Version2.1
2020-12-27T18:53:51Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
09-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCOc1ccc(cc1)N(CC(=O)Nc2ccccc2C(=O)N3CCCCC3)S(=O)(=O)C C22399540
RHF
6-31G(d)
(6D,7F)
CCCOc1ccc(cc1)N(CC(=O)Nc2ccccc2C(=O)N3CCCCC3)S(=O)(=O)C
C01[X(C24H31N3O5S1)]
186
C1
561
CCCOc1ccc(cc1)N(S(=O)(=O)C)CC(=O)Nc1ccccc1C(=O)N1CCCCC1
CCCOc1ccc(cc1)N(S(=O)(=O)C)CC(=O)Nc1ccccc1C(=O)N1CCCCC1
CCCOc1ccc(cc1)N(CC(=O)Nc2ccccc2C(=O)N3CCCCC3)[S](C)(=O)=O
InChIKey=LRJSVKGMJMZNFF-UHFFFAOYSA-N
InChI=1S/C24H31N3O5S/c1-3-17-32-20-13-11-19(12-14-20)27(33(2,30)31)18-23(28)25-22-10-6-5-9-21(22)24(29)26-15-7-4-8-16-26/h5-6,9-14H,3-4,7-8,15-18H2,1-2H3,(H,25,28)
InChI=1/C24H31N3O5S/c1-3-17-32-20-13-11-19(12-14-20)27(33(2,30)31)18-23(28)25-22-10-6-5-9-21(22)24(29)26-15-7-4-8-16-26/h5-6,9-14H,3-4,7-8,15-18H2,1-2H3,(H,25,28)/f/h25H
CCCOc1ccc(cc1)N(CC(=O)Nc2ccccc2C(=O)N3CCCCC3)S(=O)(=O)C
C01[X(C24H31N3O5S1)]
186
C01
561
CCCOc1ccc(cc1)N(S(=O)(=O)C)CC(=O)Nc1ccccc1C(=O)N1CCCCC1
CCCO[C]1[CH][CH][C]([CH][CH]1)N(S(=O)(=O)C)CC(=O)N[C]1[CH][CH][CH][CH][C]1C(=O)N1CCCCC1
CCCO[C]1[CH][CH][C]([CH][CH]1)N(CC(=O)N[C]2[CH][CH][CH][CH][C]2C(=O)N3CCCCC3)[S](C)(=O)=O
InChIKey=LRJSVKGMJMZNFF-UHFFFAOYSA-N
InChI=1S/C24H31N3O5S/c1-3-17-32-20-13-11-19(12-14-20)27(33(2,30)31)18-23(28)25-22-10-6-5-9-21(22)24(29)26-15-7-4-8-16-26/h5-6,9-14H,3-4,7-8,15-18H2,1-2H3,(H,25,28)
InChI=1/C24H31N3O5S/c1-3-17-32-20-13-11-19(12-14-20)27(33(2,30)31)18-23(28)25-22-10-6-5-9-21(22)24(29)26-15-7-4-8-16-26/h5-6,9-14H,3-4,7-8,15-18H2,1-2H3,(H,25,28)/f/h25H
3620.8586660624
-1862.0242695
1-A
21402.2895
126
435
561
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.10994 0.13579 0.13783 0.14683 0.20677 0.21559 0.22502 0.22692 0.22850 0.23899 0.24961 0.25166 0.25295 0.26627 0.27291 0.27334 0.28305 0.28495 0.28641 0.29064 0.29637 0.29898 0.29983 0.30199 0.30453 0.31060 0.31441 0.31958 0.32156 0.32428 0.32543 0.32766 0.33470 0.33607 0.33627 0.33747 0.34235 0.34742 0.35334 0.35624 0.36183 0.36682 0.37579 0.37823 0.38595 0.39297 0.39789 0.40182 0.41099 0.41916 0.42089 0.43573 0.44096 0.44712 0.45174 0.45859 0.46517 0.47320 0.48719 0.50111 0.50865 0.51994 0.52806 0.53505 0.53954 0.55039 0.56008 0.57533 0.58989 0.60141 0.62044 0.64514 0.65867 0.67756 0.68257 0.69707 0.70056 0.70279 0.71002 0.71484 0.72246 0.73204 0.73668 0.73788 0.73915 0.74540 0.75034 0.75413 0.75963 0.76212 0.76485 0.77159 0.77388 0.77816 0.78472 0.79454 0.80001 0.80776 0.80891 0.81452 0.81767 0.82529 0.82794 0.83343 0.83606 0.83950 0.84595 0.85082 0.85275 0.86007 0.86573 0.87834 0.88393 0.88543 0.90019 0.90682 0.91066 0.92238 0.92899 0.93413 0.94135 0.94844 0.94912 0.95614 0.97045 0.97371 0.97671 0.98083 0.98907 0.99653 1.00153 1.01552 1.01708 1.03260 1.03696 1.04641 1.05534 1.06232 1.07165 1.07493 1.08032 1.08913 1.09247 1.09637 1.10280 1.10761 1.11258 1.11372 1.11970 1.12194 1.12624 1.12713 1.13371 1.13492 1.14001 1.14501 1.15015 1.15303 1.15353 1.15774 1.15974 1.16525 1.16608 1.16934 1.17888 1.18133 1.18448 1.18978 1.19561 1.20004 1.20235 1.20510 1.21001 1.21411 1.21806 1.22551 1.22622 1.23332 1.24045 1.24337 1.24739 1.25064 1.25531 1.25694 1.27162 1.28464 1.28933 1.29875 1.29964 1.31151 1.32758 1.33997 1.34418 1.35005 1.36546 1.37128 1.37746 1.38410 1.39630 1.40947 1.41407 1.42142 1.42994 1.44530 1.45063 1.45224 1.46395 1.46794 1.47550 1.50308 1.50509 1.51275 1.51872 1.53040 1.53630 1.55459 1.56640 1.57736 1.58631 1.60152 1.61635 1.61789 1.62538 1.62997 1.63813 1.64122 1.66153 1.66573 1.67056 1.69106 1.69831 1.69965 1.70319 1.71490 1.72715 1.73386 1.74175 1.76246 1.76456 1.76628 1.77088 1.78445 1.78777 1.80235 1.81136 1.82103 1.83354 1.84229 1.85347 1.86875 1.88527 1.90527 1.93441 1.95161 1.97513 1.99065 1.99713 2.00524 2.01147 2.02667 2.04967 2.05609 2.05865 2.07624 2.08736 2.09426 2.09886 2.11537 2.11948 2.12525 2.12625 2.13061 2.14086 2.14455 2.15223 2.15840 2.16129 2.16749 2.17496 2.17725 2.18400 2.19584 2.20663 2.20911 2.22821 2.23422 2.23946 2.24110 2.24927 2.25872 2.26533 2.27122 2.28120 2.28551 2.28588 2.29523 2.30459 2.30702 2.31263 2.31590 2.32353 2.33350 2.34074 2.35530 2.36688 2.36889 2.38246 2.39892 2.41088 2.42015 2.42049 2.42992 2.43525 2.44674 2.45082 2.45927 2.46241 2.47060 2.48576 2.49201 2.50139 2.50481 2.50539 2.51144 2.51759 2.52213 2.55471 2.55892 2.56665 2.57359 2.58718 2.60476 2.61090 2.61786 2.62723 2.63507 2.64558 2.64882 2.66340 2.67048 2.67974 2.68783 2.69151 2.69615 2.70270 2.70430 2.71614 2.73833 2.74430 2.75021 2.75209 2.76995 2.77508 2.78046 2.79053 2.81634 2.84464 2.85834 2.89853 2.91641 2.92090 2.92390 2.94143 2.94523 2.94835 2.96873 2.98434 2.99819 3.00513 3.02428 3.03393 3.03743 3.03951 3.04490 3.06687 3.08125 3.08549 3.10501 3.10967 3.11415 3.12872 3.14195 3.16175 3.17394 3.18504 3.20071 3.21033 3.22433 3.25445 3.31283 3.34428 3.36558 3.37951 3.39156 3.40919 3.45531 3.53158 3.56601 3.62688 3.72509 3.85310 3.85871 4.24108 4.40289 4.43989 4.49909 4.50601 4.51189 4.53131 4.54350 4.55823 4.57154 4.58252 4.60203 4.61227 4.63256 4.64933 4.66303 4.68170 4.68451 4.72795 4.75824 4.77398 4.79815 4.80752 4.84419 4.89228 4.93306 4.95457 4.95813 4.99168 5.03947 5.06080 5.22539 5.24563
