Version2.1
2020-12-18T17:35:27Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
23-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CN1CCc2c(c(c3c(c2S(=O)(=O)N4CCN(CC4)CC(=O)N5CCCC5)OCO3)OC)C1 C40313329
RHF
6-31G(d)
(6D,7F)
CN1CCc2c(c(c3c(c2S(=O)(=O)N4CCN(CC4)CC(=O)N5CCCC5)OCO3)OC)C1
C01[X(C22H32N4O6S1)]
189
C1
563
COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)CC(=O)N1CCCC1
COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)CC(=O)N1CCCC1
COc1c2CN(C)CCc2c(c3OCOc13)[S](=O)(=O)N4CCN(CC4)CC(=O)N5CCCC5
InChIKey=VTTBUTHGKDZSIZ-UHFFFAOYSA-N
InChI=1S/C22H32N4O6S/c1-23-8-5-16-17(13-23)19(30-2)20-21(32-15-31-20)22(16)33(28,29)26-11-9-24(10-12-26)14-18(27)25-6-3-4-7-25/h3-15H2,1-2H3
InChI=1/C22H32N4O6S/c1-23-8-5-16-17(13-23)19(30-2)20-21(32-15-31-20)22(16)33(28,29)26-11-9-24(10-12-26)14-18(27)25-6-3-4-7-25/h3-15H2,1-2H3
CN1CCc2c(c(c3c(c2S(=O)(=O)N4CCN(CC4)CC(=O)N5CCCC5)OCO3)OC)C1
C01[X(C22H32N4O6S1)]
189
C01
563
COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)CC(=O)N1CCCC1
CO[C]1[C]2[C]([C]([C]3[C]1OCO3)[S@@]([O])(=O)N1CCN(CC1)CC(=O)N1CCCC1)CCN(C2)C
CO[C]1[C]2CN(C)CC[C]2[C]([C]3OCO[C]13)[S]([O])(=O)N4CCN(CC4)CC(=O)N5CCCC5
InChIKey=VTTBUTHGKDZSIZ-UHFFFAOYSA-N
InChI=1S/C22H32N4O6S/c1-23-8-5-16-17(13-23)19(30-2)20-21(32-15-31-20)22(16)33(28,29)26-11-9-24(10-12-26)14-18(27)25-6-3-4-7-25/h3-15H2,1-2H3
InChI=1/C22H32N4O6S/c1-23-8-5-16-17(13-23)19(30-2)20-21(32-15-31-20)22(16)33(28,29)26-11-9-24(10-12-26)14-18(27)25-6-3-4-7-25/h3-15H2,1-2H3
3844.5536403889
-1916.0839636
1-A
23093.2418
128
435
563
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.12078 0.15157 0.19874 0.20766 0.23028 0.23252 0.24168 0.24391 0.25317 0.25821 0.26691 0.26968 0.27708 0.28093 0.28329 0.28670 0.28862 0.29234 0.29651 0.30110 0.30437 0.30522 0.30661 0.30898 0.31012 0.31392 0.32023 0.32172 0.32531 0.32661 0.33045 0.33588 0.33606 0.33979 0.34686 0.34852 0.35081 0.35171 0.35702 0.36001 0.36714 0.36824 0.36926 0.38546 0.39402 0.39852 0.39872 0.41170 0.41659 0.41956 0.42308 0.42506 0.43517 0.44036 0.45054 0.45428 0.45950 0.47255 0.48035 0.49455 0.49738 0.50162 0.50538 0.52293 0.53159 0.55091 0.55215 0.56198 0.57745 0.58802 0.61438 0.61470 0.63355 0.64673 0.68053 0.69299 0.69699 0.70530 0.70691 0.71762 0.71895 0.72605 0.73083 0.73912 0.74323 0.75328 0.75801 0.76396 0.76833 0.76941 0.77666 0.78128 0.78382 0.78589 0.79197 0.79703 0.79952 0.80854 0.81940 0.82534 0.84391 0.84774 0.85115 0.85662 0.86290 0.86949 0.88294 0.88870 0.90357 0.90750 0.91013 0.91461 0.91861 0.92155 0.93446 0.94011 0.94867 0.95081 0.95386 0.95820 0.96692 0.97389 0.98022 0.99205 0.99339 0.99565 1.00212 1.01603 1.02742 1.03443 1.03997 1.05599 1.06273 1.07116 1.07636 1.08318 1.08843 1.09328 1.09502 1.10374 1.10632 1.10848 1.11305 1.11408 1.11839 1.12021 1.12735 1.12774 1.13028 1.13299 1.13835 1.14078 1.14372 1.14756 1.14858 1.15223 1.15817 1.16483 1.16818 1.17010 1.17403 1.18088 1.18303 1.18625 1.18665 1.18792 1.20069 1.20557 1.20982 1.21308 1.21674 1.21897 1.22489 1.22806 1.23048 1.23892 1.24527 1.24770 1.25873 1.26284 1.26690 1.27456 1.27624 1.29283 1.29392 1.29696 1.32272 1.33123 1.34563 1.35763 1.35966 1.36965 1.38082 1.40039 1.40099 1.41315 1.43839 1.44113 1.44892 1.45168 1.45908 1.46346 1.47184 1.47803 1.48117 1.50014 1.51772 1.53036 1.54000 1.55087 1.55661 1.56460 1.57327 1.57860 1.59642 1.60355 1.60787 1.61907 1.62111 1.62998 1.63949 1.65239 1.65589 1.65962 1.66534 1.67849 1.68477 1.69650 1.70413 1.71604 1.72271 1.73485 1.75693 1.76545 1.77698 1.78479 1.79893 1.81433 1.84140 1.84736 1.85207 1.86229 1.88201 1.90038 1.93313 1.93752 1.95136 1.95752 1.96685 1.97127 1.97377 1.98253 1.98819 1.99661 2.00731 2.03194 2.06470 2.07532 2.08581 2.09461 2.09728 2.10692 2.10860 2.11088 2.12640 2.12952 2.13559 2.14129 2.14425 2.15517 2.15844 2.16274 2.17183 2.17479 2.18151 2.19129 2.19362 2.19868 2.21689 2.22031 2.22845 2.23575 2.23986 2.24644 2.26424 2.27004 2.27765 2.28222 2.30134 2.30354 2.30715 2.31455 2.31496 2.32181 2.33080 2.33270 2.33413 2.35475 2.35970 2.36529 2.36825 2.37502 2.37998 2.39141 2.40035 2.40771 2.41886 2.41980 2.42538 2.42888 2.43088 2.43830 2.44863 2.45333 2.46144 2.46650 2.47284 2.47999 2.48851 2.49402 2.50824 2.51560 2.53918 2.54086 2.54759 2.55408 2.55864 2.56411 2.57312 2.58093 2.59121 2.59705 2.60099 2.61906 2.62511 2.63205 2.64960 2.66169 2.66882 2.67161 2.67493 2.69152 2.69622 2.69765 2.72474 2.73433 2.73479 2.75563 2.76172 2.76976 2.78720 2.81401 2.82353 2.82877 2.83495 2.84492 2.85411 2.87067 2.88185 2.89597 2.90131 2.90459 2.91937 2.92878 2.96448 2.97207 2.98301 2.99396 3.01112 3.01357 3.03636 3.04347 3.05381 3.07205 3.08732 3.09292 3.09967 3.11039 3.12558 3.12692 3.13566 3.15728 3.17526 3.18279 3.19942 3.20716 3.22713 3.25072 3.26084 3.27633 3.29784 3.33334 3.34617 3.35239 3.38455 3.42943 3.46284 3.49035 3.49663 3.62807 3.75815 3.85937 4.23577 4.38389 4.40824 4.47792 4.50939 4.52634 4.55257 4.56332 4.56962 4.58033 4.60175 4.62486 4.66051 4.67053 4.70725 4.71720 4.73150 4.74108 4.75750 4.78610 4.80013 4.82647 4.84929 4.92829 4.93196 4.96077 4.97171 4.97390 5.00636 5.07420 5.12286 5.15843 5.62032
