562 9.5220
0.0346 0.2730 0.4120 0.1850 0.0527 1.0986 2.0552 0.0428 0.5268 0.5255 1.7269 3.5535 1.2442 1.8673 2.8236 0.7041 0.5841 0.5485 1.3693 0.7034 0.2389 0.2350 0.7837 1.6216 0.3369 1.4871 0.7635 3.9235 2.6679 1.5855 2.4509 0.7884 2.0156 3.5187 0.6971 1.4912 5.6093 1.6923 3.0906 3.0659 87.5366 1.4175 4.6451 6.2630 0.5849 2.3006 1.7326 2.2561 4.3790 5.9692 33.0596 16.6932 16.0430 9.9412 6.6214 9.0663 0.2852 0.5196 11.7467 19.1911 7.6759 25.1163 3.9377 0.4235 13.6237 11.9666 25.9182 21.2373 1.0962 77.7087 12.0252 20.2181 35.8735 3.9987 28.9407 0.9707 17.0545 43.5592 6.3543 3.4521 24.3543 3.7468 0.5497 0.3844 2.7064 5.2355 11.0327 6.0065 13.2677 2.4148 55.7829 0.2078 0.1084 2.5721 4.3671 2.2126 4.0394 33.4055 30.8097 10.5847 5.1132 18.0776 15.6097 3.5467 66.9147 8.1876 4.2440 14.1759 17.5528 194.7655 8.1968 3.0282 43.3593 1.9677 17.2736 1.7423 42.6528 0.4840 13.1225 10.4734 65.0291 232.0759 100.3742 47.8704 29.4119 22.0195 336.1526 32.9159 60.2238 22.9849 251.7086 57.0001 10.5764 8.8197 16.2630 5.0925 53.0126 41.6208 112.4507 0.7231 15.2908 28.9891 12.8647 21.4322 62.0360 4.0160 0.6430 17.8086 0.9938 0.7120 3.0147 6.1141 6.0090 4.7373 0.4363 8.3181 36.5945 195.5779 130.0801 14.0419 361.7779 438.1515 1.3619 32.4531 60.8984 21.7068 19.3013 2.0134 161.1429 323.0746 7.2461 45.7588 16.8280 49.3182 38.4124 18.7919 23.3553 35.7062 17.8479 8.0341 31.7455 75.9114 53.8422 51.5023 5.1074 71.6936 7.3358 29.2349 16.0441 53.0335 47.4444 18.9798 15.9244 22.3137 3.8813 33.7763 23.4300 24.3658 17.1588 31.7098 12.9481 16.0150 5.1026 42.0143
1.9795 0.9989 0.7522 4.8639 2.5501 3.6255 1.8662 5.5078 1.4026 2.5980 0.9110 0.5783 1.2507 1.1818 0.7835 1.8844 3.1158 1.6953 0.6128 1.2436 0.8200 0.2774 2.3863 2.1372 0.7436 0.4619 0.4190 2.0117 1.2185 0.5859 1.9081 0.6465 0.6605 1.5802 0.3968 0.6935 1.5606 1.1599 1.7217 2.5481 2.0503 1.3939 1.6099 2.3835 1.4491 2.3460 1.2619 0.8843 4.5061 6.1252 1.2509 1.1517 1.7450 1.1142 2.5974 1.4466 5.8176 9.1730 1.2577 5.7730 3.8128 3.3528 2.6359 1.1357 1.2283 13.6866 1.5130 17.6121 0.2078 21.5917 2.7067 12.2217 11.9120 3.9769 0.9654 2.1866 3.4603 3.5191 1.2459 1.5019 2.2790 1.9529 3.1646 5.3324 10.1394 1.1075 1.9265 1.5450 13.1768 8.5964 13.1378 0.3743 0.1089 0.4663 4.3594 3.8547 22.1419 5.1093 5.7513 6.8622 1.1986 27.3190 2.6987 8.1744 11.1808 6.5125 4.5439 3.3399 3.6956 4.1555 4.2093 3.9970 7.3798 8.5975 4.9195 4.6984 13.1582 2.2984 5.1036 18.4012 51.6433 1.3028 6.3707 5.6903 0.7869 4.8756 2.7066 45.0073 9.9860 9.9566 27.7208 32.3986 11.7134 1.9166 7.8967 18.7519 4.8758 10.0914 4.4219 3.5505 1.1935 4.7041 2.0259 10.7720 3.2411 14.8109 14.2179 11.8045 14.4934 30.6417 28.5608 8.8591 22.4454 22.8887 0.7802 2.5319 13.0122 16.9801 3.5921 0.8550 15.3258 23.3312 5.3778 11.9034 59.3848 66.1395 131.8571 69.6357 75.1478 48.7807 98.5804 94.0723 21.5769 88.2656 142.4424 3.3802 25.5835 147.7793 153.3768 91.7115 41.8827 148.1731 38.8484 12.1318 11.9284 135.9165 40.5905 36.8326 87.7141 66.3873 144.0533 54.8383 43.6894 51.4573 66.7532 140.6926 54.1595 77.3597 65.4595 252.7775 40.3507 103.7063 58.7224 76.0544
0.7499 0.7497 0.7263 0.7346 0.7129 0.7362 0.7263 0.7495 0.4550 0.6365 0.7121 0.7194 0.6587 0.6356 0.4849 0.7199 0.4719 0.2601 0.7416 0.5595 0.7391 0.7208 0.7428 0.6117 0.3088 0.6497 0.7473 0.3905 0.2373 0.3379 0.7124 0.6102 0.5660 0.4546 0.5994 0.7292 0.5723 0.3962 0.1213 0.1208 0.3850 0.3707 0.3332 0.5747 0.5429 0.5312 0.3391 0.3701 0.4486 0.2703 0.3355 0.3185 0.5782 0.7491 0.1209 0.4951 0.2326 0.5325 0.4950 0.3759 0.5201 0.3693 0.1601 0.7259 0.1018 0.0544 0.1307 0.1388 0.7199 0.0987 0.3474 0.1073 0.4687 0.5999 0.6449 0.6895 0.7401 0.5980 0.5346 0.6242 0.7380 0.3230 0.7298 0.7494 0.7375 0.4635 0.7444 0.7434 0.1422 0.5117 0.2778 0.2440 0.7409 0.1697 0.6363 0.2613 0.0866 0.1963 0.6726 0.0489 0.4637 0.4960 0.6905 0.3404 0.2008 0.4616 0.7115 0.7055 0.2759 0.4155 0.4314 0.7500 0.7465 0.2007 0.2180 