Version2.1
2021-01-13T12:29:07Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
01-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(c(c1)C)NS(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@H]4[C@@H](N3)c5ccc(cc5)O C13637113
RHF
6-31G(d)
(6D,7F)
Cc1ccc(c(c1)C)NS(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@H]4[C@@H](N3)c5ccc(cc5)O
C01[X(C26H26N2O3S1)]
168
C1
536
Oc1ccc(cc1)[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)S(=O)(=O)Nc1ccc(cc1C)C
Oc1ccc(cc1)[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)S(=O)(=O)Nc1ccc(cc1C)C
Cc1ccc(N[S](=O)(=O)c2ccc3N[C@H]([C@@H]4CC=C[C@@H]4c3c2)c5ccc(O)cc5)c(C)c1
InChIKey=XISXPGFXUZVRTM-VRUMLPLGSA-N
InChI=1S/C26H26N2O3S/c1-16-6-12-24(17(2)14-16)28-32(30,31)20-11-13-25-23(15-20)21-4-3-5-22(21)26(27-25)18-7-9-19(29)10-8-18/h3-4,6-15,21-22,26-29H,5H2,1-2H3/t21-,22+,26-/m0/s1
InChI=1/C26H26N2O3S/c1-16-6-12-24(17(2)14-16)28-32(30,31)20-11-13-25-23(15-20)21-4-3-5-22(21)26(27-25)18-7-9-19(29)10-8-18/h3-4,6-15,21-22,26-29H,5H2,1-2H3/t21-,22+,26-/m0/s1
Cc1ccc(c(c1)C)NS(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@H]4[C@@H](N3)c5ccc(cc5)O
C01[X(C26H26N2O3S1)]
168
C01
536
Oc1ccc(cc1)[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)S(=O)(=O)Nc1ccc(cc1C)C
O[C]1[CH][CH][C]([CH][CH]1)[C@@H]1N[C]2[CH][CH][C]([CH][C]2[C@@H]2[C@H]1CC=C2)S(=O)(=O)N[C]1[CH][CH][C]([CH][C]1C)C
C[C]1[CH][CH][C](N[S](=O)(=O)[C]2[CH][CH][C]3N[C@@H]([C]4[CH][CH][C](O)[CH][CH]4)[C@@H]5CC=C[C@@H]5[C]3[CH]2)[C](C)[CH]1
InChIKey=XISXPGFXUZVRTM-VRUMLPLGSA-N
InChI=1S/C26H26N2O3S/c1-16-6-12-24(17(2)14-16)28-32(30,31)20-11-13-25-23(15-20)21-4-3-5-22(21)26(27-25)18-7-9-19(29)10-8-18/h3-4,6-15,21-22,26-29H,5H2,1-2H3/t21-,22+,26-/m0/s1
InChI=1/C26H26N2O3S/c1-16-6-12-24(17(2)14-16)28-32(30,31)20-11-13-25-23(15-20)21-4-3-5-22(21)26(27-25)18-7-9-19(29)10-8-18/h3-4,6-15,21-22,26-29H,5H2,1-2H3/t21-,22+,26-/m0/s1
3411.1304572563
-1730.6322035
1-A
16302.4031
118
418
536
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.11501 0.12468 0.13574 0.14092 0.14363 0.15535 0.18765 0.21523 0.22016 0.22175 0.23717 0.24015 0.24649 0.25256 0.26936 0.27081 0.27773 0.28052 0.28418 0.28872 0.29788 0.30012 0.30403 0.30809 0.31122 0.31335 0.32301 0.32590 0.33244 0.33332 0.33602 0.33989 0.34336 0.35051 0.35386 0.36065 0.36377 0.36744 0.38114 0.38514 0.39408 0.40163 0.40518 0.40953 0.41673 0.42208 0.42979 0.43482 0.45224 0.45805 0.46426 0.48774 0.48872 0.49826 0.50149 0.51065 0.52328 0.52937 0.53223 0.53879 0.55411 0.55846 0.56734 0.57260 0.58122 0.59275 0.60668 0.61643 0.62178 0.66567 0.66949 0.69036 0.69949 0.70979 0.71651 0.72381 0.72665 0.73363 0.73537 0.74227 0.74697 0.75527 0.75658 0.76640 0.77299 0.77369 0.77834 0.78799 0.79086 0.79364 0.79919 0.80278 0.80917 0.81286 0.82044 0.82287 0.83003 0.83105 0.83188 0.83796 0.84749 0.84877 0.85697 0.85876 0.86931 0.87270 0.87735 0.88418 0.88952 0.89849 0.90330 0.90702 0.91131 0.92146 0.92663 0.93230 0.93925 0.94504 0.95427 0.96204 0.97717 0.97822 0.98752 0.99302 1.00349 1.00702 1.01092 1.01751 1.02518 1.02756 1.03757 1.03999 1.04270 1.05050 1.07436 1.07688 1.08524 1.09517 1.09624 1.10261 1.10882 1.11040 1.11276 1.11559 1.11967 1.13047 1.13196 1.13590 1.14023 1.14160 1.14919 1.15251 1.15724 1.16054 1.16225 1.17018 1.17432 1.17845 1.18365 1.18828 1.19244 1.19694 1.20445 1.20866 1.21051 1.21407 1.22183 1.22411 1.22828 1.23282 1.24092 1.24432 1.24675 1.25518 1.25947 1.26651 1.26776 1.27598 1.29937 1.30712 1.31191 1.31871 1.33181 1.33892 1.34615 1.35977 1.36910 1.37401 1.37857 1.40606 1.41300 1.42191 1.42463 1.42780 1.43550 1.43768 1.45045 1.45836 1.46942 1.47428 1.48936 1.50085 1.50432 1.50941 1.51314 1.53134 1.54465 1.54972 1.55902 1.57213 1.57704 1.59339 1.59615 1.60170 1.61938 1.62663 1.64514 1.64742 1.66272 1.66498 1.67008 1.70373 1.70951 1.72251 1.72719 1.73302 1.74249 1.74936 1.75324 1.75868 1.76778 1.77278 1.78167 1.78946 1.79019 1.79702 1.82140 1.83680 1.86513 1.87653 1.90573 1.91465 1.95214 1.96310 1.97315 1.99493 2.00047 2.01394 2.02159 2.03896 2.06961 2.07369 2.08534 2.09365 2.09529 2.09882 2.10611 2.10815 2.11824 2.12974 2.13500 2.13973 