11.64012
-2.2805 -2.6295 8.7956
9.4593
|XX|YY|ZZ|XY|XZ|YZ|
-152.7326 -183.4454 -222.5836 -6.6905 -9.2425 2.6532
|XX|YY|ZZ|XY|XZ|YZ|
33.5212 2.8084 -36.3297 -6.6905 -9.2425 2.6532
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-230.7731 -61.0638 52.2492 52.1171 -67.9750 146.7486 -13.7670 -14.4668 10.0624 -7.5573
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-21119.2292 -3502.4402 -2245.1510 -364.5121 -321.7396 -156.1759 11.5880 43.1954 -40.2256 -4436.6313 -4371.8545 -1016.4327 -7.4172 50.0908 -61.6803
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189
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13.2872 18.5803 22.0975 31.6666 35.3975 50.1752 68.8967 76.6255 87.9980 90.5407 124.9585 135.7290 142.0282 144.8692 170.4790 176.6737 188.3277 194.3178 199.4924 205.0487 215.3038 235.1184 242.5143 257.2941 260.5886 269.3169 279.4167 282.0261 293.4168 313.5007 335.1969 350.1822 366.7213 375.9696 385.3575 393.7169 397.0270 416.4917 440.8514 453.5844 467.9914 508.0531 513.7554 532.1162 545.4680 580.0023 596.8904 603.6737 617.8065 629.2218 637.7655 663.6766 675.9003 693.3339 734.6134 785.5841 794.3120 806.0456 828.6662 841.3953 861.3792 884.9720 892.0965 938.7250 942.8216 948.1159 955.3099 964.6285 984.3982 1004.1965 1021.9325 1040.4569 1047.4236 1051.3340 1076.8062 1087.6339 1109.2252 1110.9514 1112.4034 1118.6594 1133.7209 1152.3641 1154.1914 1175.1393 1180.8363 1188.7579 1189.5374 1202.3484 1229.4512 1241.9281 1256.2377 1260.4472 1267.6588 1273.5450 1277.9078 1285.1439 1291.7412 1297.8505 1301.4783 1309.3419 1313.4198 1319.9760 1338.5353 1346.8058 1350.8269 1354.1297 1358.8420 1374.4878 1384.0038 1389.6975 1401.4140 1405.6328 1441.3719 1461.3244 1462.7100 1464.0334 1466.0082 1472.1392 1481.8812 1489.2730 1494.7036 1500.2771 1509.8160 1515.3437 1528.1520 1533.7829 1537.9212 1542.2707 1562.0351 1568.2207 1578.9963 1583.7281 1599.5615 1600.3082 1609.1756 1613.7851 1614.8829 1618.8130 1637.5253 1640.3840 1640.9731 1645.4425 1648.2692 1648.3348 1649.2665 1651.3044 1654.1685 1654.2636 1656.9725 1666.0894 1668.4695 1672.8608 1685.9801 1708.3259 1795.1729 1823.7558 1923.7751 3093.4360 3100.4902 3127.2740 3182.2881 3193.2338 3199.5319 3204.9595 3211.5649 3219.4894 3220.0140 3223.1177 3226.1406 3242.0812 3242.9016 3245.0264 3246.4234 3249.3465 3257.2559 3262.8349 3264.7099 3268.7610 3271.3268 3275.5255 3283.2621 3284.0619 3303.6417 3324.4557 3328.2436 3335.7328 3341.1016 3351.1503 3351.9125
5.0687 4.4596 3.6375 3.4350 5.1429 5.1376 4.0433 2.7045 3.7074 3.1482 4.0641 3.9885 4.3959 2.6905 3.9946 4.9715 4.1730 3.9331 4.7520 2.9094 3.8489 3.2466 1.2780 3.8131 1.5216 1.6285 1.9960 2.4817 4.1059 6.2237 5.4265 4.0533 3.6095 2.5483 4.3368 2.3296 4.6769 4.0672 2.7307 3.1852 4.8741 4.2191 5.8146 2.7236 5.4990 3.9853 5.5365 4.9246 2.1198 5.7226 2.6545 4.7849 6.4190 5.4235 7.2935 4.6955 2.7095 5.8652 5.3269 7.0237 2.8130 3.3629 2.9062 5.8468 1.9640 1.5452 1.9693 4.7150 2.5995 1.7562 2.2499 3.0482 1.8790 2.5526 2.0840 2.8493 2.2461 2.2520 1.9109 4.6799 1.9031 5.1481 4.0962 2.4592 2.3215 1.7217 2.3463 2.4737 4.2764 4.2221 1.6237 2.8232 1.3852 3.8739 3.1060 1.8091 1.2772 2.6930 1.3827 1.7994 2.5491 1.4812 1.5794 1.0839 1.1903 2.6760 1.2195 1.2840 1.4421 3.3989 1.4683 1.3341 1.6219 1.3445 2.6110 1.4488 2.7060 1.7228 3.3528 1.2839 1.4644 1.5803 1.2979 1.4688 2.4177 1.5155 1.5649 1.3916 1.3807 2.0058 1.5915 1.6795 2.3854 1.6551 1.1621 3.4415 1.2465 1.4444 1.0959 1.0546 1.0878 1.2040 1.1114 1.0606 1.1692 1.0973 1.0989 1.1179 1.0641 1.1066 1.1331 1.0909 1.1081 1.1170 9.6211 10.2071 11.3018 1.0752 1.0733 1.0614 1.0729 1.0699 1.0728 1.0622 1.0597 1.0611 1.0729 1.0657 1.0685 1.0746 1.0316 1.1024 1.0659 1.0838 1.1063 1.1051 1.0950 1.0831 1.0752 1.0967 1.1041 1.1041 1.0997 1.1068 1.0971 1.0932 1.1086 1.0943 1.1066