11.47522
0.8408 -6.9704 1.7153
7.2274
|XX|YY|ZZ|XY|XZ|YZ|
-179.0307 -208.7842 -191.7832 -6.3747 -12.6113 12.3692
|XX|YY|ZZ|XY|XZ|YZ|
14.1687 -15.5848 1.4161 -6.3747 -12.6113 12.3692
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-0.1346 -79.0271 4.0224 -10.7834 -90.1475 -54.5098 -8.4682 24.5633 37.4338 -81.7155
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-17113.6795 -8254.1553 -2639.2239 -109.6890 -54.0271 -109.3452 173.1592 -115.9090 -50.6802 -4014.1461 -3237.8158 -1721.6202 132.9640 -75.0349 -14.0122
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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|
5.1856 13.8249 20.2361 25.7000 37.9157 47.8758 55.7892 55.9816 59.4239 75.3903 82.3247 90.5996 95.6010 96.7914 107.7649 127.0706 154.2546 172.2578 194.1233 203.0728 230.7272 242.1154 250.2583 253.7260 255.4977 259.6080 282.2652 303.7882 316.1891 334.1578 338.2150 361.6219 376.7463 415.5439 420.3277 429.7218 436.1809 463.3924 469.3765 476.4461 480.5003 489.2849 530.7905 544.5575 556.3714 577.1099 583.0600 602.9487 618.9866 630.9246 635.9360 669.0057 686.8087 706.0186 721.7737 738.1800 770.6971 794.6620 808.3331 823.6337 829.3982 859.2831 866.8576 881.0115 888.6611 891.0369 903.4428 924.2938 926.8158 934.0002 945.6923 961.2282 973.0250 986.2595 989.6689 993.2482 1000.9067 1048.5360 1051.8694 1085.0748 1091.5436 1094.1579 1097.3541 1102.6745 1107.4016 1109.4760 1116.4216 1124.7255 1126.9540 1143.1567 1149.7039 1154.0361 1178.8203 1197.5410 1204.6203 1219.5391 1244.4895 1245.7982 1253.9831 1256.2798 1259.2009 1279.8260 1292.1674 1298.9993 1303.3007 1305.9884 1310.5098 1329.6564 1373.4205 1376.4403 1377.5235 1394.7551 1400.3325 1414.9059 1425.5060 1437.4823 1441.8970 1450.4500 1451.8190 1467.8823 1471.2123 1480.7077 1490.9352 1523.9260 1526.5941 1528.5680 1533.5750 1552.5025 1554.7393 1567.3973 1578.0773 1588.5222 1594.6186 1600.8163 1604.0681 1610.8884 1617.3599 1627.3772 1633.2145 1638.6210 1639.7773 1645.1468 1645.5897 1650.4105 1655.1847 1662.4978 1674.5242 1695.9601 1721.6618 1771.3684 1786.7227 1807.6824 1814.4575 1878.2352 1979.6817 3186.3134 3197.2545 3198.2694 3201.0055 3203.9437 3207.1962 3209.3486 3220.8053 3234.7326 3240.3933 3243.0306 3247.7563 3248.5464 3252.6897 3256.8509 3273.6808 3274.6660 3321.1358 3344.1556 3354.6222 3354.8684 3355.2209 3365.9896 3366.2490 3378.1132 3392.9379 3396.6643 3408.3772 3440.6856 3451.8892 3825.9529
5.0137 5.2884 4.6331 4.4709 4.3796 4.7585 3.5916 3.7669 4.6051 5.3927 5.8963 4.4076 4.7978 2.1866 5.2932 5.0629 2.8434 4.7435 3.0956 4.5357 3.7133 1.1203 2.5176 2.4479 1.8804 3.5297 3.7958 2.8867 6.0041 3.7501 4.3852 3.4376 2.8415 5.5047 4.4513 5.1023 3.8006 2.5249 3.1861 3.0882 5.0877 3.5310 4.4930 4.0713 3.2954 5.6673 2.6997 4.7664 2.9508 3.0564 2.7842 5.9122 4.5823 6.5586 1.2531 4.7848 4.3261 5.3862 4.2850 4.5264 1.0851 1.7500 4.2609 3.1450 1.6840 2.9004 5.5050 4.1531 1.2454 1.4650 2.1784 2.6384 2.6032 1.6960 1.1721 2.9412 1.4576 5.0000 1.3321 1.3649 2.3062 1.5212 1.4071 1.3784 1.5150 2.2473 2.8241 2.2308 1.3275 2.7050 2.2701 1.7026 3.7310 2.6768 1.7110 2.7301 2.4157 2.5387 2.8059 5.5692 1.7956 3.2737 1.4306 1.2284 1.6008 1.9032 2.2640 1.6709 2.0646 2.6548 1.8604 1.2033 1.3171 1.6532 4.5478 1.4307 1.6180 1.0766 1.3929 4.1426 1.3644 1.9233 1.2949 1.4172 1.2459 1.4519 1.5025 1.4564 1.3862 1.2523 2.6232 1.5026 2.4168 1.0501 1.0524 1.0978 2.2625 1.1008 1.0914 1.0523 1.1169 1.0408 1.1926 1.9002 1.1057 1.2291 1.2090 2.1136 2.3183 6.5650 3.8864 5.2728 5.4621 8.0307 9.4013 1.0702 1.0482 1.0710 1.0695 1.0453 1.0631 1.0760 1.0619 1.1070 1.0921 1.1033 1.0316 1.1056 1.1045 1.0658 1.1012 1.1064 1.1007 1.1065 1.1085 1.0916 1.0931 1.0878 1.0909 1.0925 1.0979 1.0952 1.0909 1.0952 1.0941 1.0790