2.14506 2.15400 2.16357 2.16655 2.17154 2.18278 2.18426 2.18975 2.19780 2.20393 2.20817 2.21021 2.21384 2.22312 2.23116 2.24603 2.26586 2.27712 2.28065 2.28862 2.29372 2.29899 2.30493 2.31212 2.32632 2.33725 2.34395 2.35983 2.36577 2.38280 2.39293 2.40142 2.40902 2.41764 2.42492 2.43412 2.44541 2.45049 2.45344 2.46034 2.46987 2.47554 2.47980 2.48690 2.51336 2.52258 2.52977 2.53932 2.54705 2.55734 2.56252 2.58080 2.58363 2.59344 2.59600 2.60336 2.60944 2.62170 2.63349 2.64223 2.64913 2.65324 2.65702 2.65853 2.66461 2.67697 2.69181 2.70451 2.71400 2.72304 2.73904 2.74683 2.75376 2.76639 2.77024 2.77546 2.78837 2.82607 2.84739 2.88168 2.89260 2.90916 2.91955 2.93554 2.94122 2.96744 2.97028 2.97352 2.99307 3.00149 3.00911 3.01743 3.02237 3.03145 3.05121 3.06704 3.07430 3.09430 3.12132 3.13755 3.14871 3.15771 3.16460 3.18623 3.18847 3.20114 3.20964 3.22967 3.24028 3.25263 3.26849 3.29813 3.31271 3.32604 3.32843 3.34857 3.35911 3.36893 3.52273 3.52645 3.59375 3.80958 3.83352 3.83547 4.19917 4.36851 4.46646 4.47536 4.48178 4.48971 4.53804 4.54315 4.54646 4.55884 4.56728 4.58030 4.59354 4.62572 4.64751 4.66573 4.68530 4.71412 4.73593 4.74072 4.76859 4.81483 4.81657 4.86030 4.88401 4.90408 4.97868 5.02037 5.10589 5.18510 5.20463 5.23656
11.18705
1.9982 4.8847 3.5104
6.3384
|XX|YY|ZZ|XY|XZ|YZ|
-193.0260 -200.8883 -188.2476 -21.4896 -1.7383 -5.2575
|XX|YY|ZZ|XY|XZ|YZ|
1.0280 -6.8343 5.8064 -21.4896 -1.7383 -5.2575
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-70.6857 69.8348 8.9395 92.5189 7.7958 21.8414 -10.9346 -18.3064 8.3135 48.3178
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-16619.4440 -4762.3043 -1752.5269 -266.6378 13.6756 -365.3248 62.9891 28.1414 -31.0683 -3015.9357 -2819.5893 -1015.9792 94.4089 -124.3191 -93.0222
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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
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11.9942 17.5819 20.5093 25.6262 29.9746 37.3969 55.5675 76.6613 97.8246 103.0584 124.0003 134.7522 146.9061 164.6596 178.4882 209.5420 223.9422 226.3031 259.9339 273.9593 289.8989 293.7556 304.0280 325.4701 338.8563 346.4195 357.5478 389.1491 397.9153 431.9346 451.2616 458.9755 461.9380 476.5543 494.6486 505.0620 517.9072 522.6999 532.8976 554.8354 572.3928 577.7916 584.8133 601.6195 617.4336 620.7595 636.9956 655.6132 681.1734 701.5847 738.8991 749.5802 777.3068 792.0364 793.4218 804.0979 811.7101 833.6746 858.7514 876.5785 886.1998 894.4824 919.0170 925.3868 925.9275 937.6282 939.0329 957.5394 971.8425 991.7348 994.3742 1022.5035 1033.0517 1055.4296 1065.8888 1070.2838 1081.8548 1093.2086 1095.4546 1097.7616 1099.5864 1102.1680 1104.9070 1109.8165 1124.2792 1169.2713 1172.2232 1172.3012 1196.5910 1206.6322 1224.1978 1227.9271 1240.1820 1246.6354 1248.3248 1255.6384 1259.1472 1282.9427 1291.4576 1302.2336 1305.4377 1312.8771 1333.1642 1345.0097 1362.4848 1380.8809 1395.1736 1401.5861 1408.6386 1413.6539 1420.7848 1428.1397 1434.7785 1462.1445 1465.5620 1475.8264 1487.7222 1501.1277 1516.7052 1537.0533 1555.3275 1560.8582 1566.9976 1569.3592 1584.3232 1604.6885 1635.5672 1636.8526 1637.4972 1645.7774 1648.8280 1663.3908 1674.9882 1684.2469 1698.3162 1776.0155 1779.9758 1791.9122 1798.1624 1820.2309 1824.8322 1853.3399 3196.1073 3202.4640 3202.6358 3214.1322 3216.0691 3229.0692 3256.0786 3258.2818 3259.6405 3279.7001 3293.9734 3345.4619 3347.2392 3352.3235 3357.2089 3361.8624 3368.1072 3392.9618 3393.5597 3398.3911 3402.7072 3410.0906 3420.5642 3837.9114 3838.3828 4115.4354