0.0005 0.0009 0.0010 0.0020 0.0038 0.0076 0.0113 0.0094 0.0169 0.0152 0.0374 0.0433 0.0522 0.0333 0.0684 0.0914 0.0872 0.0875 0.1114 0.0721 0.1051 0.1057 0.0443 0.1487 0.0609 0.0696 0.0918 0.1163 0.2083 0.3604 0.3592 0.2929 0.2860 0.2122 0.3794 0.2128 0.4344 0.4157 0.3127 0.3861 0.6290 0.6416 0.9042 0.4544 0.9640 0.7899 1.1622 1.0574 0.4767 1.3349 0.6361 1.2418 1.7278 1.5361 2.3190 1.7073 1.0072 2.2452 2.1552 2.9296 1.2297 1.5518 1.3627 3.0356 1.0286 0.8184 1.0589 2.5849 1.4841 1.0434 1.3844 1.9442 1.2145 1.6623 1.4237 1.9859 1.6282 1.6376 1.3932 3.4505 1.4412 4.0279 3.2150 2.0009 1.9072 1.4335 1.9561 2.1070 3.8085 3.8369 1.5097 2.6427 1.3115 3.7019 2.9884 1.7605 1.2557 2.6726 1.3799 1.8176 2.5908 1.5205 1.6672 1.1584 1.2797 2.8911 1.3267 1.4292 1.6275 3.8675 1.6990 1.5530 1.9853 1.6916 3.2914 1.8296 3.4265 2.1997 4.3379 1.6778 1.9277 2.0958 1.7432 1.9872 3.3264 2.1006 2.1807 1.9502 1.9849 2.9064 2.3379 2.4819 3.5960 2.4974 1.7729 5.2806 1.9152 2.2302 1.7313 1.6720 1.7259 1.9206 1.7791 1.6979 1.8738 1.7629 1.7716 1.8025 1.7213 1.8098 1.8585 1.7987 1.8558 1.9206 18.2679 20.0025 24.6437 6.0622 6.0791 6.1159 6.4013 6.4278 6.4708 6.4286 6.4399 6.4804 6.5541 6.5229 6.5520 6.6553 6.3919 6.8392 6.6186 6.7422 6.9155 6.9320 6.8765 6.8187 6.7791 6.9329 7.0127 7.0157 7.0717 7.2074 7.1601 7.1670 7.2912 7.2403 7.3256
0.8196 1.0853 0.6200 1.7675 0.3927 1.4539 2.7063 0.0400 0.3343 0.0058 2.1240 0.8005 2.4766 6.0057 0.1675 1.9406 3.4755 3.0317 5.4741 2.9324 7.1228 1.3018 0.7458 0.2233 0.4238 0.0194 2.3109 1.1941 3.1442 0.3907 36.9018 2.8396 3.8362 6.6987 1.7457 1.4212 2.0208 0.9047 3.7804 4.2306 7.1585 0.5869 2.5245 0.3443 18.4726 11.0009 69.5574 21.1961 2.7571 4.2512 9.0203 39.3557 109.8643 43.3518 3.1501 43.5335 73.0150 111.8435 41.0826 5.1916 22.5193 15.4054 3.9541 18.5325 6.1330 0.5584 4.1768 17.8843 3.7773 0.8436 8.6221 123.3730 61.4290 3.1349 18.0070 12.9590 10.6851 39.9323 3.1734 37.7450 2.7681 82.1515 27.9892 34.3234 19.7838 1.6993 4.7491 15.7359 230.4751 69.8031 10.4707 259.2831 15.9464 222.7737 50.0273 91.2085 5.6407 83.1642 9.5970 69.1790 6.9302 0.2947 16.6203 0.1076 2.9239 32.8598 40.9006 36.9568 13.5727 93.2687 17.0109 13.7834 33.3734 1.3006 81.9749 22.8422 67.3412 329.7670 10.0424 11.7377 29.7680 15.9249 2.5688 4.2570 156.0568 44.5312 42.5061 5.6444 28.0882 168.9598 40.7704 2.8045 189.5205 39.5721 24.5384 322.6003 67.3671 10.0113 3.0950 9.7109 0.9932 8.4319 2.3346 10.0257 7.4251 3.7600 10.8493 36.8882 0.3603 1.7824 5.6995 1.1975 3.8712 5.3107 112.1192 149.9987 369.6834 24.1847 70.0083 140.0827 29.5515 41.4495 42.3094 26.0984 59.9075 44.0926 21.6368 19.5504 38.0958 31.6822 61.9270 13.3566 118.0915 44.1028 33.3292 17.7266 65.5256 25.4169 22.0345 45.1801 56.6840 52.5810 33.1272 35.4686 17.0437 11.1680 32.7564 5.0175 45.7019
1.5852 1.8419 0.1425 0.1633 0.1104 0.4406 0.4839 0.5154 0.5779 0.4194 0.1437 0.4839 0.3945 0.3792 0.4875 0.2206 0.1261 0.2294 0.9073 0.0290 0.7560 1.2992 0.6961 0.4128 0.2972 0.1762 0.3433 0.3425 3.8653 2.5151 1.6893 3.3444 1.2914 3.1557 0.8300 0.3958 2.3247 0.6362 3.3094 1.2599 0.8565 3.6007 1.8348 1.2150 3.7578 3.6028 1.0554 1.4501 0.4696 5.5100 0.7018 8.2956 1.3598 2.4985 0.8345 10.1339 0.8649 3.5915 0.5063 1.9332 7.8424 10.4326 6.4001 4.3776 7.8706 1.9794 3.0179 0.7328 10.6410 1.5398 0.5335 0.9784 1.0165 2.9325 4.1136 5.5819 0.7682 3.7971 1.5270 2.5668 24.6829 2.1763 6.4825 2.3507 34.2450 1.3054 9.1671 2.3219 2.9363 1.3340 1.9101 0.3209 4.5796 11.6392 1.9321 0.8466 3.8208 11.7896 1.1646 4.3630 6.2052 8.1320 4.9789 8.7575 5.6995 6.8537 8.6093 9.1006 5.2240 5.8696 15.4786 0.6849 6.6749 0.7931 8.9887 0.7126 4.5011 0.8106 9.4168 19.7511 1.5016 1.9179 1.8688 6.6261 16.2142 2.2179 2.8482 0.7906 1.1470 5.4156 2.8183 3.7730 6.4758 14.5412 8.7438 2.0798 4.4849 5.0979 18.8000 14.4487 19.7760 5.5802 11.5105 16.6488 9.7816 6.0574 6.0979 12.8537 20.6659 6.1500 8.2939 0.2574 10.3220 19.4459 51.7403 22.5870 14.5242 21.0951 60.4317 139.8292 28.7053 40.3664 48.6409 18.6602 32.2123 203.6793 95.9303 26.5128 63.2215 34.8854 120.7772 23.8702 146.2637 88.8294 45.1649 45.1293 80.4200 37.6899 178.9921 148.3275 104.3800 101.7967 54.1591 49.5592 66.7381 61.4864 104.8675 41.9939 112.2975
0.7378 0.7467 0.7361 0.7499 0.7335 0.5811 0.7100 0.7493 0.6565 0.7488 0.2634 0.2183 0.5848 0.1272 0.7490 0.3927 0.7242 0.4762 0.1749 0.3302 0.5134 0.1674 0.6144 0.6262 0.2302 0.5797 0.7479 0.7474 0.4065 0.4600 0.5680 0.1494 0.3818 0.1272 0.6167 0.7247 0.6950 0.3010 0.2610 0.6329 0.6575 0.6213 0.5876 0.7444 0.4613 0.1440 0.7487 0.5601 0.3938 0.2152 0.7443 0.1195 0.7123 0.1741 0.7274 0.0857 0.2925 0.1560 0.7180 0.4336 0.2817 0.0892 0.2580 0.3217 0.1047 0.7500 0.3703 0.2282 0.0867 0.7249 0.6887 0.4697 0.6261 0.2998 0.6410 0.6612 0.6455 0.6373 0.2912 0.5952 0.6277 0.7420 0.3422 0.7400 0.3220 0.2735 0.5785 0.2576 0.6274 0.5270 0.4292 0.6130 0.5946 0.0878 0.5900 0.6195 0.7458 0.7449 0.7035 0.7492 0.7500 0.6754 0.6829 0.7493 0.6904 0.6682 0.7331 0.7327 0.7362 0.4078 0.7384 0.7494 0.6163 0.7099 0.6999 0.7461 0.7010 0.5557 0.2137 0.6149 0.7490 0.5827 0.5748 0.7492 0.1213 0.1831 0.4730 0.6191 0.3286 0.7479 0.5388 0.0148 0.7491 0.7232 0.7483 0.5661 0.7461 0.6837 0.7499 0.7349 0.7474 0.5549 0.7087 0.7288 0.7388 0.7381 0.5029 0.6424 0.7357 0.7400 0.7063 0.7378 0.7370 0.5854 0.5306 0.4615 0.3756 0.7265 0.1745 0.1528 0.2672 0.2704 0.2399 0.3111 0.3530 0.0223 0.2339 0.7451 0.3266 0.4346 0.0215 0.6957 0.1674 0.3749 0.6795 0.7127 0.2498 0.6391 0.0567 0.2242 0.6689 0.7345 0.5094 0.6155 0.6790 0.2010 0.6262 0.2787 0.4986