0.0001 0.0006 0.0011 0.0017 0.0037 0.0064 0.0066 0.0070 0.0096 0.0181 0.0235 0.0213 0.0258 0.0121 0.0362 0.0482 0.0399 0.0829 0.0687 0.1102 0.1165 0.0387 0.0929 0.0928 0.0723 0.1402 0.1782 0.1570 0.3537 0.2467 0.2955 0.2649 0.2376 0.5600 0.4634 0.5551 0.4260 0.3194 0.4136 0.4130 0.6921 0.4981 0.7458 0.7113 0.6010 1.1121 0.5407 1.0209 0.6661 0.7168 0.6634 1.5590 1.2735 1.9262 0.3846 1.5362 1.5140 2.0040 1.6496 1.8091 0.4398 0.7613 1.8864 1.4383 0.7836 1.3567 2.6473 2.0905 0.6303 0.7530 1.1479 1.4363 1.4521 0.9720 0.6764 1.7096 0.8604 3.2388 0.8684 0.9468 1.6190 1.0730 0.9983 0.9874 1.0947 1.6299 2.0739 1.6627 0.9933 2.0827 1.7679 1.3360 3.0547 2.2617 1.4629 2.3923 2.2044 2.3215 2.5996 5.1786 1.6775 3.1593 1.4073 1.2212 1.6020 1.9126 2.2909 1.7405 2.2946 2.9634 2.0800 1.3792 1.5217 1.9500 5.4448 1.7418 1.9819 1.3345 1.7299 5.2590 1.7399 2.4845 1.6959 1.9392 1.7107 1.9987 2.0820 2.0682 1.9742 1.8127 3.8489 2.2339 3.6208 1.5855 1.5955 1.6785 3.4870 1.7177 1.7151 1.6647 1.7694 1.6597 1.9027 3.0495 1.7848 2.0015 1.9974 3.5819 4.0487 12.1368 7.3099 10.1516 10.5951 16.6919 21.7084 6.4019 6.3135 6.4546 6.4567 6.3219 6.4426 6.5297 6.4900 6.8248 6.7563 6.8365 6.4109 6.8741 6.8847 6.6608 6.9535 6.9904 7.1534 7.2906 7.3495 7.2389 7.2502 7.2613 7.2834 7.3457 7.4468 7.4450 7.4668 7.6390 7.6808 9.3053
0.0619 0.4783 0.5696 0.0063 2.1339 4.3410 0.7594 3.9899 1.0120 1.2510 1.1171 0.2361 2.3181 1.0631 1.0555 7.5732 2.5384 4.0547 0.8956 0.1112 1.1454 0.7229 0.5503 4.0971 3.9581 3.0115 2.1736 5.0945 10.6121 4.0099 3.5192 3.9195 1.8188 3.9311 2.5480 2.8690 5.0447 19.1379 5.7883 2.5007 25.2750 3.6195 29.4014 0.2600 33.6682 31.0620 17.0808 32.7370 43.1859 25.5047 3.3781 8.3247 11.1351 3.4935 91.1918 6.6872 10.7650 7.0671 29.0806 26.4287 1.1770 60.9966 84.9170 2.9500 2.3724 5.0757 63.3691 2.7469 0.3328 7.1466 15.0797 6.2938 153.0893 5.3267 18.2792 1.8527 2.8921 27.7393 6.6501 0.3982 49.4324 66.2654 1.9567 11.2287 4.8464 0.7860 4.5807 28.3331 0.4453 1.1094 3.3498 0.6810 82.7134 16.9491 12.4380 56.5592 18.2036 91.0765 104.0891 204.4248 19.2206 12.2327 1.0315 44.0234 2.6690 1.5665 106.7830 39.2003 43.0754 164.8965 97.9085 0.6610 18.8097 198.8685 428.0896 95.6365 94.3467 0.1557 7.5287 240.1141 5.2057 57.3541 0.3826 7.4255 16.3025 0.5407 6.7953 33.7647 1.1828 5.8983 3.2878 43.4392 371.4477 2.2856 4.8806 5.8151 78.4569 0.5276 4.1665 0.8355 9.6207 5.8199 4.1685 23.4406 4.3856 33.9409 115.6364 237.5665 479.2082 20.0529 245.5530 67.7224 74.7257 324.5229 224.9306 23.4101 4.1057 33.4839 3.3915 56.4498 24.0713 58.5091 24.3816 15.0637 66.5251 45.1196 2.1027 0.0550 123.3616 16.3873 52.4335 108.7728 5.3654 1.7791 3.1063 19.8318 4.4030 0.7705 13.5430 19.9724 26.1070 7.8370 12.5546 1.0202 0.5534 130.0964
1.6681 1.7253 0.7315 0.6322 0.6442 1.2084 2.0801 2.1013 0.7757 1.6142 1.5523 1.7585 1.2431 1.2082 2.7749 2.2789 0.1440 1.3756 1.9839 1.1859 2.9631 0.7029 0.2580 0.7820 0.4087 1.0809 1.2402 0.4730 2.0153 1.8167 1.4358 1.6160 2.3428 1.2075 0.8406 3.2216 0.3566 0.4563 0.3222 0.1778 3.1343 1.0073 2.5438 0.5502 1.4254 2.5424 1.0761 1.6977 2.3834 3.0852 1.3178 2.3835 2.8962 6.5126 7.7685 1.6671 14.7637 1.6666 2.3522 9.2753 0.1505 5.3250 6.8688 7.6306 2.5629 3.9804 3.3135 14.5957 2.5203 1.4206 6.8942 0.8273 3.7383 14.3235 0.1890 1.4716 2.0091 9.5566 1.6991 1.8125 11.4234 6.4806 0.7038 3.2419 1.5650 0.8001 9.5034 3.5068 0.5249 1.3689 25.7102 3.9284 5.1785 2.3936 0.6681 28.4113 10.9361 8.4871 9.4073 3.8820 3.8009 1.6309 6.2262 2.9906 2.2197 3.7918 6.6107 6.2267 11.6124 5.3097 20.5419 0.2034 10.6693 21.4290 15.9451 5.7352 8.4274 24.1807 0.9315 8.7038 1.6277 17.4158 0.1816 1.3719 0.2941 2.3495 2.1338 3.8697 3.5885 1.7229 3.0079 1.8574 13.8658 15.5291 13.3591 8.4279 4.5103 17.2950 16.3737 29.8183 7.5231 21.1850 5.2409 11.5683 0.3597 5.6042 6.2334 2.2284 6.1013 4.0435 29.0220 44.3955 71.5773 23.8167 18.7897 61.5935 5.3468 9.7898 129.9630 163.3831 94.1430 121.2990 77.9099 98.7330 152.1517 79.7313 113.2666 44.2423 68.8592 55.7326 114.6933 8.1361 50.0813 90.6908 40.1326 35.2473 70.6327 65.7428 48.1763 76.5015 206.5942 113.6035 61.7887 57.3435 66.8866 51.3077
0.7313 0.7494 0.6380 0.7407 0.7339 0.7439 0.7477 0.7205 0.7488 0.7001 0.7248 0.7486 0.7407 0.7307 0.7179 0.7473 0.6298 0.3339 0.7484 0.1575 0.1783 0.3636 0.6656 0.7349 0.7339 0.6035 0.6338 0.7129 0.2195 0.7136 0.7486 0.2383 0.3794 0.6496 0.6370 0.7486 0.5761 0.6398 0.6024 0.4201 0.5791 0.0922 0.7315 0.6971 0.4331 0.5977 0.7498 0.7405 0.6806 0.2870 0.5206 0.1850 0.5646 0.7466 0.1324 0.7166 0.0043 0.5087 0.2297 0.1342 0.5084 0.1417 0.1909 0.1580 0.3373 0.2263 0.2039 0.0681 0.7121 0.4844 0.2765 0.5616 0.7500 0.2670 0.7493 0.6784 0.6959 0.2447 0.4877 0.6806 0.4046 0.6235 0.1711 0.6528 0.7461 0.7193 0.4859 0.7500 0.4810 0.7369 0.1897 0.4040 0.5121 0.6124 0.3739 0.5993 0.1557 0.6683 0.1890 0.3277 0.3219 0.5176 0.3998 0.3040 0.7478 0.3886 0.1405 0.1876 0.1903 0.2527 0.1034 0.7467 0.7111 0.3925 0.1519 0.4325 0.3323 0.7487 0.6233 0.5733 0.4210 0.3713 0.7446 0.6789 0.5611 0.5317 0.5278 0.3191 0.7491 0.7401 0.2215 0.4804 0.7466 0.6870 0.7500 0.7431 0.3655 0.7500 0.7360 0.7152 0.7378 0.7492 0.6640 0.1272 0.4439 0.3808 0.6194 0.5073 0.3207 0.7468 0.4383 0.7288 0.4875 0.2869 0.2856 0.3272 0.6816 0.5311 0.2293 0.0200 0.2424 0.3878 0.1616 0.7498 0.1311 0.7375 0.0355 0.7499 0.4955 0.0609 0.5423 0.7363 0.4797 0.6920 0.7492 0.7167 0.2472 0.6675 0.5283 0.7043 0.1416 0.2106 0.3658 0.1663 0.2099 0.1169