0.1610 0.1641 0.3523 0.6265 0.0805 0.2345 0.7333 0.7314 0.6889 0.6130 0.5550 0.6275 0.2058 0.0741 0.3583 0.3728 0.1781 0.3825 0.7147 0.6693 0.4462 0.7445 0.7391 0.7399 0.5559 0.6413 0.7418 0.5205 0.3018 0.5963 0.7471 0.7161 0.7312 0.7499 0.7304 0.7290 0.4548 0.7432 0.7500 0.3010 0.6618 0.5748 0.2589 0.2011 0.6726 0.2181 0.4054 0.7498 0.6915 0.5717 0.7458 0.3349 0.4465 0.1845 0.3471 0.0858 0.1190 0.7454 0.0247 0.0738 0.4714 0.1814 0.0934 0.0923 0.7476 0.5449 0.5644 0.7493 0.7243 0.7190 0.7373 0.2012 0.7442 0.3613 0.6961 0.4647 0.7269 0.5245 0.4759 0.5669 0.1738 0.4040 0.7500 0.1335 0.1485 0.2444 0.1868 0.2529 0.1262
0.8571 0.8569 0.8415 0.8470 0.8324 0.8480 0.8414 0.8568 0.6254 0.7779 0.8318 0.8368 0.7942 0.7772 0.6531 0.8371 0.6412 0.4128 0.8516 0.7175 0.8500 0.8377 0.8524 0.7591 0.4718 0.7877 0.8554 0.5617 0.3836 0.5051 0.8320 0.7579 0.7228 0.6251 0.7495 0.8434 0.7280 0.5675 0.2163 0.2156 0.5559 0.5409 0.4999 0.7299 0.7037 0.6938 0.5065 0.5402 0.6193 0.4256 0.5024 0.4831 0.7327 0.8565 0.2157 0.6623 0.3775 0.6949 0.6622 0.5464 0.6843 0.5394 0.2760 0.8412 0.1848 0.1032 0.2311 0.2437 0.8372 0.1797 0.5157 0.1938 0.6382 0.7499 0.7841 0.8162 0.8507 0.7484 0.6967 0.7686 0.8493 0.4882 0.8438 0.8568 0.8489 0.6334 0.8535 0.8528 0.2491 0.6770 0.4348 0.3922 0.8512 0.2902 0.7777 0.4144 0.1594 0.3282 0.8043 0.0932 0.6336 0.6631 0.8169 0.5079 0.3345 0.6316 0.8314 0.8273 0.4325 0.5870 0.6028 0.8571 0.8549 0.3343 0.3580 0.2773 0.2819 0.5211 0.7704 0.1489 0.3800 0.8461 0.8449 0.8158 0.7601 0.7138 0.7711 0.3413 0.1379 0.5276 0.5431 0.3023 0.5534 0.8336 0.8019 0.6171 0.8536 0.8500 0.8505 0.7146 0.7815 0.8517 0.6847 0.4637 0.7471 0.8552 0.8346 0.8447 0.8571 0.8442 0.8433 0.6252 0.8527 0.8571 0.4627 0.7965 0.7300 0.4114 0.3349 0.8043 0.3580 0.5769 0.8570 0.8176 0.7275 0.8544 0.5017 0.6173 0.3116 0.5153 0.1581 0.2126 0.8541 0.0482 0.1375 0.6408 0.3071 0.1708 0.1690 0.8556 0.7054 0.7215 0.8567 0.8401 0.8365 0.8488 0.3349 0.8533 0.5308 0.8208 0.6345 0.8418 0.6881 0.6449 0.7236 0.2961 0.5755 0.8571 0.2355 0.2585 0.3928 0.3148 0.4038 0.2241
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
6 6 6 6 6 6 6 6 6 1 6 6 6 6 1 6 6 8 6 6 6 6 6 6 8 6 8 6 6 6 7 6 6 6 6 6 6 7 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 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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
8786.2807 43118.1816 46076.2009
1.00000 0.00246 -0.00014 -0.00245 0.99942 0.03400 0.00023 -0.03400 0.99942
1
0.00986 0.00201 0.00188
0.20540 0.04186 0.03917
15.88 24.09 26.09 32.28 53.63 56.21 67.82 69.57 93.03 105.37 120.85 122.66 142.77 170.64 183.30 221.68 242.00 251.04 281.16 284.91 315.80 329.05 330.13 368.58 372.41 383.53 422.62 431.95 453.92 461.39 491.04 506.41 530.39 539.62 564.89 581.68 634.27 650.09 659.13 660.48 688.72 703.83 713.31 727.50 749.34 752.52 791.84 824.02 827.98 859.25 880.05 895.48 922.35 941.10 947.07 972.92 1002.03 1007.73 1015.69 1067.88 1076.45 1117.59 1153.23 1155.56 1175.11 1185.20 1213.45 1224.23 1226.36 1231.03 1257.73 1298.10 1323.38 1330.15 1342.38 1365.88 1373.25 1385.68 1389.55 1408.33 1420.87 1448.45 1468.81 1484.21 1497.61 1510.07 1514.40 1517.82 1554.29 1558.60 1559.71 1573.00 1576.49 1607.35 1651.76 1656.41 1679.25 1683.49 1699.74 1704.21 1725.48 1741.36 1755.52 1768.12 1769.41 1785.52 1802.86 1816.23 1833.94 1851.07 1856.48 1861.78 1880.03 1888.33 1890.60 1891.97 1903.71 1916.30 1918.12 1929.22 1966.59 1986.82 2009.11 2012.25 2020.13 2043.27 2052.08 2059.89 2081.74 2090.46 2109.49 2132.25 2154.34 2157.45 2169.22 2185.15 2191.41 2202.31 2234.28 2244.27 2252.70 2266.56 2278.39 2298.75 2303.17 2321.38 2340.85 2344.62 2349.77 2353.24 2358.83 2359.91 2360.27 2376.70 2379.72 2383.01 2389.33 2392.74 2430.42 2434.89 2452.31 2469.54 2546.77 2569.82 2583.92 2606.93 2607.55 2623.30 2640.90 2799.43 4603.26 4603.67 4606.92 4609.16 4616.28 4619.19 4623.66 4626.40 4637.40 4657.35 4663.60 4695.11 4696.23 4709.57 4711.34 4724.87 4727.72 4734.54 4736.49 4740.63 4786.50 4805.54 4811.46 4813.25 4826.35 4835.24 4840.29 4851.99 4867.27 4876.95 4885.44 4903.37 5468.53 5573.34