5.5054 5.4923 4.4810 1.0411 3.7977 4.5281 4.9045 5.0565 4.5021 4.6281 4.1235 6.0884 4.5752 1.0673 5.2293 5.3828 2.6436 5.8896 5.1263 5.7646 3.8561 4.7077 3.5533 1.1251 4.9107 4.9934 4.9017 4.0576 5.1510 4.0655 3.6690 3.6859 3.1245 2.9107 2.3989 2.4006 2.9939 2.3678 4.0386 5.7904 2.3966 3.7453 2.6438 4.2927 4.6944 3.6339 3.3840 4.4960 4.8666 7.0252 5.3386 4.7921 5.0064 2.8491 3.7446 3.6127 2.3048 5.0500 4.0962 3.6320 3.0788 3.1710 2.0199 1.7791 1.8492 1.7797 1.8697 2.5095 2.9242 3.0244 1.3325 3.8473 2.2791 1.8145 1.6551 1.4086 2.2001 1.3433 1.3252 1.5454 1.4268 1.4910 1.6170 2.5846 2.0696 1.5062 1.7045 2.3233 2.2564 3.1614 2.0524 2.4547 1.1569 2.1385 1.9346 4.2922 2.0339 3.0083 1.2864 1.1515 2.1449 2.3066 2.9082 1.9350 1.7672 4.4855 1.4199 1.7553 2.6034 1.9010 1.8124 1.6083 1.3432 4.3779 1.4532 1.4240 1.4396 1.5059 1.5522 1.5545 2.1493 2.2145 1.2531 1.3678 1.7330 2.3786 1.0500 1.0842 1.0513 1.1067 1.1825 1.9705 2.3411 2.4421 2.5884 4.8428 5.6714 5.5194 5.0131 5.7094 5.5532 6.1420 1.0471 1.0398 1.0611 1.0859 1.0857 1.1022 1.0895 1.0989 1.0915 1.1037 1.1025 1.0903 1.0914 1.0914 1.0910 1.0915 1.0867 1.0947 1.1013 1.0960 1.0926 1.0942 1.0946 1.0767 1.0769 1.0668
0.0005 0.0010 0.0011 0.0004 0.0020 0.0037 0.0089 0.0175 0.0254 0.0290 0.0374 0.0651 0.0582 0.0171 0.0982 0.1393 0.0781 0.1777 0.2041 0.2549 0.1909 0.2394 0.1935 0.0702 0.3322 0.3531 0.3692 0.3620 0.4805 0.4469 0.4402 0.4575 0.3928 0.3895 0.3458 0.3608 0.4731 0.3811 0.6757 1.0502 0.4626 0.7367 0.5327 0.9154 1.0544 0.8250 0.8090 1.1386 1.3304 2.0374 1.7173 1.5864 1.7822 1.0531 1.3889 1.3763 0.8947 2.0679 1.7798 1.6443 1.4246 1.4948 1.0052 0.8976 0.9341 0.9219 0.9714 1.3557 1.6273 1.7526 0.7763 2.3699 1.4331 1.1909 1.1079 0.9507 1.5172 0.9459 0.9369 1.0972 1.0164 1.0672 1.1631 1.8757 1.5413 1.2133 1.3800 1.8812 1.9035 2.7119 1.8122 2.1807 1.0484 1.9581 1.7762 3.9871 1.8999 2.9173 1.2641 1.1505 2.1536 2.3425 3.0454 2.0624 1.9328 5.0394 1.6284 2.0317 3.0437 2.2383 2.1555 1.9327 1.6292 5.5143 1.8390 1.8274 1.8773 1.9993 2.1038 2.1638 3.0634 3.1787 1.8129 1.9848 2.5629 3.6088 1.6549 1.7115 1.6610 1.7661 1.8941 3.2122 3.8699 4.0816 4.3986 9.0000 10.5870 10.4418 9.5502 11.1454 10.8954 12.4299 6.3021 6.2827 6.4122 6.6096 6.6163 6.7712 6.8057 6.8734 6.8329 6.9950 7.0478 7.1898 7.2044 7.2263 7.2450 7.2683 7.2635 7.4248 7.4727 7.4581 7.4535 7.4966 7.5457 9.3436 9.3477 10.6452
0.1484 0.6528 0.4262 0.0572 1.1364 0.1857 0.0578 0.0815 1.3872 0.7174 1.4274 1.4280 1.3314 0.6574 0.2213 1.0237 3.0258 1.7081 1.2030 2.3979 2.1457 1.5198 1.9074 127.8737 1.8965 13.0762 2.6567 0.7416 8.7298 3.4410 5.2668 18.8022 1.4175 23.0825 10.3264 60.4809 16.7013 52.5743 8.3436 20.0919 84.7105 6.9033 25.1247 71.0543 12.5672 10.4954 12.9295 58.8479 122.9576 36.8704 94.5185 70.5265 14.2763 20.9646 14.4689 8.4575 13.8659 0.6906 16.6859 2.5804 3.0608 3.9939 33.1458 20.8941 15.9106 14.2523 38.0746 18.2240 43.1079 143.6471 2.1289 52.3227 9.7124 1.5441 1.6154 1.3129 0.4875 0.0736 0.9948 1.1811 5.6556 3.5806 6.2294 2.6014 11.4621 0.5584 4.6510 7.7481 29.1213 105.7770 14.5591 20.2046 2.8604 88.6091 3.6541 229.8577 95.4191 40.2382 15.4085 34.3478 2.7573 16.9110 64.9207 27.4433 120.6795 23.3037 18.1832 67.4295 138.0119 11.5553 33.5620 19.4566 21.4455 165.6271 0.9904 11.8834 9.3550 31.4896 6.4614 28.2799 18.7259 30.1533 1.0618 22.6626 21.4856 19.5420 3.6889 3.6881 3.3868 0.8824 13.0686 12.7748 282.1562 86.0979 93.4659 44.3881 3.9505 85.0639 73.6781 2.0429 67.1117 3.8258 35.0063 39.1299 32.4771 11.3677 57.1878 14.1033 64.1332 27.2159 21.5771 22.5765 17.7122 34.7698 3.7840 20.0652 17.9334 18.2906 10.1548 14.0935 13.5046 10.9636 5.6849 1.0453 0.6457 47.4788 29.7370 90.5341
0.6532 0.8718 6.0229 0.5191 2.8243 6.0146 3.4190 2.9043 0.3102 1.8474 2.9058 3.2635 1.2448 0.5110 0.8981 2.5691 2.7841 2.0235 1.3417 2.4706 0.4924 1.4913 2.3877 1.6331 3.3690 3.7993 3.4253 2.7669 1.0551 1.4351 0.2494 4.0034 0.1376 1.9805 0.8627 0.2686 4.0024 11.1197 1.3180 1.2476 5.1790 5.9540 4.3324 1.9016 2.1103 3.5870 2.0026 2.6900 0.8961 9.5551 4.0744 2.5252 8.5981 11.5765 4.8180 0.9639 4.3201 7.9498 3.9459 5.0160 12.6015 5.4870 9.3874 12.2825 16.4937 2.3851 4.6946 0.6225 7.9258 5.7534 3.4636 3.6252 6.7600 1.9554 3.1411 1.1196 3.4141 0.2083 0.3434 1.4142 1.7999 2.5428 4.1485 0.2286 2.8147 1.2256 2.6658 4.3376 1.0587 12.1660 3.5111 3.0648 14.7884 5.9938 2.1873 20.2927 2.4302 8.1549 2.9025 5.4518 0.9569 10.3544 22.1096 2.8377 8.2173 30.1224 8.0284 10.8583 10.7831 3.6030 1.5784 4.0253 18.4259 4.2790 1.6531 12.2121 1.5013 1.9810 1.4895 2.9010 6.1970 6.1445 11.7980 7.2095 9.4473 0.6808 18.3294 12.6202 14.4551 16.2254 14.4925 1.0056 24.9193 7.6394 0.4854 41.6033 14.1178 8.4247 84.4729 46.7303 47.5705 23.1428 126.9623 187.0078 84.5408 62.8442 87.9797 85.3191 88.4961 107.3762 65.9808 52.3709 45.9864 4.2594 125.0159 59.5037 88.2704 101.4337 74.9850 132.0081 64.0540 97.0963 103.7839 92.9256 70.2171 33.8348 103.9314 91.7770