0.8448 0.8568 0.7790 0.8511 0.8465 0.8532 0.8556 0.8376 0.8564 0.8236 0.8405 0.8562 0.8510 0.8444 0.8358 0.8554 0.7729 0.5006 0.8561 0.2722 0.3026 0.5333 0.7992 0.8472 0.8465 0.7527 0.7758 0.8324 0.3600 0.8329 0.8562 0.3849 0.5501 0.7876 0.7783 0.8562 0.7310 0.7804 0.7519 0.5917 0.7334 0.1688 0.8449 0.8215 0.6044 0.7482 0.8570 0.8509 0.8100 0.4461 0.6847 0.3123 0.7217 0.8549 0.2338 0.8349 0.0086 0.6743 0.3736 0.2366 0.6741 0.2483 0.3206 0.2729 0.5044 0.3691 0.3388 0.1275 0.8318 0.6526 0.4333 0.7193 0.8571 0.4215 0.8567 0.8084 0.8207 0.3932 0.6557 0.8100 0.5761 0.7681 0.2922 0.7899 0.8546 0.8367 0.6540 0.8571 0.6495 0.8485 0.3190 0.5755 0.6773 0.7596 0.5443 0.7494 0.2694 0.8011 0.3179 0.4936 0.4870 0.6821 0.5712 0.4663 0.8557 0.5597 0.2465 0.3159 0.3198 0.4035 0.1874 0.8550 0.8312 0.5638 0.2638 0.6039 0.4988 0.8563 0.7679 0.7288 0.5925 0.5416 0.8536 0.8087 0.7189 0.6943 0.6909 0.4838 0.8565 0.8507 0.3626 0.6490 0.8549 0.8145 0.8571 0.8526 0.5354 0.8571 0.8479 0.8339 0.8491 0.8566 0.7981 0.2256 0.6149 0.5515 0.7649 0.6731 0.4857 0.8550 0.6095 0.8431 0.6554 0.4459 0.4443 0.4931 0.8107 0.6938 0.3731 0.0392 0.3902 0.5589 0.2782 0.8570 0.2318 0.8489 0.0686 0.8571 0.6626 0.1147 0.7033 0.8481 0.6484 0.8179 0.8566 0.8350 0.3963 0.8006 0.6914 0.8265 0.2481 0.3480 0.5357 0.2852 0.3470 0.2093
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
6 6 6 8 6 6 6 6 6 6 7 6 6 8 7 6 6 6 6 6 6 6 8 7 6 6 6 6 6 16 8 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
14151.9768 27279.8003 34720.7685
0.99993 0.00935 0.00677 -0.00942 0.99990 0.01064 -0.00667 -0.01071 0.99992
1
0.00612 0.00318 0.00249
0.12753 0.06616 0.05198
7.46 19.89 29.12 36.98 54.55 68.88 80.27 80.54 85.50 108.47 118.45 130.35 137.55 139.26 155.05 182.83 221.94 247.84 279.30 292.18 331.96 348.35 360.07 365.06 367.60 373.52 406.12 437.08 454.93 480.78 486.62 520.29 542.05 597.88 604.76 618.27 627.57 666.72 675.33 685.50 691.33 703.97 763.69 783.50 800.49 830.33 838.89 867.51 890.58 907.76 914.97 962.55 988.16 1015.80 1038.47 1062.08 1108.86 1143.34 1163.01 1185.03 1193.32 1236.32 1247.21 1267.58 1278.59 1282.00 1299.85 1329.85 1333.48 1343.82 1360.64 1382.99 1399.97 1419.01 1423.91 1429.06 1440.08 1508.61 1513.41 1561.18 1570.49 1574.25 1578.85 1586.50 1593.30 1596.29 1606.28 1618.23 1621.44 1644.75 1654.17 1660.40 1696.06 1722.99 1733.18 1754.64 1790.54 1792.43 1804.20 1807.51 1811.71 1841.38 1859.14 1868.97 1875.16 1879.03 1885.53 1913.08 1976.05 1980.39 1981.95 2006.74 2014.77 2035.73 2050.99 2068.22 2074.57 2086.87 2088.84 2111.96 2116.75 2130.41 2145.12 2192.59 2196.43 2199.27 2206.47 2233.70 2236.92 2255.14 2270.50 2285.53 2294.30 2303.22 2307.90 2317.71 2327.02 2341.43 2349.83 2357.61 2359.27 2367.00 2367.64 2374.57 2381.44 2391.96 2409.27 2440.11 2477.09 2548.60 2570.70 2600.85 2610.60 2702.36 2848.32 4584.39 4600.14 4601.60 4605.53 4609.76 4614.44 4617.54 4634.02 4654.06 4662.20 4666.00 4672.80 4673.93 4679.89 4685.88 4710.10 4711.51 4778.37 4811.49 4826.55 4826.91 4827.41 4842.91 4843.28 4860.35 4881.68 4887.04 4903.89 4950.38 4966.50 5504.69
0.572193
0.602358
0.603302
0.505013
-1861.452077
-1861.421912
-1861.420967
-1861.519257
3.296663D-04
MUNgauss
RevisionA2.0
retrievium
27-Dec-2020
DUDE CCCOc1ccc(cc1)N(CC(=O)Nc2ccccc2C(=O)N3CCCCC3)S(=O)(=O)C C22399540
RHF
6-31G(d)
(6D,10F)
C1
473.198443
|X|Y|Z|
115.024115 78.164714 45.409410
74.184841
23
|36.858105|
|12.466242|36.858105|
|7.538450|12.548459|36.858105|
|5.100130|8.061931|13.541580|73.516695|
|3.888092|5.225359|7.976545|25.183612|36.858105|
|3.146801|4.086848|5.246568|14.599448|13.670072|36.858105|
|2.616814|3.200418|3.982116|9.434565|7.942673|13.834455|36.858105|
|2.519676|2.972677|3.779951|8.206387|6.840878|7.912929|13.686447|36.858105|
|2.854141|3.334927|4.500048|9.241052|7.923372|6.875828|7.961596|13.774818|36.858105|
|3.599094|4.394790|6.691952|13.996849|13.728809|7.925932|6.888311|7.918383|13.724633|36.858105|
|2.123976|2.429588|2.950546|6.090888|4.515020|5.140560|7.825835|13.274984|7.729901|5.103939|53.358707|
|1.953919|2.206437|2.622070|5.308723|3.753618|4.200439|5.773576|7.656458|5.665376|4.149102|17.884454|36.858105|