0.633988
0.665244
0.666188
0.566823
-1526.552224
-1526.520968
-1526.520024
-1526.619389
3.332718D-04
MUNgauss
RevisionA2.0
retrievium
23-Jan-2020
DUDE CCc1ccc(cc1)[C@@H]2C3=C(C[C@H](CC3=O)c4ccc(c(c4)OC)OC(C)C)Nc5ccccc5N2 C21242004
RHF
6-31G(d)
(6D,10F)
C1
482.256943
|X|Y|Z|
58.484402 42.781671 149.294687
72.019049
27
|36.858105|
|12.422692|36.858105|
|7.503245|12.583218|36.858105|
|5.637963|7.532200|13.718233|36.858105|
|4.147219|5.001421|7.878860|13.751579|36.858105|
|3.725712|4.393518|6.749967|7.889587|13.717462|36.858105|
|4.158304|5.005881|7.892296|6.932418|8.013066|13.706550|36.858105|
|5.657952|7.531386|13.709179|8.012296|6.915934|7.878314|13.767100|36.858105|
|2.895766|3.249082|4.379277|4.964836|7.420539|12.457602|7.565324|5.005960|36.858105|
|2.712680|3.051857|4.005393|4.229763|5.650413|9.048993|7.437114|4.840954|17.638956|0.500000|
|2.525259|2.849600|3.661417|4.321104|6.225823|7.445840|5.097302|3.884859|12.583682|0.255113|36.858105|
|2.314550|2.546024|3.151265|3.783048|5.167538|5.372536|3.924871|3.204947|7.454541|0.161807|14.132912|36.858105|
|2.017277|2.217284|2.641458|3.107942|3.914228|3.909568|3.091690|2.645545|4.825047|0.117509|7.589802|12.545815|36.858105|
|1.882948|2.092874|2.468407|2.805673|3.425366|3.557608|2.943421|2.521991|4.350602|0.114883|6.560915|7.465376|12.465467|36.858105|
|1.810531|1.994318|2.349074|2.615572|3.181096|3.434230|2.896624|2.450558|4.378513|0.120273|6.274855|6.795539|8.986447|17.532455|0.500000|
|2.067334|2.362084|2.829873|3.205772|3.934612|4.141827|3.427107|2.912970|4.872931|0.131888|7.395000|6.598231|7.685544|12.479743|0.249496|36.858105|
|2.359271|2.724449|3.415521|3.865017|5.063820|5.891495|4.616590|3.654646|7.614694|0.209312|12.911410|7.791187|6.586961|7.581862|0.195086|12.571696|36.858105|
|2.430704|2.853227|3.586302|3.845943|4.804310|5.945612|5.147973|4.015341|6.973564|0.224171|8.147235|5.387624|4.656101|5.347180|0.146126|8.090353|15.851726|73.516695|
|1.675336|1.848146|2.119211|2.379883|2.779285|2.808135|2.409811|2.135501|3.237154|0.086606|4.336485|4.889581|7.532935|12.534834|0.249871|7.459320|4.901559|7.005937|36.858105|
|1.662177|1.839850|2.081547|2.352713|2.685492|2.622806|2.266028|2.055287|2.885052|0.076286|3.735444|4.162922|5.989152|7.500016|0.155981|6.089115|4.180547|6.184358|13.837400|36.858105|
|1.494156|1.638599|1.819388|2.025996|2.255844|2.201751|1.946402|1.793018|2.383778|0.063724|2.937358|3.222476|4.271380|4.984303|0.116866|4.286247|3.222641|4.997944|7.900337|13.660449|36.858105|
|1.374006|1.493851|1.651876|1.815023|2.015630|2.001280|1.790864|1.645820|2.192313|0.059398|2.649947|2.890583|3.727928|4.397613|0.111236|3.691835|2.881515|4.546159|6.773316|7.894662|13.829814|36.858105|
|1.380728|1.497461|1.669890|1.826509|2.053995|2.080732|1.859922|1.686092|2.337837|0.063985|2.844659|3.108491|4.035352|5.006065|0.134888|3.950008|3.093308|4.850897|7.851188|6.875599|7.953529|13.529216|36.858105|
|1.509414|1.645751|1.864597|2.054129|2.360726|2.422069|2.130231|1.896959|2.799677|0.076577|3.543151|3.918265|5.377229|7.550256|0.207867|5.216459|3.901356|5.901257|13.611841|8.005954|6.925644|7.905731|13.821366|36.858105|
|1.268040|1.364573|1.509816|1.632674|1.818511|1.855016|1.682224|1.531996|2.077930|0.057427|2.452382|2.645118|3.256846|3.859979|0.109411|3.183723|2.629165|4.227327|5.171211|4.629181|5.304093|8.167242|14.148153|7.897147|73.516695|
|1.249823|1.339237|1.485963|1.595290|1.783646|1.847900|1.685361|1.523913|2.099452|0.058692|2.446499|2.616234|3.126279|3.692029|0.111121|3.045795|2.600253|4.218288|4.512462|3.808482|3.997144|5.247110|8.028954|6.749613|24.243380|36.858105|