0.7495 0.7018 0.7099 0.7464 0.7389 0.7456 0.6916 0.7492 0.4807 0.7481 0.7062 0.7222 0.6134 0.6492 0.7363 0.6889 0.7366 0.2268 0.5636 0.3362 0.5807 0.6639 0.2823 0.7398 0.2111 0.6222 0.3971 0.7433 0.4625 0.5365 0.6077 0.5507 0.7037 0.5315 0.5428 0.1258 0.7183 0.1424 0.4222 0.6516 0.3369 0.3138 0.3225 0.3842 0.7488 0.7500 0.4330 0.3954 0.4739 0.5586 0.7006 0.5195 0.1278 0.1923 0.2233 0.6665 0.7137 0.2547 0.1823 0.0278 0.0370 0.5644 0.1627 0.1930 0.1677 0.1461 0.6752 0.7135 0.1186 0.2362 0.5520 0.6464 0.1853 0.2263 0.3768 0.4634 0.2467 0.5734 0.4458 0.7354 0.6894 0.6465 0.5776 0.4218 0.1073 0.7422 0.6128 0.7499 0.7234 0.2262 0.3707 0.4540 0.5230 0.0753 0.5075 0.0665 0.1967 0.3906 0.7457 0.3736 0.5157 0.1418 0.3026 0.3980 0.1553 0.1020 0.4260 0.5930 0.1118 0.5644 0.7500 0.3871 0.5271 0.6503 0.7500 0.2463 0.6135 0.5849 0.5086 0.6859 0.3581 0.3114 0.5992 0.5596 0.6652 0.1285 0.7230 0.7151 0.5403 0.6675 0.7064 0.1237 0.2758 0.4367 0.7337 0.5439 0.2916 0.6246 0.5658 0.5876 0.4893 0.1732 0.1004 0.0990 0.0912 0.2129 0.2895 0.7333 0.2066 0.7434 0.5806 0.7390 0.7467 0.6575 0.3889 0.3441 0.3513 0.3198 0.6181 0.2856 0.2083 0.1355 0.2187 0.2347 0.2272 0.4116 0.1731 0.2827
0.8568 0.8248 0.8303 0.8548 0.8499 0.8543 0.8177 0.8567 0.6493 0.8559 0.8278 0.8387 0.7604 0.7873 0.8481 0.8158 0.8483 0.3697 0.7209 0.5032 0.7347 0.7980 0.4403 0.8505 0.3485 0.7671 0.5684 0.8527 0.6325 0.6984 0.7560 0.7103 0.8261 0.6941 0.7036 0.2235 0.8361 0.2493 0.5937 0.7890 0.5040 0.4777 0.4877 0.5551 0.8564 0.8571 0.6043 0.5667 0.6431 0.7168 0.8239 0.6837 0.2267 0.3226 0.3651 0.7999 0.8329 0.4060 0.3084 0.0541 0.0714 0.7216 0.2799 0.3235 0.2872 0.2549 0.8061 0.8328 0.2121 0.3822 0.7113 0.7852 0.3127 0.3691 0.5474 0.6334 0.3957 0.7288 0.6166 0.8475 0.8162 0.7853 0.7323 0.5934 0.1939 0.8520 0.7599 0.8571 0.8395 0.3690 0.5409 0.6245 0.6868 0.1401 0.6733 0.1247 0.3288 0.5618 0.8543 0.5440 0.6805 0.2484 0.4646 0.5694 0.2689 0.1850 0.5975 0.7445 0.2012 0.7216 0.8571 0.5582 0.6903 0.7881 0.8571 0.3952 0.7604 0.7381 0.6743 0.8137 0.5273 0.4749 0.7494 0.7176 0.7989 0.2278 0.8392 0.8339 0.7016 0.8006 0.8279 0.2202 0.4324 0.6079 0.8464 0.7046 0.4515 0.7689 0.7227 0.7402 0.6570 0.2953 0.1826 0.1801 0.1671 0.3511 0.4490 0.8461 0.3425 0.8528 0.7347 0.8499 0.8550 0.7934 0.5601 0.5120 0.5199 0.4846 0.7640 0.4443 0.3448 0.2386 0.3589 0.3802 0.3702 0.5831 0.2950 0.4408
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
6 6 6 6 6 6 6 6 7 16 8 8 6 6 6 6 6 6 6 1 6 6 6 6 1 6 1 7 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 31.97207 15.99491 15.99491 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 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
8075.7164 23509.8948 27288.2092
0.99993 -0.01197 0.00034 0.01197 0.99988 -0.01031 -0.00022 0.01031 0.99995
1
0.01073 0.00368 0.00317
0.22348 0.07677 0.06614
17.26 25.30 29.51 36.87 43.13 53.81 79.95 110.30 140.75 148.28 178.41 193.88 211.37 236.91 256.80 301.48 322.20 325.60 373.99 394.17 417.10 422.65 437.43 468.28 487.54 498.42 514.43 559.90 572.51 621.46 649.26 660.36 664.63 685.66 711.69 726.67 745.15 752.05 766.72 798.28 823.55 831.31 841.42 865.60 888.35 893.13 916.49 943.28 980.06 1009.42 1063.11 1078.48 1118.37 1139.56 1141.56 1156.92 1167.87 1199.47 1235.55 1261.20 1275.04 1286.96 1322.26 1331.43 1332.20 1349.04 1351.06 1377.69 1398.26 1426.89 1430.68 1471.15 1486.33 1518.53 1533.58 1539.90 1556.55 1572.88 1576.11 1579.43 1582.06 1585.77 1589.71 1596.78 1617.59 1682.32 1686.57 1686.68 1721.63 1736.07 1761.35 1766.71 1784.35 1793.63 1796.06 1806.58 1811.63 1845.87 1858.12 1873.62 1878.23 1888.94 1918.13 1935.17 1960.31 1986.78 2007.34 2016.57 2026.72 2033.93 2044.19 2054.77 2064.33 2103.70 2108.62 2123.39 2140.50 2159.79 2182.20 2211.48 2237.77 2245.73 2254.56 2257.96 2279.49 2308.79 2353.22 2355.07 2355.99 2367.91 2372.30 2393.25 2409.93 2423.26 2443.50 2555.29 2560.99 2578.16 2587.15 2618.91 2625.53 2666.54 4598.49 4607.63 4607.88 4624.42 4627.21 4645.91 4684.77 4687.94 4689.90 4718.76 4739.29 4813.37 4815.93 4823.25 4830.27 4836.97 4845.96 4881.72 4882.58 4889.53 4895.74 4906.36 4921.43 5521.90 5522.58 5921.19