|1.928435|2.131298|2.537295|4.935465|3.401079|3.525703|4.370639|5.801720|5.302014|3.956144|10.372500|12.464091|36.858105|
|2.021687|2.210613|2.670012|5.070860|3.497415|3.450770|4.130102|5.710773|5.936258|4.309565|9.309032|7.951105|15.936055|73.516695|
|1.766598|1.933457|2.247361|4.326781|2.873937|2.988630|3.551857|4.265972|3.956684|3.212423|7.032565|7.947771|14.019521|14.928055|53.358707|
|1.670833|1.796027|2.062792|3.872795|2.502123|2.530980|2.878596|3.369372|3.304973|2.802522|5.223970|5.057448|7.681535|11.646959|18.448171|36.858105|
|1.638298|1.737406|1.996542|3.678820|2.359067|2.334619|2.618831|3.106245|3.165656|2.694761|4.767058|4.250637|6.318029|11.598942|10.613441|13.683711|36.858105|
|1.525070|1.595856|1.806546|3.282656|2.059381|2.022672|2.216403|2.554247|2.629782|2.320342|3.805160|3.255955|4.343601|8.016690|7.009083|7.924904|13.789044|36.858105|
|1.451584|1.517107|1.696145|3.086033|1.912548|1.891192|2.051404|2.303109|2.342630|2.110235|3.384120|2.911280|3.688221|6.481998|6.177351|6.819082|7.910743|13.746696|36.858105|
|1.476092|1.557619|1.738620|3.201588|1.988713|1.992643|2.170486|2.406357|2.400700|2.163959|3.537836|3.135803|3.914894|6.503527|7.032931|7.905000|6.890523|7.996602|13.806256|36.858105|
|1.580728|1.691600|1.909607|3.573188|2.259084|2.293580|2.548699|2.854556|2.791149|2.462153|4.272607|3.997430|5.181155|8.024287|10.723714|13.600023|7.903721|6.872252|7.889323|13.691597|36.858105|
|1.569305|1.696148|1.897218|3.603409|2.267285|2.353786|2.613596|2.824760|2.681667|2.399403|4.185067|3.963013|4.613065|6.840512|9.099762|7.546760|5.019377|4.456029|5.034086|7.601707|12.665410|36.858105|
|1.537417|1.675875|1.872806|3.608727|2.287824|2.433105|2.758294|2.948994|2.703972|2.391523|4.493484|4.395601|4.766885|6.753635|9.345865|6.475644|4.447258|3.828540|4.087094|5.481668|8.095276|15.718031|73.516695|
|1.560329|1.678562|1.854033|3.496315|2.157395|2.221700|2.398838|2.529839|2.438505|2.249843|3.612141|3.256468|3.652238|5.678298|6.425671|5.229139|3.962553|3.751890|4.389983|6.364980|7.742832|14.040768|15.088518|53.358707|
|1.498988|1.620069|1.764851|3.356086|2.047975|2.143058|2.295568|2.347914|2.226851|2.083755|3.324954|2.941152|3.099757|4.819818|5.162286|3.888693|3.096171|2.934132|3.321783|4.365564|5.014310|7.870979|12.536498|17.748448|36.858105|
|1.629344|1.779342|1.930274|3.706841|2.245739|2.365636|2.491478|2.482874|2.348131|2.238433|3.412664|2.962695|3.022116|4.725780|4.784436|3.427114|2.781556|2.591101|2.821583|3.503970|4.061156|5.678693|9.621051|10.499652|12.473822|36.858105|
|1.728693|1.870792|2.020642|3.813550|2.274195|2.329844|2.389630|2.393966|2.336139|2.277107|3.204931|2.707626|2.835364|4.586755|4.370851|3.230988|2.708005|2.570438|2.808501|3.411254|3.788200|4.761616|7.482079|8.929871|7.579919|12.445046|36.858105|
|1.817642|1.953108|2.148545|4.002185|2.415807|2.418906|2.496092|2.582144|2.580810|2.492555|3.457633|2.948439|3.251723|5.330835|5.093582|3.930224|3.267832|3.107302|3.422313|4.222685|4.707962|5.573890|7.978694|10.521373|6.562642|7.562164|12.446769|36.858105|
|1.637464|1.744544|1.922925|3.566603|2.172868|2.183899|2.302602|2.433147|2.419878|2.280333|3.372276|2.934786|3.350217|5.457839|5.562380|4.661867|3.796481|3.731596|4.409567|6.001649|6.382447|7.627004|9.506006|17.743480|7.799121|6.512636|7.518669|12.442284|36.858105|
|1.942538|2.175052|2.590314|5.160734|3.627241|3.936868|5.233503|7.140954|5.679934|4.113679|15.721783|7.131491|5.600796|10.005588|5.629013|3.312718|3.213706|2.622787|2.299425|2.335272|2.721218|2.600399|4.934288|3.072636|2.085062|2.096668|1.979261|2.125936|2.117100|388.023441|
|1.715574|1.891884|2.204089|4.312425|2.922082|3.147250|3.997833|5.018354|4.235527|3.256117|10.519012|6.921030|5.824797|9.855762|6.163152|3.622651|3.532753|2.851355|2.479234|2.509100|2.931289|2.765941|5.333916|3.193025|2.153650|2.111504|1.965024|2.111183|2.157784|94.571872|73.516695|
|2.071033|2.293304|2.771056|5.366631|3.749043|3.796187|4.655280|6.388537|6.172036|4.497188|10.219503|5.175411|4.741805|9.516625|4.865014|3.027275|3.065573|2.550413|2.210777|2.197543|2.499727|2.342559|4.319641|2.818712|1.900710|1.916348|1.849528|2.006908|1.989786|94.876888|13.634972|73.516695|
|1.878131|2.123701|2.468261|5.014139|3.430296|3.927943|5.130399|5.682144|4.428444|3.582571|9.651209|5.018350|3.875784|6.675323|4.304606|2.615820|2.505960|2.127649|1.922124|1.970106|2.257880|2.229324|4.278847|2.696357|1.883726|1.918582|1.800474|1.883346|1.854435|76.463120|13.027258|13.156010|36.858105|