|1.258445|1.359313|1.485388|1.617604|1.770369|1.754460|1.590924|1.477384|1.898319|0.051639|2.232187|2.408459|2.969304|3.357518|0.087431|2.938993|2.397754|3.868816|4.583986|5.175035|7.853810|14.146633|8.174117|5.292315|13.162545|4.801357|73.516695|
|1.225399|1.323318|1.431909|1.557340|1.681761|1.647836|1.502804|1.412106|1.750628|0.047461|2.032227|2.175120|2.621425|2.881273|0.074115|2.625101|2.176566|3.550125|3.728519|4.425502|6.541289|7.879795|5.203923|3.951262|8.517223|3.550262|23.951140|36.858105|
|1.223786|1.330275|1.433122|1.546787|1.657239|1.627707|1.498382|1.415328|1.712261|0.046796|1.973384|2.063763|2.438816|2.735634|0.070392|2.604283|2.157617|3.579364|3.447111|4.084758|5.629063|6.091941|4.419976|3.558656|7.240778|3.172249|13.991459|12.494991|36.858105|
|1.122312|1.201546|1.291238|1.395286|1.497055|1.470254|1.351067|1.274908|1.558989|0.042354|1.779130|1.902634|2.241176|2.408891|0.063353|2.197199|1.876754|3.088971|2.979203|3.343072|4.409225|5.272970|4.114955|3.220031|7.423643|3.250058|14.482937|12.531457|7.540317|36.858105|
|2.320507|2.475610|3.020026|3.641271|4.831805|4.809177|3.604291|3.020805|6.184533|0.133747|7.826501|13.920683|8.022554|5.131817|0.136107|4.495958|5.075611|7.112006|3.898695|3.463799|2.822984|2.575267|2.742856|3.314009|4.257147|2.381906|3.909668|2.005437|1.881269|1.787029|53.358707|
|2.574059|2.674982|3.285505|3.967686|5.224554|5.142334|3.877517|3.271559|6.140600|0.130159|6.094729|7.529322|5.077923|3.781047|0.102519|3.555592|4.155852|6.276269|3.037662|2.783834|2.350930|2.166472|2.281471|2.667169|3.624321|2.040585|3.368446|1.754115|1.659627|1.585026|18.438620|36.858105|
|2.493232|2.519430|2.975059|3.572934|4.318087|3.996564|3.212710|2.867345|4.313594|0.097823|4.310183|5.191632|4.115066|3.143365|0.084290|2.940807|3.262265|5.063306|2.671887|2.523004|2.185048|2.017519|2.091929|2.380623|3.354161|1.874740|3.183589|1.676666|1.576576|1.530449|10.829773|13.708315|36.858105|
|2.611022|2.541944|2.937467|3.419060|3.896292|3.633738|3.074745|2.822782|3.728449|0.087325|3.498402|3.891286|3.190225|2.586530|0.070210|2.480358|2.765197|4.451708|2.244714|2.138514|1.888752|1.760025|1.818185|2.036079|2.957268|1.660780|2.817964|1.496489|1.416893|1.379528|7.055874|7.889449|13.785815|36.858105|
|2.875776|2.745695|3.207876|3.606344|4.072028|3.975116|3.465337|3.163671|4.003667|0.094672|3.484476|3.641501|2.920017|2.450105|0.067483|2.405973|2.761065|4.558532|2.106120|1.990346|1.759227|1.648428|1.712969|1.922247|2.802311|1.586700|2.645047|1.403777|1.341953|1.295101|6.197241|6.852004|7.979657|13.764964|36.858105|
|3.019045|2.966508|3.630915|4.043729|4.844371|5.132550|4.372470|3.755623|5.354586|0.123255|4.256190|4.234893|3.213055|2.719263|0.075793|2.712072|3.247412|5.391718|2.272237|2.112220|1.843012|1.726691|1.811879|2.063205|2.952560|1.682104|2.748008|1.448443|1.392355|1.327639|7.007532|7.967676|6.943534|7.968827|13.781585|36.858105|
|2.827363|2.916874|3.680280|4.270197|5.674780|6.288362|4.774643|3.843605|7.692573|0.159528|6.026067|6.080528|4.156918|3.389314|0.094564|3.347525|4.145236|6.594155|2.717886|2.477949|2.113770|1.967527|2.083051|2.425335|3.349463|1.907614|3.083599|1.609436|1.542471|1.460271|10.572956|13.683667|7.918514|6.813217|7.867024|13.698105|36.858105|
|2.741847|2.915157|3.753013|4.170679|5.667791|7.621638|5.748789|4.201611|12.964587|0.260575|7.676026|6.477066|4.307425|3.725132|0.107294|3.798357|5.087448|8.270771|2.886549|2.568651|2.171282|2.032138|2.181658|2.581074|3.506222|2.017458|3.164700|1.639077|1.584668|1.479579|9.105477|7.873247|5.166819|4.540408|5.142336|7.823443|13.597867|53.358707|
|17.539349|8.769552|5.476491|4.413718|3.403937|3.093248|3.409922|4.422591|2.493225|0.065620|2.222061|2.058235|1.826976|1.718542|0.045915|1.878593|2.106302|3.860032|1.548803|1.545858|1.402528|1.292950|1.293935|1.403454|2.121074|1.174105|2.118336|1.166168|1.167896|1.072076|2.805837|2.257772|2.211539|2.315974|2.513386|2.594306|2.440013|3.227486|0.500000|