0.8491 0.8550 0.8480 0.8571 0.8463 0.7351 0.8304 0.8567 0.7927 0.8564 0.4170 0.3584 0.7380 0.2257 0.8565 0.5640 0.8400 0.6452 0.2977 0.4964 0.6785 0.2868 0.7611 0.7702 0.3743 0.7340 0.8558 0.8554 0.5781 0.6301 0.7245 0.2600 0.5526 0.2257 0.7629 0.8404 0.8201 0.4628 0.4139 0.7752 0.7934 0.7665 0.7402 0.8535 0.6313 0.2517 0.8563 0.7181 0.5650 0.3541 0.8534 0.2135 0.8320 0.2966 0.8422 0.1578 0.4526 0.2698 0.8358 0.6049 0.4395 0.1637 0.4102 0.4868 0.1895 0.8571 0.5405 0.3716 0.1595 0.8405 0.8156 0.6392 0.7700 0.4614 0.7812 0.7961 0.7845 0.7785 0.4511 0.7462 0.7713 0.8519 0.5099 0.8506 0.4872 0.4296 0.7330 0.4097 0.7711 0.6902 0.6007 0.7601 0.7458 0.1614 0.7422 0.7650 0.8544 0.8538 0.8260 0.8567 0.8571 0.8062 0.8115 0.8567 0.8169 0.8011 0.8460 0.8457 0.8481 0.5793 0.8495 0.8568 0.7626 0.8303 0.8235 0.8546 0.8242 0.7144 0.3521 0.7615 0.8565 0.7363 0.7300 0.8566 0.2164 0.3095 0.6422 0.7648 0.4946 0.8558 0.7003 0.0292 0.8565 0.8394 0.8560 0.7230 0.8546 0.8122 0.8571 0.8472 0.8554 0.7137 0.8295 0.8431 0.8498 0.8493 0.6693 0.7823 0.8478 0.8506 0.8279 0.8491 0.8486 0.7385 0.6933 0.6315 0.5461 0.8416 0.2972 0.2650 0.4218 0.4257 0.3870 0.4745 0.5218 0.0436 0.3791 0.8540 0.4924 0.6059 0.0421 0.8205 0.2867 0.5454 0.8092 0.8322 0.3998 0.7798 0.1073 0.3663 0.8016 0.8469 0.6750 0.7620 0.8088 0.3347 0.7701 0.4360 0.6655
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
6 7 6 6 6 6 6 6 6 6 16 8 8 7 6 6 7 6 6 6 6 8 7 6 6 6 6 8 6 8 8 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 15.99491 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
7754.4163 36075.1312 38376.7484
0.99998 0.00599 -0.00051 -0.00598 0.99991 0.01184 0.00058 -0.01183 0.99993
1
0.01117 0.00240 0.00226
0.23274 0.05003 0.04703
19.12 26.73 31.79 45.56 50.93 72.19 99.13 110.25 126.61 130.27 179.79 195.28 204.35 208.43 245.28 254.19 270.96 279.58 287.03 295.02 309.77 338.28 348.92 370.19 374.93 387.49 402.02 405.77 422.16 451.06 482.27 503.83 527.63 540.94 554.44 566.47 571.23 599.24 634.29 652.61 673.34 730.98 739.18 765.60 784.81 834.49 858.79 868.55 888.89 905.31 917.60 954.88 972.47 997.55 1056.94 1130.28 1142.84 1159.72 1192.27 1210.58 1239.33 1273.28 1283.53 1350.62 1356.51 1364.13 1374.48 1387.89 1416.33 1444.81 1470.33 1496.99 1507.01 1512.64 1549.28 1564.86 1595.93 1598.41 1600.50 1609.50 1631.17 1657.99 1660.62 1690.76 1698.96 1710.36 1711.48 1729.91 1768.91 1786.86 1807.45 1813.50 1823.88 1832.35 1838.62 1849.04 1858.53 1867.32 1872.54 1883.85 1889.72 1899.15 1925.85 1937.75 1943.54 1948.29 1955.07 1977.58 1991.27 1999.46 2016.32 2022.39 2073.81 2102.52 2104.51 2106.42 2109.26 2118.08 2132.10 2142.73 2150.55 2158.56 2172.29 2180.24 2198.67 2206.77 2212.73 2218.98 2247.42 2256.32 2271.82 2278.63 2301.41 2302.49 2315.24 2321.88 2323.46 2329.11 2356.03 2360.15 2360.99 2367.42 2371.49 2371.59 2372.93 2375.86 2379.98 2380.12 2384.01 2397.13 2400.56 2406.87 2425.75 2457.90 2582.85 2623.98 2767.88 4450.76 4460.91 4499.45 4578.60 4594.35 4603.41 4611.22 4620.73 4632.13 4632.88 4637.35 4641.70 4664.63 4665.81 4668.87 4670.88 4675.08 4686.46 4694.49 4697.19 4703.02 4706.71 4712.75 4723.88 4725.03 4753.20 4783.15 4788.60 4799.38 4807.10 4821.56 4822.65
0.589615
0.618978
0.619922
0.526412
-1915.494349
-1915.464985
-1915.464041
-1915.557551
3.136341D-04
MUNgauss
RevisionA2.0
retrievium
18-Dec-2020
DUDE CN1CCc2c(c(c3c(c2S(=O)(=O)N4CCN(CC4)CC(=O)N5CCCC5)OCO3)OC)C1 C40313329
RHF
6-31G(d)
(6D,10F)
C1
480.204257
|X|Y|Z|
54.562688 40.681825 135.871568
67.061756
27
|36.858105|
|13.194376|53.358707|
|7.898805|17.973908|36.858105|
|5.112677|10.695040|12.536637|36.858105|
|4.457297|9.101659|7.533259|12.522519|36.858105|
|5.077272|10.502211|6.851472|7.657165|13.770524|36.858105|
|3.916469|6.945893|4.561012|4.995448|7.794926|13.462999|36.858105|
|3.131111|5.364675|3.788737|4.438495|6.871432|8.014713|13.954592|36.858105|
|2.969569|5.154271|3.894818|5.005707|7.988833|6.968206|7.961354|13.779406|36.858105|
|3.343778|6.078652|4.934485|7.374002|13.346712|7.830476|6.711206|7.859580|13.862826|36.858105|
|2.761980|4.725950|3.996861|5.811900|6.660579|4.623437|4.121338|4.716792|7.001173|10.648827|388.023441|
|2.950536|5.048246|4.465683|6.809631|6.204743|4.292911|3.603857|3.800932|4.961885|7.301025|94.836341|73.516695|
|2.392489|3.972302|3.176239|4.232639|4.927765|3.853711|3.702957|4.445742|6.461550|7.351316|94.968064|13.707274|73.516695|
|2.471083|4.073097|3.513251|4.644240|5.046487|3.833982|3.530637|4.018048|5.495368|6.858808|82.662019|13.748034|13.727908|53.358707|