0.506898
0.533397
0.534341
0.446081
-1730.125306
-1730.098807
-1730.097862
-1730.186122
2.960255D-04
MUNgauss
RevisionA2.0
retrievium
13-Jan-2021
DUDE Cc1ccc(c(c1)C)NS(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@H]4[C@@H](N3)c5ccc(cc5)O C13637113
RHF
6-31G(d)
(6D,10F)
C1
446.166415
|X|Y|Z|
58.173293 36.970686 107.477657
61.371459
27
|36.858105|
|12.606764|36.858105|
|7.544524|13.723566|36.858105|
|5.015161|7.908027|13.776746|36.858105|
|4.426182|6.820473|7.930187|13.737046|36.858105|
|4.992621|7.824413|6.834249|7.897282|13.652856|36.858105|
|7.551451|13.719373|8.001962|6.930342|7.976586|13.716252|36.858105|
|3.784505|4.999318|4.431347|5.001208|7.503229|12.601761|7.573788|36.858105|
|3.325238|4.516150|5.153937|7.860745|13.363251|7.769546|5.142443|6.529012|53.358707|
|2.804792|3.584814|4.114475|5.705438|7.029045|5.098534|3.871251|4.671474|15.730881|388.023441|
|2.367853|2.911943|3.236605|4.195470|5.023038|4.035825|3.162772|4.028361|10.663183|94.648019|73.516695|
|2.862643|3.614761|4.428755|6.172936|6.175925|4.408045|3.629371|3.771630|10.450522|94.802031|13.567017|73.516695|
|2.765026|3.453540|3.702902|4.610731|5.685840|4.927027|3.852607|4.856465|9.405269|76.954418|13.087635|13.130638|36.858105|
|2.408099|2.905966|2.999561|3.562158|4.368138|4.124756|3.303106|4.525133|7.175842|49.542686|11.587970|8.914004|13.715960|36.858105|
|2.282897|2.674473|2.685360|3.037700|3.588311|3.585514|3.029907|3.979818|5.401134|33.770774|7.893477|6.884053|7.979123|13.846911|36.858105|
|2.423197|2.803001|2.786095|3.056786|3.489048|3.541358|3.124542|3.743591|4.913652|29.852452|6.553877|6.577978|6.858491|7.888908|13.608054|36.858105|
|2.795730|3.294146|3.330107|3.652482|4.068246|4.022600|3.588756|3.934229|5.483993|33.601226|6.782079|7.817721|7.882909|6.801466|7.867572|13.606730|36.858105|
|3.026854|3.748542|3.987802|4.692411|5.336082|4.827895|4.058770|4.456336|7.403477|49.561577|8.794744|11.392828|13.733602|7.929563|6.912840|7.961464|13.774109|36.858105|
|2.880141|3.246391|3.228517|3.329456|3.488878|3.520823|3.388921|3.325268|4.460975|25.820040|5.329247|6.441469|4.999934|4.405508|4.977523|7.482510|12.503387|7.550881|36.858105|
|2.721138|3.036229|3.121333|3.223657|3.256431|3.165453|3.060197|2.930926|4.212962|25.054112|5.184484|6.570136|4.611468|3.978178|4.310822|5.917214|8.935873|6.770091|17.541876|0.500000|
|3.608417|4.019472|3.812348|3.708425|3.812620|4.027780|4.142983|3.637158|4.545561|24.407975|4.975163|6.125961|4.364664|3.765250|4.016603|5.300176|7.578240|6.181848|12.536733|0.244137|36.858105|
|3.439827|3.649811|3.299749|3.150149|3.296400|3.652671|3.870164|3.461870|3.957715|20.661631|4.372298|5.055037|3.611603|3.317635|3.653049|4.721703|5.731290|4.627019|8.075765|0.166972|14.454724|36.858105|
|2.724815|2.895226|2.684656|2.649365|2.822703|3.078439|3.117870|3.083121|3.555237|19.101768|4.170547|4.593119|3.425811|3.340216|3.930610|5.326932|5.705061|4.230374|7.749413|0.158786|8.124822|12.634090|36.858105|
|2.503990|2.715599|2.630746|2.666663|2.812823|2.924380|2.865152|2.887636|3.644503|20.603510|4.479428|5.035915|3.824020|3.700335|4.461212|6.628769|7.413575|4.937268|12.296223|0.242745|8.009372|8.005631|12.336452|36.858105|
|2.371898|2.516878|2.458913|2.458766|2.529017|2.596314|2.587430|2.523548|3.268800|18.461663|4.046312|4.628212|3.274887|3.133462|3.637585|4.960460|5.578272|4.134617|8.922209|0.229917|6.731526|6.721330|8.925987|17.585175|0.500000|
|2.148603|2.344214|2.294197|2.380972|2.556710|2.634152|2.508104|2.698517|3.444207|19.912993|4.488553|4.751147|3.749235|3.916455|5.122405|7.712457|6.593410|4.474904|7.347601|0.170738|5.093578|5.096767|7.360211|12.418955|0.248230|36.858105|
|2.021495|2.169587|2.096520|2.150735|2.306856|2.411812|2.326705|2.502043|3.093225|17.473185|4.003073|4.156145|3.168681|3.353787|4.291951|5.770879|4.941883|3.639604|5.477231|0.130854|4.341218|4.679865|7.149424|8.970514|0.208508|17.552023|0.500000|