|17.552711|8.767924|6.799951|5.940585|4.365151|3.759795|3.966614|5.031497|2.945693|0.074989|2.587624|2.415423|2.095739|1.922962|0.051160|2.085421|2.368228|4.250779|1.710504|1.700638|1.526685|1.400623|1.405356|1.536924|2.290231|1.267479|2.278425|1.247995|1.238711|1.143721|3.360556|2.788176|2.758227|2.935992|3.222916|3.292644|3.030372|3.867015|0.301021|0.500000|
|17.551837|8.767465|6.796784|5.009811|3.951684|3.757490|4.379013|5.971704|2.950931|0.077793|2.510250|2.283949|1.974006|1.849084|0.049919|2.021201|2.331541|4.304765|1.637454|1.608119|1.446018|1.339161|1.355523|1.485495|2.222819|1.240462|2.181309|1.189220|1.186155|1.091986|3.127312|2.573344|2.470892|2.616842|2.963816|3.163694|2.902243|3.872762|0.301093|0.301886|0.500000|
|8.856694|17.541062|8.914290|7.139325|4.724676|3.957080|4.217881|5.669762|3.010244|0.077934|2.744433|2.493077|2.211461|2.084957|0.054568|2.354919|2.653340|4.874180|1.861617|1.879578|1.678882|1.519352|1.508681|1.648975|2.435710|1.334671|2.461310|1.356848|1.366862|1.229463|3.291311|2.573911|2.455988|2.452148|2.578226|2.729201|2.721604|3.658873|0.213094|0.210776|0.173046|0.500000|
|8.855789|17.540742|8.914018|5.678368|4.217325|3.956051|4.722316|7.123658|3.016772|0.081097|2.654004|2.350797|2.071163|1.992744|0.053091|2.264694|2.603072|4.956756|1.769448|1.757920|1.574224|1.442488|1.448131|1.586605|2.355935|1.303624|2.341233|1.282882|1.297788|1.166394|3.073445|2.403756|2.248393|2.258601|2.441173|2.655624|2.629023|3.664775|0.213024|0.173040|0.210821|0.304139|0.500000|
|5.517948|6.985732|8.918287|17.688402|8.947399|5.633740|4.980647|5.672387|4.057898|0.097108|3.768401|3.477551|2.964140|2.651561|0.067895|2.977184|3.416196|5.916629|2.301689|2.321153|2.016270|1.794525|1.784120|1.984632|2.832994|1.544730|2.857117|1.560976|1.548107|1.400104|4.648834|3.691074|3.489308|3.355530|3.416010|3.629444|3.771516|4.833513|0.124784|0.171575|0.128427|0.214062|0.143951|0.500000|
|3.542754|4.093615|5.636242|8.964945|17.730066|8.905702|5.671439|4.975641|6.839104|0.141278|6.795398|6.231317|4.631646|3.813649|0.095735|4.253078|5.231004|8.152853|3.071944|2.991508|2.476038|2.184372|2.214436|2.558823|3.447388|1.886543|3.382694|1.804644|1.761038|1.598230|8.055640|6.170009|5.072249|4.286823|4.198509|4.796445|5.911704|7.485473|0.083401|0.106046|0.092973|0.112500|0.097352|0.217710|0.500000|
|3.548493|4.091495|5.635414|4.981083|5.673538|8.915268|17.690736|8.955189|7.066323|0.228419|4.757968|3.658133|2.926339|2.857963|0.080110|3.302128|4.452238|9.210431|2.343918|2.173437|1.878689|1.750059|1.836570|2.106068|2.977517|1.695672|2.770929|1.464774|1.462937|1.321444|4.548514|3.541643|2.931721|2.817250|3.194185|4.051522|4.404385|7.677408|0.083471|0.093239|0.106301|0.097252|0.112275|0.107965|0.124294|0.500000|
|5.543693|6.980029|8.909815|5.671524|4.972332|5.627696|8.945632|17.689514|4.099098|0.115237|3.277520|2.754167|2.330229|2.258137|0.061553|2.586974|3.166240|6.279823|1.942452|1.870687|1.652008|1.529052|1.567506|1.749080|2.553628|1.434090|2.458563|1.324902|1.333575|1.202471|3.551442|2.806089|2.502031|2.496108|2.805178|3.270670|3.272560|4.879323|0.125120|0.129076|0.173051|0.143607|0.213057|0.124315|0.107876|0.217250|0.500000|
|1.863151|2.011692|2.357540|2.731183|3.347916|3.359444|2.732776|2.365286|4.122811|0.102306|5.759538|8.937152|17.540651|8.871309|0.219366|5.568068|4.960576|6.747385|6.864975|5.406766|4.134222|3.773042|4.193442|5.530946|6.116630|3.343266|5.392325|2.639011|2.396174|2.290462|10.496030|4.936482|4.159118|3.205930|2.883181|3.108097|3.948500|5.405752|0.047147|0.053971|0.050898|0.055614|0.052301|0.073005|0.108093|0.072763|0.058602|0.500000|
|2.054344|2.266965|2.674598|3.210937|3.965348|3.731319|2.961640|2.604562|4.261463|0.102879|6.203114|8.963175|17.514221|8.821479|0.174779|6.781367|5.633599|7.435025|6.948980|6.595304|4.609714|3.799556|3.866323|4.833086|5.502178|2.879025|5.395085|2.743366|2.545417|2.321354|9.378571|4.726702|4.066070|3.159461|2.837527|3.040382|3.810308|5.152800|0.051855|0.059661|0.055133|0.063802|0.058397|0.087388|0.134955|0.076353|0.063527|0.303773|0.500000|