|2.604918|4.244724|3.849807|4.899009|4.840488|3.735862|3.315688|3.545927|4.440609|5.585524|50.774182|11.610071|8.871317|17.736102|36.858105|
|2.196774|3.440224|3.019670|3.560315|3.496948|2.900739|2.669668|2.853811|3.409205|3.921432|34.432534|8.133314|7.005788|10.662170|12.511485|36.858105|
|2.004528|3.115160|2.639208|3.053958|3.171071|2.726153|2.614960|2.871344|3.399177|3.653586|30.520527|6.694337|6.685098|9.253016|7.832791|13.120387|53.358707|
|1.936170|3.034946|2.514819|2.978297|3.206216|2.745620|2.695414|3.075000|3.765379|3.913761|34.435646|7.027740|8.121185|10.673956|6.650255|7.933620|17.852469|36.858105|
|2.191822|3.533581|2.923911|3.620445|4.133504|3.415689|3.368100|4.013811|5.355762|5.560246|50.645963|8.870227|11.602204|17.710205|7.764632|6.648956|10.675675|12.522855|36.858105|
|1.779864|2.703600|2.256992|2.520037|2.579413|2.290248|2.218913|2.399541|2.732875|2.870919|23.121836|5.278739|5.271836|6.144320|5.088980|7.777708|18.050101|7.784017|5.096325|36.858105|
|1.617678|2.435664|2.018906|2.249287|2.262895|2.011156|1.942913|2.091428|2.375383|2.505602|20.749355|4.879296|4.871877|5.245571|4.152953|6.066362|10.252073|6.105350|4.166415|12.441704|36.858105|
|1.628128|2.462553|2.046284|2.312895|2.304386|2.020655|1.937212|2.089506|2.405362|2.573006|22.190906|5.295340|5.260438|5.589109|4.290611|6.184349|9.153270|6.125724|4.268289|7.944282|15.821556|73.516695|
|1.470784|2.185342|1.790362|1.955675|1.965255|1.779949|1.731996|1.849437|2.056792|2.140714|17.209122|4.087680|4.095796|4.131493|3.244919|4.331384|6.946890|4.397286|3.273926|7.773174|14.098125|15.173431|53.358707|
|1.351504|1.994870|1.622417|1.765462|1.761002|1.600832|1.556926|1.655958|1.832910|1.907902|15.411572|3.719117|3.728602|3.568354|2.743739|3.486347|5.222246|3.538028|2.769265|4.987012|7.812502|12.419130|17.737273|36.858105|
|1.247399|1.825729|1.469835|1.578592|1.583358|1.460917|1.432680|1.517989|1.654637|1.700732|13.395810|3.222827|3.259180|3.033762|2.323134|2.835884|4.280273|2.929619|2.375379|4.007354|5.245434|8.123880|11.051277|12.462104|36.858105|
|1.292141|1.885673|1.522120|1.619730|1.625385|1.508133|1.478773|1.558011|1.685670|1.731213|13.395599|3.215974|3.210964|3.053991|2.392668|2.934734|4.477374|2.934472|2.393530|4.357956|5.202508|7.468313|11.069586|7.941581|12.447073|36.858105|
|1.422901|2.097378|1.705434|1.832737|1.854195|1.707786|1.675606|1.779245|1.943236|1.995973|15.507494|3.666785|3.683898|3.651387|2.887315|3.676435|5.960609|3.746570|2.923487|6.529086|7.570377|9.398071|17.770743|7.831326|7.943175|12.449606|36.858105|
|2.453765|4.065329|3.076309|3.791100|5.168123|4.686620|5.431951|8.609681|14.119923|7.760352|43.600732|7.604521|12.094826|7.237016|4.071852|3.318642|4.737139|4.108808|5.969261|2.816405|2.462955|4.436059|2.903090|1.902220|1.719304|1.737468|2.009830|73.516695|
|2.311891|3.738173|2.722080|3.177416|4.203670|4.223842|5.380768|8.651127|8.628686|5.365615|30.346051|5.883299|8.347130|5.220154|3.175969|2.708674|3.904331|3.288405|4.290172|2.427199|2.145564|3.823066|2.590465|1.712999|1.575023|1.595711|1.823992|24.119121|36.858105|
|2.597039|4.220523|2.983250|3.375609|4.620927|5.144603|7.687319|13.903804|8.503540|5.360067|27.503688|5.577240|6.962137|4.738529|3.050128|2.575044|3.648264|2.928493|3.715216|2.289109|2.006076|3.540607|2.441278|1.610964|1.490815|1.527134|1.739347|15.061962|13.588801|73.516695|
|3.886171|6.343234|3.940662|3.951797|5.258591|8.146171|14.232674|7.899257|5.211149|4.564260|22.731941|5.151807|5.247863|3.874260|2.738239|2.291261|3.079953|2.306720|2.766779|1.972156|1.740239|3.065333|2.143507|1.423981|1.324755|1.372174|1.540526|7.326770|4.392268|11.155568|73.516695|
|3.072798|4.755284|3.054382|3.105737|3.943967|5.218122|7.950952|6.588483|4.462626|3.729718|19.807658|4.446765|4.768998|3.433891|2.390769|2.056583|2.820768|2.141752|2.532190|1.832937|1.629040|2.862506|2.024529|1.351457|1.267096|1.309248|1.462882|6.897155|4.519052|11.849453|24.005375|36.858105|
|7.984548|17.970353|8.033157|6.540341|7.479653|12.545627|7.670543|5.098902|4.481848|4.948704|25.066902|6.232039|5.355923|4.164010|3.113945|2.520304|3.197273|2.313889|2.741669|2.030386|1.804489|3.213261|2.205177|1.468816|1.350954|1.400006|1.566694|6.075109|3.217196|6.829888|12.685022|4.702530|36.858105|
|17.406231|12.198401|6.961544|4.553780|4.064718|4.645419|3.711890|2.986962|2.813766|3.122276|18.450917|4.855864|3.990484|3.259664|2.571498|2.194722|2.738753|1.918229|2.148309|1.800293|1.625356|2.882757|2.020343|1.358308|1.258957|1.313696|1.447347|4.177987|2.223910|4.463587|6.687884|2.997934|7.017213|0.500000|