|2.199842|2.459240|2.403730|2.555771|2.843595|2.949138|2.710204|3.136894|3.923926|22.891582|5.207379|5.215166|4.582170|5.197383|7.932733|13.803747|7.881307|5.199850|6.580814|0.147044|4.789503|4.690208|6.121655|7.833014|0.158165|13.124860|0.259753|53.358707|
|1.925490|2.090147|2.093314|2.186112|2.300892|2.301938|2.187622|2.321295|3.152357|18.713313|4.287092|4.582011|3.402419|3.520293|4.370106|5.811105|5.291027|3.960979|5.770449|0.159625|4.072959|3.868948|4.866777|7.464970|0.202011|12.451076|0.250252|10.325411|36.858105|
|1.773124|1.886172|1.883439|1.936079|2.005707|2.012412|1.948109|2.015411|2.721581|15.844619|3.661440|3.939331|2.744317|2.799262|3.316098|4.109519|3.927257|3.142622|4.489415|0.128580|3.484638|3.419351|4.244730|5.845548|0.183867|7.567539|0.201517|6.915702|13.648343|36.858105|
|1.615674|1.712373|1.729458|1.782152|1.827085|1.809494|1.750437|1.801500|2.499656|14.645535|3.427450|3.689926|2.461333|2.497907|2.862882|3.363614|3.265099|2.755998|3.607295|0.107353|2.903900|2.802727|3.278120|4.226270|0.131521|5.005847|0.133192|5.283842|7.853093|13.825460|36.858105|
|1.578269|1.689880|1.730109|1.807455|1.851834|1.805378|1.724865|1.794205|2.573922|15.404899|3.641478|3.904350|2.572755|2.616377|2.952999|3.366187|3.261981|2.830903|3.430573|0.104186|2.735859|2.569030|2.906426|3.727179|0.110657|4.397631|0.111699|5.037999|6.795972|7.965748|13.708907|36.858105|
|1.679680|1.828307|1.885088|2.002253|2.072656|2.001574|1.880657|1.995858|2.924170|17.976011|4.250937|4.521921|3.085680|3.171198|3.619815|4.121354|3.917631|3.378431|3.901643|0.118574|2.987014|2.737442|3.077333|4.051538|0.114091|4.951759|0.118157|5.980883|7.877324|6.925612|7.956207|13.787991|36.858105|
|1.859591|2.045076|2.089617|2.227513|2.344242|2.287281|2.133201|2.299533|3.295490|20.311974|4.715327|4.997589|3.700588|3.861004|4.691132|5.794430|5.251220|4.174419|5.102514|0.149308|3.634986|3.308273|3.842503|5.420453|0.143834|7.402650|0.158828|8.757396|13.757285|8.016776|6.891132|7.932460|13.710913|36.858105|
|1.441745|1.533751|1.577475|1.644334|1.670840|1.621074|1.554337|1.605914|2.327519|13.850407|3.312029|3.540900|2.240587|2.267175|2.490022|2.745254|2.689811|2.420087|2.804168|0.085117|2.327828|2.194599|2.423828|2.970193|0.088125|3.353031|0.087464|4.003278|4.586222|5.282442|8.126671|14.095460|7.934385|5.209100|73.516695|
|17.530255|8.846127|6.285403|4.462939|3.977949|4.423635|6.244705|3.481662|4.193822|18.312891|3.951700|4.648486|2.484954|2.197266|2.074463|2.165967|2.445979|2.648015|2.484493|0.065658|3.000244|2.896637|2.378027|2.198488|0.058088|1.925117|0.050674|2.693585|1.740939|1.612386|1.480655|1.451264|1.540129|1.690709|2.373759|0.500000|
|17.568624|8.831233|5.631417|4.195368|3.961961|4.699829|7.104487|3.777780|4.171529|18.688793|3.985871|4.679242|2.680368|2.378651|2.300699|2.469156|2.820279|2.958163|2.951796|0.076099|3.788739|3.785973|2.952526|2.624791|0.068870|2.232907|0.058925|3.097657|1.972283|1.821852|1.646155|1.592187|1.686377|1.878018|2.575290|0.302121|0.500000|
|17.569121|8.835976|7.066423|4.694284|3.956921|4.183230|5.650844|3.248419|4.172935|19.081688|4.020914|5.015662|2.647664|2.291755|2.183003|2.342456|2.733842|2.948590|2.887865|0.077435|3.621812|3.391057|2.676456|2.498724|0.066867|2.124265|0.055358|2.910087|1.927403|1.789080|1.639055|1.600449|1.694097|1.862169|2.607473|0.302205|0.301604|0.500000|
|6.977768|8.903830|17.704968|8.957488|5.650794|4.930996|5.665885|3.544277|5.699928|25.433682|5.139170|7.143816|3.220705|2.648485|2.401189|2.506947|2.981631|3.494438|2.971214|0.081865|3.468749|3.015108|2.475381|2.449693|0.064846|2.136171|0.054427|2.992413|1.981055|1.805413|1.674089|1.676452|1.811186|1.980802|2.739193|0.168881|0.142546|0.210774|0.500000|
|4.086138|5.631623|8.906022|17.767593|8.966444|5.641944|4.985793|4.086508|9.911081|42.624281|7.870846|13.206018|4.457170|3.430909|2.894419|2.884896|3.423394|4.436326|3.116039|0.086249|3.334622|2.821312|2.428916|2.503413|0.064868|2.266124|0.056700|3.290540|2.127441|1.890617|1.761935|1.807487|2.007922|2.203465|2.944983|0.104093|0.096572|0.111181|0.215491|0.500000|