|17.537165|8.761213|6.812513|8.311122|3.722654|3.005257|2.541542|2.487858|2.850192|3.568766|2.871018|1.966305|1.970800|3.688828|2.472099|1.733363|1.703206|1.592842|1.519419|1.543124|1.645896|1.627572|2.809506|2.215116|1.554680|1.690746|1.816676|1.928596|1.727799|13.625849|3.031693|3.626820|1.822619|0.500000|
|17.565946|8.799565|5.492551|7.487998|3.299269|2.790749|2.348790|2.241579|2.480195|3.026881|2.613526|1.780831|1.751607|3.237550|2.205789|1.538294|1.505866|1.410491|1.351245|1.376267|1.466909|1.464123|2.554843|1.991613|1.416622|1.541211|1.634395|1.700160|1.533471|12.567510|2.800844|3.319961|1.727536|0.302032|0.500000|
|17.538472|8.761831|6.813196|8.310644|3.726513|3.010340|2.546480|2.491626|2.852716|3.570752|2.873962|1.922988|1.903597|3.583149|2.357820|1.640667|1.624246|1.512600|1.429910|1.443027|1.541171|1.517377|2.646173|2.038842|1.432271|1.541099|1.624046|1.716397|1.565775|13.975967|3.075186|3.784822|1.900038|0.301478|0.302043|0.500000|
|8.824012|17.552000|8.947173|13.135403|4.933144|4.057333|3.166926|2.885821|3.155819|4.047258|3.230327|2.131992|2.029060|3.720825|2.501095|1.698097|1.642656|1.507609|1.432375|1.470247|1.597354|1.606466|2.846097|2.154064|1.536682|1.681578|1.745904|1.805631|1.627497|15.320810|3.318858|4.032903|2.153574|0.172501|0.211938|0.210012|0.500000|
|8.823552|17.550621|8.946025|13.138410|4.924465|4.045179|3.157598|2.880061|3.152461|4.044445|3.226219|2.191107|2.110485|3.838768|2.637809|1.800771|1.723891|1.586450|1.521726|1.575773|1.714011|1.738053|3.050901|2.363642|1.689785|1.880213|1.990395|2.055879|1.810412|14.866046|3.264750|3.844518|2.043445|0.209987|0.211931|0.172502|0.303476|0.500000|
|6.857889|8.839561|17.535639|16.522482|7.072688|4.773939|3.804854|3.749335|4.599779|6.776957|4.023462|2.688701|2.671147|5.039950|3.238072|2.205536|2.136844|1.936980|1.819751|1.864740|2.045474|2.020161|3.500672|2.701952|1.871100|2.050200|2.180840|2.357742|2.089544|18.203978|3.920940|4.856885|2.371715|0.202986|0.140357|0.168351|0.174190|0.213120|0.500000|
|6.854932|8.838213|17.538704|16.525146|7.101771|4.795856|3.822395|3.762964|4.611074|6.791770|4.032148|2.581137|2.510531|4.779823|2.992980|2.023224|1.986602|1.797423|1.671331|1.695274|1.853927|1.819919|3.198654|2.398780|1.667916|1.798293|1.868245|1.997674|1.819527|19.069020|4.016969|5.258816|2.551047|0.168259|0.140322|0.202898|0.213166|0.174169|0.300939|0.500000|
|3.111774|4.113214|4.864573|13.493994|8.945573|17.740474|8.895258|5.623596|4.955436|5.654657|5.668314|3.574388|3.022252|5.195571|3.608267|2.277421|2.096391|1.841977|1.743481|1.844613|2.104827|2.191054|4.044376|2.852895|2.059709|2.298329|2.258147|2.291758|2.057230|23.808505|4.925031|5.687896|3.493592|0.081339|0.078316|0.081488|0.117096|0.116666|0.120052|0.120568|0.500000|
|2.329483|2.806794|3.326974|7.616679|5.646501|8.952840|17.707729|8.917641|5.660323|4.959194|9.851982|5.733996|4.110264|6.634228|4.703492|2.779631|2.497910|2.123339|1.984094|2.117112|2.492184|2.606948|5.009983|3.245127|2.322370|2.519210|2.359125|2.412911|2.244070|35.993615|7.168487|7.501841|5.441276|0.062750|0.059114|0.062881|0.078190|0.077942|0.088323|0.088709|0.214195|0.500000|
|2.646461|2.973889|3.894710|7.444643|5.642453|4.958777|5.666685|8.973265|17.785073|8.909096|9.671426|5.549594|5.830560|13.207300|5.729710|3.586743|3.566934|2.921568|2.534360|2.545616|2.941195|2.730674|4.831534|3.341317|2.200679|2.273414|2.270457|2.554211|2.448068|41.566503|7.995646|12.307691|4.193210|0.074377|0.064165|0.074411|0.077856|0.077818|0.113346|0.113475|0.107655|0.124600|0.500000|
|4.002567|4.669152|7.409597|12.484346|8.869267|5.629412|4.964301|5.658202|8.970107|17.769806|5.654164|3.536788|3.552421|7.092536|4.021104|2.666471|2.624401|2.298050|2.084861|2.109404|2.356934|2.263385|3.949769|2.916441|1.971926|2.104291|2.176226|2.408202|2.209438|25.348326|5.190163|7.164969|3.096052|0.112644|0.090972|0.112580|0.115369|0.115437|0.226290|0.225757|0.124085|0.107704|0.216476|0.500000|
|1.768768|1.980260|2.303912|4.622247|3.165020|3.562878|4.728310|5.680909|4.393755|3.406391|12.454775|17.638052|8.935730|11.008102|9.818365|4.780383|4.037747|3.144768|2.837236|3.060519|3.863971|3.880834|8.008572|4.278259|2.884523|2.838961|2.538354|2.711317|2.761214|48.563686|14.126182|8.401161|5.124950|0.049269|0.045200|0.048485|0.053631|0.054692|0.065054|0.063284|0.087384|0.139005|0.121225|0.082587|0.500000|
|2.014227|2.301740|2.721928|5.620498|3.967344|4.602903|6.328449|7.347039|5.375072|4.183535|12.625744|17.588581|8.894644|10.974077|9.805948|4.755395|3.846491|3.039707|2.810873|3.113516|4.011005|4.240297|8.491598|4.830091|3.269837|3.405728|3.061930|3.280881|3.169419|38.227838|8.995793|7.479831|4.342191|0.056381|0.051109|0.054394|0.061549|0.064453|0.077778|0.072797|0.110009|0.179975|0.137314|0.097785|0.302816|0.500000|