|1.935188|2.211071|2.602030|2.854847|3.373914|3.609123|3.146522|2.713205|4.139836|0.118236|5.557222|4.899894|5.534891|8.753594|0.213130|17.605421|9.008294|13.671620|6.762234|5.591738|4.191687|3.722432|4.025796|5.205882|5.841389|3.158605|5.311671|2.658859|2.703083|2.219520|4.941793|2.998908|2.534347|2.189538|2.147693|2.410721|2.895449|4.503043|0.049258|0.053668|0.052762|0.061140|0.059830|0.073739|0.097853|0.086256|0.068339|0.123704|0.139104|0.500000|
|2.140971|2.473939|2.943609|3.404799|4.102296|4.055175|3.347874|2.935309|4.409602|0.115397|6.306317|5.901191|6.932693|8.809931|0.174420|17.510634|9.002227|11.817935|6.733415|6.567947|4.532757|3.689127|3.719619|4.623007|5.305373|2.777886|5.250666|2.708835|2.709816|2.242319|5.781520|3.428910|2.912749|2.462203|2.363859|2.619682|3.177876|4.719920|0.054176|0.060178|0.057339|0.069746|0.065471|0.089715|0.125975|0.087131|0.071954|0.140531|0.200423|0.302672|0.500000|
|1.791433|2.001831|2.271880|2.609631|2.976285|2.831661|2.419211|2.209655|3.037891|0.079020|3.957343|4.377661|6.102277|6.885977|0.139568|6.393358|4.426418|6.498781|8.913746|17.715478|8.959071|5.652491|4.953770|5.656970|6.526327|3.142332|7.449562|3.857250|3.678827|2.991039|4.921928|2.921917|2.654228|2.242250|2.080076|2.203772|2.587046|3.616492|0.046180|0.051042|0.047743|0.057331|0.052807|0.072210|0.093509|0.063453|0.055384|0.143577|0.208298|0.154566|0.220407|0.500000|
|1.473181|1.615468|1.774911|1.976148|2.165670|2.083707|1.854244|1.731140|2.207982|0.058815|2.667822|2.898191|3.688288|4.082384|0.096715|3.725653|2.902055|4.576775|5.655655|8.954236|17.767112|8.940633|5.642774|4.983548|7.593380|3.331405|12.481980|7.214704|6.360822|4.671546|3.520440|2.197568|2.073031|1.808412|1.681589|1.746942|1.980149|2.741171|0.038602|0.041845|0.039389|0.046346|0.043100|0.055252|0.065962|0.049430|0.044400|0.098515|0.113866|0.101105|0.113326|0.218923|0.500000|
|1.496433|1.624127|1.846922|2.017769|2.331277|2.441913|2.158915|1.903007|2.887548|0.080185|3.609188|3.944949|5.130717|7.078141|0.234232|4.932818|3.922309|5.992622|8.928539|5.689825|4.982190|5.632555|8.969834|17.754328|12.648125|7.574304|7.605461|3.310379|3.032267|2.824364|4.564506|2.710423|2.391214|2.052915|1.955709|2.117697|2.497778|3.675030|0.038573|0.042247|0.041201|0.044827|0.043598|0.053639|0.069462|0.060039|0.048907|0.150796|0.121293|0.138331|0.116045|0.124401|0.108092|0.500000|
|1.167377|1.245077|1.371063|1.463058|1.620291|1.675211|1.542332|1.404996|1.882820|0.052733|2.152318|2.284764|2.663712|3.053232|0.090828|2.603291|2.271215|3.738297|3.615160|3.194614|3.419702|4.411470|5.890593|4.916592|17.029985|17.644862|7.788595|3.355574|3.011741|3.220049|2.876693|1.842690|1.711010|1.532302|1.467554|1.546776|1.733119|2.481319|0.030582|0.032856|0.032216|0.034475|0.033747|0.039461|0.047363|0.043180|0.036930|0.078850|0.069085|0.075040|0.066887|0.075225|0.082071|0.147442|0.500000|
|1.280832|1.378910|1.535370|1.639300|1.837210|1.925330|1.764759|1.587328|2.200002|0.062354|2.561845|2.678695|3.153984|3.871611|0.119912|3.264165|2.783744|4.565712|4.586774|3.764129|3.809606|4.757551|7.051630|6.750667|16.440112|17.553164|7.528501|3.247991|3.038042|2.923790|3.260152|2.055217|1.865059|1.655936|1.597261|1.710475|1.946345|2.847339|0.033377|0.035918|0.035394|0.038050|0.037437|0.043795|0.053556|0.049672|0.041578|0.091384|0.079595|0.096758|0.081038|0.087041|0.088380|0.227286|0.299971|0.500000|
|1.279396|1.364942|1.521190|1.640337|1.847606|1.917805|1.736276|1.561039|2.206117|0.061288|2.578730|2.813011|3.374627|3.870749|0.119105|3.082702|2.673651|4.281262|4.577056|3.753511|3.797281|4.741502|7.030835|6.742051|16.438294|17.550610|7.520008|3.222718|2.839170|2.972605|3.529305|2.203351|2.022064|1.779821|1.692248|1.792481|2.043210|2.928309|0.033288|0.036180|0.035341|0.037685|0.036751|0.044060|0.054557|0.048504|0.040667|0.103803|0.084803|0.086494|0.077471|0.086799|0.088090|0.227773|0.300038|0.298962|0.500000|