|7.030832|8.943336|5.675834|4.980021|5.668596|8.965368|17.695960|7.088642|5.672010|23.425071|4.965962|5.441781|3.396168|3.042443|2.880478|2.987354|3.330845|3.578316|3.205364|0.079390|3.950292|3.924238|3.180406|2.817594|0.070638|2.472013|0.064773|3.625374|2.130210|1.911151|1.708768|1.667935|1.803896|2.048100|2.671672|0.167823|0.214765|0.143952|0.124402|0.108052|0.500000|
|3.317928|4.258712|3.958034|4.578589|6.704634|8.815986|5.836965|17.567744|9.045746|37.458968|8.066575|7.172088|6.097215|5.941974|5.115690|4.614248|4.695064|5.314736|3.724025|0.089590|3.898203|3.664976|3.363710|3.211688|0.076339|3.061872|0.077833|5.046925|2.599997|2.211720|1.960942|1.960589|2.211391|2.591392|3.089818|0.083901|0.092541|0.081799|0.090164|0.108146|0.151823|0.500000|
|3.842021|4.778460|3.988789|4.179176|5.562854|8.874790|7.329159|17.595856|6.513242|26.566664|5.868611|5.618210|4.020336|3.873038|3.628170|3.520178|3.639361|3.881066|3.203580|0.077617|3.593919|3.589903|3.196444|2.877339|0.069907|2.672194|0.070097|4.180962|2.266250|1.987520|1.766285|1.738268|1.911679|2.202543|2.765640|0.098479|0.111372|0.090223|0.090719|0.096157|0.228424|0.302218|0.500000|
|3.360955|4.297128|3.958637|4.542708|6.568822|8.802962|5.938705|17.514231|8.728295|31.629611|7.270217|6.321494|4.288467|4.124572|3.562301|3.247305|3.331394|3.777946|2.836278|0.071022|3.025798|2.891567|2.636668|2.505663|0.061731|2.390881|0.062076|3.764887|2.099895|1.839405|1.663972|1.668600|1.852316|2.103871|2.679720|0.089092|0.091748|0.080844|0.090181|0.107069|0.155916|0.301588|0.302921|0.500000|
|3.047995|4.000388|4.294711|5.854054|9.161838|7.137753|4.739202|7.217905|25.977417|61.287430|13.730885|10.203734|6.066613|5.239707|3.946415|3.462404|3.674510|4.664142|2.987592|0.077553|3.026060|2.715520|2.488669|2.519549|0.062599|2.427073|0.061257|3.817913|2.211282|1.913644|1.757525|1.806698|2.047407|2.305065|2.910896|0.079874|0.079461|0.077182|0.098953|0.150154|0.111736|0.204445|0.142490|0.222188|0.500000|
|2.229248|2.671199|2.765773|3.300881|4.052370|3.798925|3.032402|4.282138|7.014014|47.184138|13.407021|8.245118|8.906292|17.750897|8.939467|5.621521|4.917447|5.643555|3.529563|0.090618|3.124484|2.821176|2.841616|3.077972|0.074233|3.281811|0.080581|5.723300|3.024956|2.476843|2.253289|2.375743|2.842948|3.330448|3.730084|0.057397|0.060894|0.058724|0.068263|0.089552|0.078036|0.151795|0.101357|0.114807|0.151649|0.500000|
|2.058730|2.368042|2.357511|2.629928|3.072366|3.113880|2.677254|3.537928|4.621548|27.870706|6.915912|5.778862|5.662759|8.959235|17.703504|8.889568|5.615497|4.971686|4.064776|0.099797|3.384081|3.205097|3.546634|3.920768|0.090907|4.732435|0.116182|9.898885|4.119002|3.197183|2.783851|2.868933|3.475840|4.395160|4.334339|0.052563|0.057942|0.054629|0.059113|0.069946|0.071988|0.123011|0.091823|0.090576|0.096404|0.215617|0.500000|
|3.353190|4.216310|4.715838|5.562107|5.771966|4.938737|4.312326|4.184582|7.435158|47.483186|8.116834|12.942405|8.953492|5.652874|4.974696|5.656445|8.955529|17.738408|7.035023|0.192649|6.460810|4.580988|3.941832|4.512161|0.110205|3.888671|0.089905|5.714140|3.545366|2.927232|2.611076|2.674895|3.115726|3.695892|4.129808|0.080282|0.089026|0.092565|0.115535|0.147700|0.102393|0.129583|0.101726|0.099243|0.124013|0.124354|0.107878|0.500000|
|4.301502|4.903606|4.720857|4.434032|4.349572|4.495372|4.779630|3.784225|4.946481|25.929923|5.147332|6.726571|4.378890|3.605417|3.636285|4.476074|6.333502|6.147340|8.342134|0.201789|17.719838|8.952342|5.631958|5.590723|0.140548|4.024876|0.097266|5.327749|3.426501|2.993175|2.585840|2.485217|2.710700|3.193916|3.837001|0.096158|0.122104|0.122338|0.118859|0.108784|0.121267|0.109087|0.102011|0.087337|0.089178|0.084378|0.085232|0.201423|0.500000|
|3.807703|3.858889|3.341576|3.081195|3.193878|3.641184|4.070851|3.425087|3.755273|18.973373|4.051974|4.645064|3.175368|2.929404|3.147554|3.834961|4.459759|3.881237|5.609739|0.127461|8.961092|17.714805|8.357627|5.587259|0.140379|4.025875|0.107097|5.181250|3.196538|2.913912|2.451209|2.255028|2.373060|2.789498|3.490419|0.088234|0.121905|0.103321|0.085026|0.075745|0.119301|0.097123|0.101652|0.079687|0.072097|0.070868|0.078289|0.108940|0.207088|0.500000|