|17.569065|12.478094|5.700075|4.245819|3.966861|4.694860|3.841417|3.051177|2.824650|3.079769|18.057894|4.741415|4.009954|3.076474|2.334821|1.992261|2.510818|1.802090|2.038743|1.648041|1.504803|2.691991|1.872027|1.269235|1.177200|1.216365|1.334180|4.195075|2.270623|4.572284|7.105005|3.211488|7.291488|0.300233|0.500000|
|17.577369|12.480764|7.164149|4.807026|3.955630|4.193698|3.309114|2.759598|2.689925|3.065541|18.816805|5.169810|4.084184|3.227463|2.514100|2.141741|2.630930|1.861955|2.084328|1.725609|1.585244|2.853015|1.964933|1.334770|1.229658|1.269674|1.390630|4.019851|2.115197|4.131318|5.733124|2.641418|5.732861|0.299821|0.301771|0.500000|
|6.838157|12.293188|17.372558|8.806279|6.586068|6.306916|4.444059|3.706940|3.758115|4.602529|26.591491|7.125017|5.292406|4.762157|3.998173|3.166869|3.781741|2.583445|2.965683|2.385519|2.099178|3.729592|2.538792|1.673862|1.521387|1.592402|1.793680|5.347734|2.674855|5.258764|6.962682|3.041731|7.291944|0.198344|0.140811|0.166840|0.500000|
|7.427367|12.531621|17.572958|8.943688|5.529566|4.983510|3.642548|3.145544|3.271102|4.064569|25.494840|7.453230|5.159260|4.353046|3.544213|2.868655|3.366287|2.341843|2.655779|2.146456|1.951679|3.539526|2.367799|1.590378|1.439556|1.486612|1.651350|4.773237|2.390207|4.563234|5.773527|2.621905|5.761732|0.180528|0.148352|0.225215|0.301843|0.500000|
|4.211139|7.748924|8.945589|17.665697|8.858438|5.784593|4.220533|3.970867|4.651253|6.838172|45.197542|14.138177|7.750933|7.468025|6.337923|4.332344|4.797351|3.344532|4.021200|2.851492|2.529140|4.644175|2.949369|1.940687|1.715547|1.763134|2.010796|6.550380|3.025920|5.562707|6.055963|2.768534|4.983116|0.109569|0.098198|0.113399|0.219243|0.212635|0.500000|
|4.776723|9.423722|8.912115|17.603795|8.922564|6.172559|4.372795|3.993163|4.531499|6.428483|40.373468|13.119006|7.683478|5.805185|4.285112|3.237540|3.791395|2.773630|3.335102|2.327253|2.125925|3.941406|2.526131|1.698016|1.516539|1.540560|1.727076|6.323350|3.008380|5.555105|6.314830|2.878351|5.515986|0.113532|0.113854|0.131211|0.174008|0.222447|0.305961|0.500000|
|2.808972|4.606871|4.213043|5.187580|5.335209|4.199719|3.710639|3.904639|4.753535|5.865276|43.621564|9.701755|7.854033|12.305651|17.493063|8.861053|9.522572|5.757139|6.895619|4.804859|3.749830|6.564977|4.130015|2.545708|2.209179|2.320934|2.806191|7.466978|3.323380|5.871392|5.416584|2.617404|3.468117|0.078280|0.069468|0.073932|0.127495|0.104115|0.182495|0.118894|0.500000|
|2.786169|4.559815|4.303042|5.623204|4.972386|3.744805|3.197211|3.307608|4.060532|5.340317|49.448443|13.938062|8.425231|12.484916|17.665677|8.910877|7.718245|5.002527|5.659951|4.177672|3.647678|6.873363|3.992096|2.554992|2.169505|2.219504|2.608567|6.435263|2.885992|4.993929|4.725568|2.298516|3.205113|0.075636|0.068443|0.075989|0.121179|0.113257|0.222125|0.138588|0.299233|0.500000|
|2.208974|3.403660|3.016349|3.411593|3.258664|2.765136|2.524600|2.630922|3.038081|3.472879|28.476513|7.023857|5.847928|7.716699|8.946036|17.545977|12.499346|5.715198|4.974063|7.312846|5.696562|9.698609|5.873018|3.451652|2.849891|3.037156|3.787915|5.166546|2.440669|4.220393|3.917729|1.972067|2.470110|0.062118|0.055284|0.060065|0.089920|0.080576|0.115527|0.085315|0.219359|0.212439|0.500000|
|2.065568|3.211596|2.793858|3.302139|3.180391|2.640439|2.429807|2.595470|3.098896|3.566951|33.041132|8.184283|6.969874|9.484185|8.884182|17.555089|12.251643|7.059815|5.781682|6.665002|6.354640|13.320925|6.057763|3.734448|2.935927|2.937657|3.584067|5.430851|2.512311|4.196186|3.732690|1.899392|2.318752|0.056805|0.052286|0.056601|0.079528|0.075205|0.110513|0.086325|0.174096|0.219748|0.300831|0.500000|
|1.802801|2.796397|2.273281|2.632153|2.874687|2.542137|2.560856|2.944940|3.497193|3.461314|28.462726|5.859279|7.020896|7.719184|4.970845|5.715870|12.500511|17.543257|8.952287|7.329699|5.759691|9.586937|6.034489|3.542502|3.022330|3.038681|3.926453|7.019072|3.287257|5.160214|3.957984|2.105270|2.158540|0.049836|0.047013|0.047965|0.065131|0.058725|0.080147|0.068240|0.129350|0.109573|0.127957|0.143498|0.500000|
|1.834183|2.858793|2.361782|2.801423|2.946594|2.516203|2.450974|2.769798|3.377749|3.562683|33.071401|7.013603|8.152990|9.503731|5.793041|7.063637|12.247056|17.544319|8.873476|6.664647|6.397464|13.119612|6.157226|3.800155|3.045377|2.936075|3.650835|6.548815|2.988041|4.697477|3.755837|1.970310|2.147054|0.050142|0.047545|0.049474|0.066412|0.062009|0.087270|0.074234|0.132617|0.131116|0.143487|0.208333|0.300703|0.500000|
|2.082648|3.348381|2.701732|3.339958|3.872486|3.255810|3.291768|4.040771|5.471485|5.333224|49.428846|8.437716|13.949272|12.481050|5.661366|4.989185|7.705598|8.866346|17.681519|4.173178|3.650264|6.795535|4.030037|2.582607|2.237234|2.216302|2.648302|12.134802|4.775344|6.875998|4.822038|2.530911|2.608288|0.056182|0.054459|0.055084|0.074691|0.068468|0.099642|0.088017|0.141616|0.127735|0.109445|0.130375|0.211961|0.217501|0.500000|