|1.272499|1.374352|1.486779|1.630044|1.758817|1.703832|1.543706|1.454491|1.799811|0.048333|2.098475|2.269815|2.756139|2.953715|0.074521|2.686545|2.226355|3.600355|3.805144|4.745934|7.149797|7.256707|4.780583|3.835247|7.452690|3.210264|16.527939|17.555199|8.845531|8.942301|2.863638|1.836243|1.767185|1.570671|1.462366|1.501150|1.668960|2.292680|0.033623|0.036144|0.034166|0.039322|0.036832|0.045698|0.052865|0.041502|0.037744|0.076934|0.082048|0.074103|0.078445|0.118102|0.250559|0.088638|0.083226|0.081957|0.083610|0.500000|
|1.172403|1.272028|1.369123|1.466486|1.570541|1.557230|1.443573|1.361603|1.644553|0.045315|1.880780|1.950776|2.279095|2.582263|0.067803|2.464657|2.062981|3.456152|3.205441|3.609471|4.696379|5.424978|4.286832|3.424423|7.449985|3.300402|12.627002|8.857478|17.562995|6.925957|2.421286|1.576518|1.492992|1.348126|1.284296|1.336424|1.476959|2.077792|0.031107|0.032863|0.031689|0.036146|0.034615|0.040555|0.046024|0.039412|0.035805|0.062450|0.064932|0.072102|0.069968|0.089663|0.136350|0.082945|0.088867|0.088501|0.080139|0.173589|0.500000|
|1.190794|1.292034|1.380972|1.487354|1.578219|1.539980|1.424227|1.356438|1.602499|0.043697|1.827487|1.905327|2.216792|2.434198|0.062610|2.351676|1.983384|3.312463|2.967170|3.509277|4.575745|4.654840|3.564018|2.995615|5.913584|2.695510|10.093589|8.830930|17.548396|6.820650|2.386072|1.562835|1.496284|1.353319|1.281661|1.323144|1.455143|2.023356|0.031697|0.033484|0.031975|0.037029|0.035034|0.041594|0.046493|0.038519|0.035586|0.060384|0.064810|0.067303|0.068665|0.091321|0.149341|0.072308|0.071948|0.071958|0.068242|0.212909|0.300440|0.500000|
|1.304119|1.428792|1.546309|1.673610|1.798525|1.765166|1.619683|1.526728|1.854155|0.050697|2.157793|2.240505|2.666191|3.053807|0.077298|2.963002|2.401001|3.977056|3.898637|4.793127|6.651217|6.508386|4.666768|3.883419|7.213034|3.187701|12.509802|8.762062|17.583590|5.481806|2.737151|1.763041|1.660993|1.486132|1.410266|1.471611|1.640076|2.306355|0.034487|0.036600|0.035045|0.040844|0.038734|0.046445|0.053124|0.043828|0.039837|0.071416|0.077713|0.086319|0.086769|0.120331|0.212796|0.090293|0.082037|0.086806|0.079540|0.209796|0.301566|0.301328|0.500000|
|1.117493|1.190798|1.281564|1.388956|1.494758|1.466595|1.342803|1.264584|1.561879|0.042256|1.782389|1.928096|2.278030|2.405850|0.063530|2.156000|1.854899|3.033791|2.961108|3.273306|4.224547|5.073987|4.102707|3.226079|7.503886|3.314658|13.128441|8.851220|5.497781|17.580930|2.491842|1.622053|1.575481|1.417564|1.323564|1.350678|1.484958|2.035316|0.029618|0.031743|0.030236|0.033794|0.032008|0.038745|0.044505|0.036461|0.033079|0.065721|0.065467|0.059772|0.060816|0.081184|0.121359|0.079176|0.091600|0.080926|0.086172|0.215680|0.141313|0.140052|0.123010|0.500000|
|1.092709|1.168448|1.247607|1.345472|1.432000|1.399084|1.290991|1.226567|1.469354|0.039872|1.663281|1.769634|2.056895|2.185634|0.057292|2.028477|1.750661|2.899345|2.640095|2.985528|3.817259|4.240011|3.390884|2.776184|6.017388|2.745560|10.277217|8.839824|6.860792|17.552939|2.273950|1.495581|1.452717|1.317320|1.237483|1.263747|1.381411|1.897971|0.029096|0.030927|0.029466|0.033323|0.031530|0.037677|0.042376|0.034996|0.032200|0.057980|0.059639|0.056820|0.058041|0.076378|0.116588|0.068394|0.075731|0.069941|0.070669|0.213337|0.171093|0.203245|0.139899|0.300284|0.500000|
|1.082551|1.158241|1.244215|1.336046|1.433214|1.418855|1.311304|1.235719|1.509182|0.041293|1.712710|1.816266|2.119883|2.306772|0.061589|2.113505|1.815301|3.010794|2.825797|3.071874|3.921881|4.842345|4.027420|3.131086|7.704574|3.408806|13.074327|8.854629|6.860884|17.569552|2.316573|1.514819|1.456222|1.317945|1.244878|1.280729|1.406511|1.951935|0.028742|0.030552|0.029352|0.032807|0.031347|0.037065|0.042233|0.035821|0.032496|0.060174|0.060122|0.060011|0.059212|0.075978|0.111000|0.077706|0.096535|0.085240|0.084541|0.174399|0.206880|0.167689|0.140692|0.301162|0.300237|0.500000|