|1.699916|1.870412|2.148667|4.184449|2.757993|2.944277|3.516810|4.029187|3.593201|2.983050|6.647102|7.721567|9.374239|10.819307|25.985330|9.389831|5.849780|4.333605|4.079717|4.866355|7.445467|7.724763|16.780804|7.034405|4.284229|3.920680|3.402347|3.815196|4.164824|27.583502|7.604359|5.804486|3.114653|0.048337|0.043591|0.046083|0.049645|0.052477|0.062658|0.057964|0.073761|0.098248|0.102177|0.075469|0.214237|0.215644|0.500000|
|1.689077|1.792148|2.079313|3.825582|2.478801|2.436910|2.757964|3.365625|3.479228|2.890187|5.252428|4.528454|6.928339|14.518195|9.710813|8.934189|17.814019|8.933851|5.641926|4.968639|5.638996|4.093503|6.788439|4.534505|2.714524|2.507149|2.445484|2.892768|3.214178|26.019173|7.196932|6.332815|2.746804|0.048579|0.042928|0.046869|0.047198|0.048934|0.061528|0.058155|0.060152|0.072367|0.112804|0.078331|0.118321|0.108801|0.147373|0.500000|
|1.487176|1.542870|1.741736|3.133853|1.953408|1.902304|2.068552|2.383227|2.485927|2.210462|3.523650|2.914368|3.772462|7.237442|5.684435|5.650385|8.976175|17.717843|8.912697|5.669607|4.951717|3.560592|5.617863|4.229621|2.521920|2.267045|2.268112|2.695882|3.137644|17.759122|4.809984|4.414121|2.035395|0.043143|0.038229|0.041230|0.040552|0.042355|0.051759|0.048543|0.048187|0.054870|0.077425|0.061526|0.078417|0.074994|0.099354|0.216561|0.500000|
|1.371065|1.421612|1.574844|2.844466|1.743117|1.717575|1.843235|2.046164|2.090108|1.910595|2.974453|2.501683|3.060422|5.440815|4.918940|4.925027|5.631500|8.885691|17.728541|8.924678|5.624228|4.105992|6.095931|5.170305|2.994217|2.558278|2.577736|3.083944|3.916354|14.568852|3.905297|3.535430|1.740963|0.039912|0.035609|0.037561|0.037323|0.039610|0.046861|0.043171|0.044295|0.049605|0.062510|0.052823|0.068076|0.067422|0.092486|0.124045|0.213976|0.500000|
|1.407995|1.481899|1.636077|3.009374|1.848146|1.857606|2.002477|2.177791|2.163731|1.982043|3.163839|2.763897|3.294203|5.460519|5.707128|5.637607|4.961811|5.671064|8.946271|17.725049|8.942458|7.095383|9.153439|9.428371|4.790684|3.672025|3.585910|4.344463|6.588584|14.886944|3.969984|3.503641|1.804924|0.040906|0.036674|0.038103|0.038893|0.041866|0.048653|0.044119|0.048280|0.054611|0.062872|0.053731|0.075457|0.077585|0.114873|0.107802|0.124428|0.215359|0.500000|
|1.413780|1.514317|1.633847|3.075752|1.854516|1.923548|2.036070|2.078400|1.993875|1.885368|2.925816|2.528617|2.674013|4.257167|4.353669|3.366747|2.794073|2.734144|3.157181|4.066189|4.308584|5.953039|9.381485|12.558304|17.517657|8.850413|6.864727|5.822131|7.114496|13.301503|3.435338|3.065569|1.702597|0.040808|0.037298|0.037543|0.039920|0.043885|0.048103|0.042981|0.051646|0.057054|0.054974|0.050051|0.069176|0.076640|0.097501|0.068264|0.066161|0.081393|0.130263|0.500000|
|1.438179|1.559354|1.698917|3.253188|1.996374|2.117242|2.299827|2.346324|2.187340|2.025413|3.387734|3.030070|3.121974|4.775157|5.237430|3.836855|3.040068|2.847235|3.176873|4.117210|4.817162|7.657188|14.728224|12.508404|17.696265|8.793760|5.506764|4.905371|5.676153|15.201831|3.979556|3.416951|1.945156|0.041154|0.037798|0.038321|0.041388|0.044999|0.049567|0.044827|0.056655|0.065621|0.059966|0.052869|0.084750|0.093322|0.125435|0.074618|0.068191|0.079386|0.122977|0.301869|0.500000|
|1.550998|1.693147|1.813151|3.487386|2.089095|2.217435|2.316921|2.270463|2.135732|2.054024|3.114097|2.651198|2.642313|4.167988|4.086187|2.906485|2.420733|2.274795|2.463429|2.980795|3.358119|4.464470|7.952577|7.627610|8.862415|17.535032|8.796834|5.498555|4.884509|13.792936|3.470308|3.152337|1.809314|0.044488|0.041051|0.040700|0.044734|0.049881|0.053007|0.046909|0.060771|0.065839|0.057129|0.053646|0.071556|0.084073|0.092889|0.061428|0.056098|0.063028|0.087314|0.214418|0.211148|0.500000|
|1.728600|1.912776|2.098086|4.097811|2.521239|2.702768|2.886544|2.854063|2.646577|2.498394|3.921220|3.468011|3.446705|5.262041|5.425362|3.687195|2.931030|2.649060|2.807206|3.450112|4.193213|5.892679|10.673398|9.414424|8.895639|17.529462|8.816056|6.751768|5.695079|16.671914|4.167208|3.759262|2.140311|0.049600|0.045179|0.045388|0.050273|0.056145|0.061720|0.054110|0.072629|0.081622|0.070297|0.064215|0.091279|0.115061|0.126550|0.074163|0.064233|0.069657|0.096599|0.174052|0.214980|0.302520|0.500000|
|1.609468|1.722008|1.838106|3.430918|2.023245|2.060827|2.102672|2.108185|2.069807|2.027438|2.834768|2.364522|2.482324|4.070124|3.810693|2.877993|2.472436|2.404956|2.669629|3.207906|3.400145|4.142275|6.516945|7.779736|6.793186|8.855969|17.494624|8.854796|6.729712|12.706665|3.171550|2.988248|1.636601|0.047023|0.042554|0.042087|0.044768|0.050808|0.054917|0.047456|0.055808|0.057795|0.056263|0.054336|0.062358|0.072813|0.081799|0.062018|0.059516|0.069519|0.096523|0.201488|0.139533|0.215821|0.173524|0.500000|