|2.506508|2.587964|2.397677|2.338261|2.454944|2.665337|2.741601|2.669310|3.102428|16.579435|3.679957|4.026239|2.869856|2.822468|3.271807|4.191781|4.356995|3.426938|5.676237|0.130011|5.987100|8.748262|17.533986|8.698879|0.226857|6.172680|0.186775|6.704160|4.454999|4.205964|3.262432|2.812425|2.877374|3.472338|4.215548|0.061461|0.075925|0.068965|0.062355|0.060045|0.078552|0.079372|0.077541|0.064649|0.060695|0.068360|0.084552|0.090613|0.126961|0.201007|0.500000|
|2.642911|2.843194|2.609922|2.611268|2.861121|3.188499|3.167381|3.337326|3.645968|19.383653|4.288798|4.529420|3.519054|3.567985|4.329057|5.760678|5.569430|4.165122|6.329192|0.131847|6.405876|8.860689|17.518573|8.677746|0.175575|7.073369|0.201635|9.368755|4.541865|3.874764|3.033670|2.734748|2.934468|3.681831|4.078085|0.064766|0.079777|0.070662|0.066001|0.066123|0.091208|0.102988|0.097771|0.078911|0.072135|0.084526|0.110609|0.104051|0.133817|0.193541|0.302661|0.500000|
|1.996326|2.218860|2.174608|2.321390|2.587013|2.673429|2.445866|2.894738|3.636674|21.225739|5.000147|4.793083|4.100010|4.906946|7.570566|9.485941|5.832010|4.338206|4.921343|0.117493|3.832884|3.809014|4.818691|5.716894|0.127265|9.197183|0.225706|26.022619|6.804702|4.804811|3.794076|3.671800|4.363211|6.155009|5.233863|0.050480|0.057225|0.053789|0.055506|0.061487|0.067097|0.094709|0.078864|0.072481|0.073393|0.115636|0.228725|0.099123|0.090467|0.089605|0.115139|0.152111|0.500000|
|1.777909|1.868323|1.842545|1.869959|1.934796|1.967768|1.930240|1.973982|2.593010|14.789813|3.410431|3.666904|2.534581|2.576867|3.035957|3.749310|3.613669|2.904068|4.258259|0.118181|3.477919|3.564416|4.579406|5.915114|0.195445|7.083602|0.217268|6.394899|8.895505|17.684042|9.001004|5.668723|4.976790|5.675610|7.595339|0.044894|0.051225|0.049824|0.049101|0.050331|0.053154|0.059681|0.054743|0.049924|0.050806|0.063666|0.081735|0.075855|0.082239|0.085166|0.133782|0.114328|0.122612|0.500000|
|1.522153|1.596027|1.607221|1.642536|1.673706|1.662986|1.622908|1.652694|2.277856|13.176304|3.095712|3.331884|2.170086|2.193005|2.475306|2.855288|2.798126|2.410622|3.109675|0.092021|2.608225|2.556126|2.953831|3.624144|0.114284|4.087931|0.113364|4.433628|5.599158|8.890341|17.735470|8.943982|5.665435|4.962905|13.278957|0.038915|0.043156|0.043023|0.043470|0.045122|0.044206|0.049500|0.045254|0.042587|0.044594|0.055571|0.067281|0.064263|0.065229|0.063224|0.083762|0.075909|0.088897|0.215815|0.500000|
|1.622981|1.775601|1.849965|1.985688|2.051866|1.955341|1.822184|1.947048|2.939010|18.367522|4.416560|4.646385|3.083201|3.171561|3.499883|3.783890|3.617705|3.272710|3.467450|0.105492|2.722985|2.474287|2.707970|3.439556|0.095375|4.044692|0.097794|5.218172|5.624443|4.976873|5.646398|8.915621|17.686603|8.909064|12.706678|0.041549|0.044926|0.045449|0.049486|0.055937|0.048259|0.059852|0.051363|0.050661|0.057191|0.080418|0.093691|0.084229|0.070147|0.060316|0.070076|0.072543|0.107108|0.107887|0.124366|0.500000|
|1.940913|2.171725|2.233903|2.428231|2.595905|2.507035|2.288798|2.537804|3.724289|23.676350|5.504288|5.706892|4.519784|4.848409|6.039740|7.289284|6.232414|4.981156|5.314369|0.151033|3.747569|3.336960|3.774063|5.162354|0.128901|6.789052|0.143356|9.716876|8.899656|5.666464|4.964589|5.670447|8.994321|17.750883|7.501778|0.048997|0.054144|0.053609|0.058235|0.066836|0.060515|0.080871|0.066539|0.064449|0.072329|0.113158|0.151890|0.116912|0.092486|0.078137|0.092045|0.103105|0.189651|0.124153|0.107749|0.217962|0.500000|
|1.420402|1.518768|1.572945|1.651857|1.677804|1.614478|1.538284|1.598318|2.358479|14.175543|3.418056|3.636033|2.271733|2.299972|2.492810|2.695173|2.641234|2.421147|2.690383|0.081834|2.238278|2.090363|2.277891|2.772011|0.080755|3.112932|0.080290|3.839612|4.142132|4.437451|6.051180|9.999762|7.766983|4.973001|35.759560|0.036631|0.039442|0.040106|0.042702|0.046536|0.041128|0.048091|0.042755|0.041866|0.046083|0.059560|0.067815|0.064565|0.058227|0.052096|0.061270|0.060332|0.078805|0.101210|0.152035|0.229276|0.117109|0.500000|
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