|2.123797|2.246096|2.667106|3.181662|4.003039|3.878914|3.045920|2.633544|4.691473|0.107824|5.841130|9.554183|8.050447|4.968459|0.130066|4.116128|4.297772|6.127795|4.003755|3.597669|2.963133|2.708838|2.873386|3.436393|4.451077|2.470832|4.112436|2.103725|1.942352|1.879665|26.093494|9.453764|7.655102|4.944059|4.116926|4.343558|5.829464|6.837384|0.053040|0.062942|0.058117|0.061623|0.057115|0.085282|0.135110|0.079085|0.064173|0.251617|0.202455|0.093780|0.109901|0.103161|0.075329|0.095499|0.060873|0.067849|0.075506|0.061744|0.050781|0.050239|0.057285|0.053991|0.048681|0.049434|0.500000|
|2.282043|2.320025|2.686040|3.225011|3.805203|3.462668|2.823007|2.559862|3.718767|0.086347|3.939760|4.941177|4.249984|3.179154|0.083894|2.902811|3.090704|4.751048|2.772483|2.655664|2.311931|2.124943|2.183749|2.464956|3.486765|1.929503|3.354049|1.770023|1.647079|1.616326|10.023744|8.937171|17.688173|8.933587|5.662582|4.986244|5.642526|5.701104|0.057006|0.069894|0.062117|0.063872|0.057824|0.089823|0.126543|0.071912|0.062617|0.122916|0.120785|0.069391|0.080889|0.077691|0.061148|0.067947|0.048897|0.052754|0.057972|0.052247|0.043079|0.043457|0.048041|0.046499|0.042611|0.042445|0.232864|0.500000|
|2.448924|2.352127|2.638265|3.030781|3.320168|3.062663|2.661741|2.505041|3.093214|0.074275|2.963863|3.291989|2.829480|2.327755|0.062964|2.225687|2.425741|3.934541|2.068650|1.995867|1.787844|1.670457|1.712496|1.891514|2.801303|1.567361|2.698959|1.442820|1.362579|1.339107|5.730327|5.629079|8.934856|17.724589|8.890677|5.651757|4.921530|4.919970|0.061299|0.076902|0.067702|0.063732|0.058241|0.084750|0.100943|0.068136|0.062425|0.079812|0.079103|0.055111|0.061893|0.058061|0.047917|0.052701|0.040417|0.043160|0.046571|0.042176|0.035979|0.036321|0.039498|0.038334|0.035660|0.035474|0.116822|0.215768|0.500000|
|2.880510|2.662384|3.013584|3.273199|3.519227|3.443866|3.149104|2.968273|3.381885|0.082685|2.948231|3.027492|2.507507|2.155286|0.059517|2.130984|2.420411|4.068114|1.882797|1.791434|1.602098|1.508546|1.562279|1.734757|2.575525|1.459789|2.441377|1.302299|1.248862|1.208676|4.930667|4.941594|5.657845|8.898776|17.722509|8.934679|5.620708|5.680712|0.070587|0.090100|0.083521|0.069125|0.066051|0.087058|0.098291|0.081527|0.074744|0.068930|0.068098|0.053576|0.058357|0.051881|0.042766|0.049011|0.037755|0.040813|0.043070|0.037613|0.033281|0.033262|0.036339|0.034287|0.032196|0.032337|0.093121|0.124222|0.213406|0.500000|
|3.154637|3.054231|3.722368|3.912203|4.503965|5.040846|4.670493|4.018186|5.087239|0.123919|3.866552|3.669149|2.852687|2.502091|0.070414|2.540253|3.068145|5.264691|2.104271|1.955607|1.718143|1.618601|1.700928|1.927890|2.790721|1.597615|2.589130|1.367069|1.323102|1.256445|5.671060|5.666722|4.987392|5.659915|8.934694|17.701906|8.957622|9.789924|0.074931|0.093775|0.094860|0.076278|0.076875|0.095642|0.117066|0.123926|0.099206|0.076249|0.074772|0.063810|0.067850|0.056470|0.045307|0.055212|0.040987|0.045397|0.047034|0.039158|0.035437|0.034973|0.038837|0.035385|0.033275|0.033813|0.099202|0.108069|0.124163|0.215816|0.500000|
|2.798369|2.930887|3.736966|3.930715|4.998366|6.870132|6.016277|4.370397|9.393055|0.240080|5.758512|4.865363|3.539824|3.192848|0.092799|3.300916|4.327512|7.492168|2.550510|2.288793|1.967067|1.857023|1.991182|2.322825|3.240296|1.875523|2.922834|1.520245|1.477835|1.381446|6.779600|5.874787|4.350620|4.113101|4.938246|7.665503|9.621476|25.969217|0.067118|0.079567|0.082611|0.073678|0.076078|0.092347|0.127891|0.175915|0.106223|0.092034|0.088020|0.082465|0.084202|0.065459|0.050962|0.067758|0.047485|0.054211|0.055276|0.043205|0.039744|0.038637|0.043756|0.038713|0.036273|0.037352|0.111439|0.099363|0.093002|0.116550|0.232580|0.500000|
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