|1.846538|2.012411|2.157141|4.088794|2.407843|2.466322|2.479402|2.435979|2.382177|2.367439|3.190412|2.640424|2.707231|4.418392|4.034692|2.909179|2.480913|2.336408|2.493903|2.934415|3.262023|3.932781|6.432505|6.683295|5.506128|8.795816|17.546726|8.816128|5.485732|13.932382|3.406515|3.269407|1.801341|0.053957|0.048597|0.047731|0.051966|0.060251|0.064761|0.054715|0.067124|0.067767|0.063401|0.062731|0.068130|0.083720|0.086573|0.063436|0.058035|0.063883|0.083911|0.139942|0.123137|0.209185|0.214050|0.303345|0.500000|
|1.858186|1.971177|2.151607|3.933996|2.335794|2.292990|2.322759|2.402930|2.454133|2.416609|3.172428|2.633513|2.913501|4.925587|4.422737|3.459315|3.016417|2.938410|3.225311|3.800243|4.009962|4.378473|6.431640|7.644068|4.917283|5.497990|8.795291|17.532745|8.872891|14.075339|3.469326|3.377016|1.759427|0.055347|0.048352|0.048595|0.050241|0.057755|0.066257|0.055473|0.060488|0.061761|0.067790|0.066005|0.067151|0.079986|0.089816|0.075060|0.072212|0.082668|0.108923|0.130513|0.108031|0.123157|0.138353|0.215794|0.209657|0.500000|
|1.979397|2.153680|2.413849|4.544265|2.790815|2.790372|2.894921|3.018925|3.022985|2.900297|3.992715|3.440643|3.822435|6.208831|5.912785|4.383756|3.564437|3.254390|3.443974|4.179931|4.965058|5.748848|8.426841|9.398243|5.710288|6.753976|8.836217|17.516987|8.889511|16.975679|4.163182|3.993526|2.087864|0.058329|0.050936|0.051849|0.055031|0.062912|0.074145|0.062009|0.072394|0.076770|0.082532|0.077040|0.085489|0.108527|0.121478|0.088577|0.078072|0.084310|0.113047|0.133267|0.127585|0.138476|0.196717|0.173715|0.215289|0.302702|0.500000|
|1.670593|1.768782|1.967564|3.614104|2.214237|2.194067|2.320015|2.504805|2.536642|2.371857|3.482135|3.024104|3.605210|6.011460|6.015564|5.420417|4.505668|4.532001|5.480473|7.518592|7.528763|7.230528|8.878271|12.392051|5.655128|4.890570|5.500982|8.851141|17.701027|15.648724|3.995688|3.716469|1.894170|0.049161|0.043223|0.044620|0.045686|0.050559|0.059780|0.052096|0.056760|0.062066|0.072614|0.064467|0.078305|0.088609|0.119009|0.102967|0.103416|0.131366|0.213591|0.144836|0.127370|0.107650|0.127838|0.138846|0.123486|0.212893|0.217336|0.500000|
|1.528526|1.614380|1.757113|3.234533|1.945396|1.951595|2.039641|2.136785|2.130099|2.028134|2.958061|2.524402|2.833055|4.686417|4.591647|3.844621|3.290214|3.362729|4.074269|5.328716|5.109374|5.843554|7.873140|12.496518|7.044036|5.721243|6.746660|8.823221|17.526259|13.470188|3.442262|3.184751|1.680656|0.044811|0.040031|0.040628|0.041952|0.046571|0.052812|0.046297|0.051543|0.055475|0.059879|0.054979|0.066917|0.074883|0.095655|0.078318|0.080398|0.105686|0.177567|0.213289|0.144654|0.128336|0.131967|0.196879|0.138499|0.215447|0.173922|0.303147|0.500000|
|1.776004|2.011300|2.305369|4.714473|3.183348|3.751284|4.943770|5.139846|3.914808|3.234195|8.974102|5.163521|3.818054|6.284647|4.374193|2.628382|2.465973|2.096931|1.917483|1.990114|2.296413|2.310233|4.520658|2.784149|1.967349|2.002921|1.850683|1.913082|1.887568|57.428854|12.174589|9.722922|17.636073|0.047992|0.045696|0.049461|0.056616|0.054456|0.061816|0.065071|0.095186|0.157870|0.101987|0.077716|0.156072|0.127455|0.090531|0.073777|0.055226|0.048194|0.050910|0.049189|0.057061|0.052746|0.062418|0.046672|0.051335|0.049238|0.058719|0.053054|0.047533|0.500000|
|1.761339|1.963190|2.252340|4.472319|2.971639|3.285532|4.023726|4.423027|3.737127|3.122849|7.171894|4.071190|3.365817|5.930546|3.832596|2.395430|2.340767|2.015878|1.818036|1.842952|2.079572|2.034727|3.879740|2.472018|1.727128|1.744596|1.644380|1.720134|1.706831|58.125642|11.749564|12.080190|17.613319|0.047427|0.045221|0.049879|0.055521|0.052218|0.060083|0.065336|0.082784|0.116151|0.101636|0.077284|0.117572|0.098533|0.076642|0.071583|0.054197|0.046093|0.047023|0.043746|0.049550|0.045895|0.053423|0.041877|0.045570|0.044917|0.052439|0.048566|0.043318|0.298271|0.500000|
|2.051724|2.355289|2.757965|5.719676|3.962156|4.640638|6.025908|6.235265|4.831113|4.023389|8.997971|4.559076|3.577969|6.257168|3.989863|2.449764|2.343858|2.007722|1.825514|1.874316|2.138800|2.124851|4.037599|2.608031|1.831116|1.892109|1.792817|1.869503|1.814055|57.395174|9.672280|12.111671|17.634613|0.054746|0.052227|0.057740|0.067054|0.062513|0.072231|0.079596|0.113878|0.173779|0.120975|0.094661|0.122404|0.115075|0.080049|0.070853|0.053425|0.046112|0.047945|0.046065|0.052098|0.049693|0.058699|0.045210|0.050336|0.048790|0.057761|0.051339|0.045703|0.297074|0.299135|0.500000|
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