|2.282401|3.687846|3.023639|3.668441|4.374747|3.727762|3.782369|4.603679|6.028241|5.817710|43.448979|7.829931|9.702856|12.307642|6.918398|5.786358|9.589747|8.887554|17.517356|4.831140|3.771218|6.553747|4.174429|2.572268|2.260978|2.326098|2.848301|11.875184|4.827329|7.614543|5.483249|2.816667|2.944169|0.062733|0.059047|0.059448|0.086891|0.074842|0.110918|0.091252|0.202135|0.141622|0.130078|0.132932|0.219461|0.174170|0.300192|0.500000|
|1.697436|2.568491|2.108814|2.335171|2.440773|2.208501|2.183811|2.383647|2.678048|2.727762|21.322735|4.776379|4.987440|5.467956|4.278277|5.680348|12.606067|7.135399|4.827511|17.535031|8.900754|10.870721|9.700241|4.680521|4.025039|4.461873|6.927384|5.007306|2.471485|4.127573|3.478752|1.841952|1.955490|0.047792|0.043993|0.045446|0.061947|0.055344|0.071918|0.059942|0.116893|0.098407|0.148558|0.137862|0.224024|0.164165|0.113248|0.133059|0.500000|
|1.811357|2.726704|2.292469|2.506732|2.523669|2.260684|2.169887|2.300529|2.573324|2.727382|21.334809|4.997592|4.773376|5.471239|4.828248|7.180569|12.610622|5.678067|4.277752|17.532110|8.924643|11.057763|9.504398|4.624044|3.867248|4.472354|6.631454|4.603060|2.259468|3.870523|3.459792|1.798263|2.036663|0.051374|0.046355|0.048854|0.068296|0.060867|0.079140|0.063760|0.132290|0.113601|0.225653|0.165724|0.148200|0.138151|0.098260|0.117122|0.304735|0.500000|
|1.359316|1.999513|1.634327|1.771729|1.742692|1.579299|1.521999|1.605366|1.775732|1.869824|15.160466|3.728976|3.632824|3.477464|2.719780|3.457246|4.901006|3.259399|2.617944|4.497633|6.726385|11.695035|12.344308|17.554141|8.744791|6.583376|6.180241|3.238034|1.637062|2.753795|2.476270|1.315465|1.458945|0.037942|0.035361|0.037497|0.046778|0.044861|0.054348|0.047496|0.069650|0.071772|0.097101|0.105114|0.087968|0.097620|0.067610|0.067385|0.112476|0.120980|0.500000|
|1.335843|1.979642|1.603665|1.760710|1.765182|1.599192|1.560335|1.671712|1.862342|1.932414|15.828156|3.799651|3.895165|3.646175|2.723610|3.403720|5.113454|3.660931|2.852479|4.623680|7.156900|13.085378|12.352617|17.631515|8.678652|5.722483|5.893334|3.471314|1.754507|2.902013|2.528801|1.354172|1.458956|0.037089|0.034945|0.036651|0.045600|0.043613|0.053572|0.047366|0.069338|0.070453|0.090506|0.103403|0.102181|0.113553|0.075258|0.072388|0.121918|0.113756|0.302769|0.500000|
|1.184660|1.724552|1.384543|1.478924|1.474158|1.364138|1.334667|1.406305|1.525969|1.572213|12.352948|3.003292|3.010372|2.750989|2.106599|2.526213|3.703512|2.551715|2.121835|3.330565|4.216320|6.896999|7.910283|8.715602|17.585945|8.678505|5.663799|2.805436|1.452535|2.452713|2.203319|1.186443|1.270139|0.033194|0.031101|0.032561|0.039694|0.037874|0.044500|0.039664|0.055655|0.055423|0.070946|0.073225|0.072268|0.074052|0.055910|0.056128|0.091590|0.090813|0.218928|0.192551|0.500000|
|1.212384|1.777013|1.421091|1.530095|1.549829|1.435643|1.419505|1.513572|1.647267|1.675467|13.153346|3.131058|3.240948|2.962807|2.224994|2.668718|4.110692|2.907970|2.361655|3.774584|4.757337|7.470818|9.197778|8.829624|17.542310|8.826216|6.834988|3.075106|1.594075|2.666248|2.336551|1.265144|1.322612|0.033931|0.031907|0.033102|0.040754|0.038498|0.045893|0.040891|0.058968|0.057361|0.073187|0.076240|0.085426|0.083980|0.062565|0.062585|0.109587|0.098359|0.174354|0.220810|0.301854|0.500000|
|1.298314|1.885592|1.528089|1.614682|1.602675|1.486733|1.446888|1.511311|1.630951|1.689523|13.045610|3.173085|3.097768|2.955438|2.354852|2.886448|4.245732|2.730765|2.267085|4.038517|4.742414|7.016449|9.265393|6.841803|8.824655|17.547476|8.843275|2.956065|1.525740|2.614727|2.391572|1.277706|1.390633|0.036754|0.033859|0.035572|0.044508|0.041707|0.048970|0.042661|0.063525|0.061478|0.084996|0.080545|0.076777|0.075902|0.058046|0.061248|0.110074|0.120351|0.184223|0.138048|0.216664|0.173997|0.500000|
|1.233334|1.792250|1.435773|1.518280|1.532340|1.435188|1.416838|1.491261|1.598640|1.626935|12.416762|2.969284|2.992121|2.794682|2.171253|2.593659|3.971031|2.648717|2.205041|3.736731|4.172006|6.156184|7.908850|5.658772|8.656674|17.583838|8.719093|2.936178|1.533343|2.617314|2.353281|1.270601|1.336897|0.034904|0.032374|0.033589|0.041768|0.038875|0.045545|0.040100|0.059220|0.055982|0.074331|0.071272|0.077349|0.072810|0.057165|0.060275|0.110113|0.106552|0.134665|0.126359|0.196073|0.216301|0.301657|0.500000|
|1.402843|2.072212|1.671315|1.799798|1.848212|1.713433|1.701433|1.822226|1.983446|2.005620|15.432463|3.589639|3.709452|3.622782|2.796680|3.460897|5.850338|3.839313|2.992150|6.194074|6.481250|8.388881|12.281694|6.199857|6.620101|8.777953|17.516792|3.694790|1.900006|3.204585|2.785567|1.499154|1.563006|0.039615|0.036697|0.037890|0.048786|0.044636|0.054397|0.047060|0.076307|0.069362|0.096447|0.092291|0.117481|0.102031|0.075985|0.082019|0.210033|0.163614|0.134937|0.145819|0.135275|0.185315|0.174722|0.219962|0.500000|
|1.495404|2.200013|1.799829|1.918633|1.932055|1.782875|1.740256|1.832944|1.992205|2.057857|15.778048|3.747250|3.683843|3.729808|3.041213|3.893733|6.222513|3.697457|2.945240|6.878825|6.782113|8.556308|12.254917|5.855069|5.722250|8.733576|17.590502|3.615607|1.843521|3.162274|2.847908|1.511955|1.642836|0.042517|0.038781|0.040539|0.053122|0.048371|0.058746|0.049779|0.083654|0.076207|0.116351|0.102090|0.105527|0.097171|0.072834|0.081091|0.195569|0.226387|0.144406|0.128539|0.126525|0.138054|0.222427|0.194866|0.301707|0.500000|
|2.088775|3.309190|2.433447|2.785292|3.532464|3.541151|4.363966|6.238903|6.239426|4.367243|26.483971|5.223388|7.262969|4.865237|3.001375|2.645725|3.931686|3.345339|4.215606|2.482503|2.186710|3.855641|2.658371|1.752192|1.622232|1.645767|1.886883|16.639300|17.688694|16.627689|6.700450|3.978825|2.811108|0.056500|0.056931|0.053382|0.067435|0.060043|0.075184|0.073013|0.087287|0.074757|0.066356|0.068016|0.096290|0.083704|0.130766|0.133969|0.071614|0.063781|0.046118|0.049897|0.041394|0.045936|0.043405|0.044152|0.055235|0.052747|0.500000|
|2.220659|3.563522|2.556970|2.975302|3.827510|3.846651|4.755846|6.863704|6.860743|4.749101|28.178318|5.623704|8.140587|4.671363|2.845949|2.452562|3.482577|2.932853|3.716417|2.194507|1.981876|3.569225|2.407949|1.613482|1.485556|1.492999|1.687908|16.609993|17.579459|16.554126|7.149489|4.232337|3.015358|0.058687|0.061240|0.056860|0.068622|0.063149|0.077943|0.080501|0.080966|0.073452|0.061575|0.064414|0.081015|0.076172|0.117153|0.110261|0.061717|0.056807|0.042983|0.046143|0.038277|0.041818|0.039721|0.039876|0.048663|0.047125|0.296601|0.500000|
|2.752618|4.236554|2.831947|2.911070|3.686463|4.630238|6.874387|6.538740|4.470039|3.626269|19.561165|4.316495|4.733388|3.488077|2.425030|2.107191|2.942603|2.239939|2.640984|1.917677|1.689979|2.946692|2.103782|1.396734|1.313990|1.362671|1.529586|7.209985|4.894802|13.388879|16.405589|17.636183|4.058766|0.075922|0.078278|0.066594|0.079926|0.067910|0.073871|0.074247|0.074298|0.063704|0.056061|0.053682|0.061939|0.056669|0.073186|0.083152|0.054092|0.052154|0.037563|0.038836|0.034053|0.036559|0.036790|0.036845|0.043834|0.043932|0.124659|0.121772|0.500000|
|2.872431|4.472709|2.880167|3.004433|3.814598|4.829763|7.097761|6.575855|4.544818|3.725422|20.053099|4.481723|4.963081|3.400831|2.318904|1.996943|2.738004|2.111595|2.509534|1.776818|1.594687|2.823148|1.979785|1.329290|1.244010|1.276011|1.421649|7.200548|4.907082|12.541498|16.418822|17.608282|4.240330|0.076216|0.083838|0.069808|0.077886|0.069515|0.074255|0.079307|0.069238|0.062143|0.052724|0.051753|0.057647|0.054482|0.071053|0.076355|0.049556|0.048037|0.035927|0.037207|0.032399|0.034591|0.034523|0.034364|0.040491|0.040548|0.116544|0.135202|0.299627|0.500000|
|3.047594|4.519675|2.855412|2.809619|3.402269|4.419306|5.883537|4.846322|3.594799|3.151816|17.359284|3.987267|4.170343|3.041781|2.151866|1.876034|2.562629|1.925666|2.230587|1.686663|1.508575|2.646937|1.889363|1.267010|1.194079|1.235964|1.371500|5.656898|3.608537|8.627844|16.999475|17.650899|4.371650|0.083456|0.090599|0.072598|0.079323|0.069098|0.069819|0.072870|0.065208|0.057981|0.050469|0.048347|0.052656|0.049516|0.061652|0.068203|0.047061|0.046283|0.034349|0.035175|0.031174|0.033081|0.033611|0.033416|0.038958|0.039432|0.091030|0.095811|0.299482|0.299532|0.500000|
|7.196513|12.578697|5.780103|5.030063|5.765418|8.946597|7.208014|4.818345|4.071317|4.252151|22.251564|5.497527|4.949291|3.679000|2.693123|2.231436|2.869106|2.102944|2.471959|1.843786|1.655293|2.952053|2.038257|1.367487|1.264685|1.305794|1.451444|5.696985|3.132013|6.726190|13.923893|5.227094|17.603022|0.170326|0.219585|0.146831|0.145205|0.128676|0.110859|0.128254|0.081695|0.076530|0.060529|0.057680|0.055075|0.054628|0.066538|0.073327|0.049697|0.051144|0.037676|0.037849|0.033125|0.034522|0.035967|0.034776|0.040362|0.042053|0.075878|0.083419|0.118240|0.132552|0.139839|0.500000|
|7.296986|12.310010|6.896726|5.398120|5.994489|8.910122|6.755161|4.660434|4.040929|4.316588|22.613962|5.554401|4.850346|3.945030|3.023868|2.491377|3.191080|2.272445|2.649330|2.046749|1.802325|3.173428|2.215344|1.468085|1.357965|1.419294|1.590159|5.654313|3.033957|6.507052|12.366387|4.667344|17.381716|0.213841|0.182904|0.145674|0.206907|0.143628|0.124321|0.124168|0.095777|0.085193|0.068861|0.062951|0.059363|0.058041|0.069161|0.080286|0.055025|0.057634|0.040458|0.040261|0.035431|0.036890|0.039224|0.037769|0.044108|0.046641|0.075399|0.077715|0.115534|0.111293|0.123987|0.303686|0.500000|
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