Version2.0
2020-07-17T11:13:37Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
04-May-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)N3CCN(CC3)c4nc5c(cccc5s4)C(C)C C09034843
RHF
6-31G(d)
(6D,7F)
Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)N3CCN(CC3)c4nc5c(cccc5s4)C(C)C
C01[X(C27H34N4O3S2)]
204
C1
616
Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2C(C)C
Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2C(C)C
CC(C)c1cccc2sc(nc12)N3CCN(CC3)C(=O)C4CCN(CC4)[S](=O)(=O)c5ccc(C)cc5
InChIKey=OCKHGOXLHGJHNZ-UHFFFAOYSA-N
InChI=1S/C27H34N4O3S2/c1-19(2)23-5-4-6-24-25(23)28-27(35-24)30-17-15-29(16-18-30)26(32)21-11-13-31(14-12-21)36(33,34)22-9-7-20(3)8-10-22/h4-10,19,21H,11-18H2,1-3H3
InChI=1/C27H34N4O3S2/c1-19(2)23-5-4-6-24-25(23)28-27(35-24)30-17-15-29(16-18-30)26(32)21-11-13-31(14-12-21)36(33,34)22-9-7-20(3)8-10-22/h4-10,19,21H,11-18H2,1-3H3
Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)N3CCN(CC3)c4nc5c(cccc5s4)C(C)C
C01[X(C27H34N4O3S2)]
204
C01
616
Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2C(C)C
C[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CC[C@H](CC1)C(=O)N1CCN(CC1)C1=N[C]2[C]([CH][CH][CH][C]2C(C)C)S1
C[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N2CCC(CC2)C(=O)N3CCN(CC3)C4=N[C]5[C]([CH][CH][CH][C]5C(C)C)S4
InChIKey=OCKHGOXLHGJHNZ-UHFFFAOYSA-N
InChI=1S/C27H34N4O3S2/c1-19(2)23-5-4-6-24-25(23)28-27(35-24)30-17-15-29(16-18-30)26(32)21-11-13-31(14-12-21)36(33,34)22-9-7-20(3)8-10-22/h4-10,19,21H,11-18H2,1-3H3
InChI=1/C27H34N4O3S2/c1-19(2)23-5-4-6-24-25(23)28-27(35-24)30-17-15-29(16-18-30)26(32)21-11-13-31(14-12-21)36(33,34)22-9-7-20(3)8-10-22/h4-10,19,21H,11-18H2,1-3H3
4167.9481254631
-2279.6116214
1-A
33411.6082
140
476
616
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.10848 0.12610 0.12681 0.13817 0.15851 0.18478 0.19453 0.21020 0.22097 0.23302 0.23358 0.23733 0.24435 0.25293 0.25553 0.25657 0.26385 0.26949 0.27164 0.27568 0.28119 0.28906 0.29083 0.29340 0.29563 0.29791 0.30177 0.30453 0.30480 0.31182 0.31455 0.31737 0.32166 0.32463 0.32659 0.33219 0.33309 0.33962 0.34258 0.34332 0.34832 0.35319 0.35433 0.36097 0.36434 0.36906 0.37191 0.37388 0.38083 0.38191 0.38446 0.38729 0.39132 0.39422 0.39938 0.40642 0.40979 0.41302 0.41846 0.42154 0.43241 0.43957 0.44433 0.44852 0.45381 0.46374 0.46886 0.47101 0.47340 0.48916 0.49827 0.51535 0.52254 0.53248 0.53460 0.53853 0.55625 0.56469 0.57212 0.57795 0.59313 0.60506 0.61850 0.62267 0.64803 0.65675 0.67992 0.68991 0.70222 0.70978 0.71228 0.71696 0.72506 0.73139 0.73553 0.73852 0.74476 0.75029 0.75212 0.75320 0.75625 0.76027 0.76521 0.77756 0.78256 0.78626 0.78699 0.78785 0.79445 0.80039 0.80214 0.80582 0.80857 0.81802 0.82191 0.82485 0.83532 0.84024 0.84195 0.85245 0.85859 0.86740 0.86951 0.87130 0.88891 0.89321 0.89881 0.90015 0.91047 0.91441 0.92080 0.92747 0.93306 0.93852 0.94176 0.94759 0.95285 0.95855 0.96228 0.96428 0.96973 0.97748 0.98147 0.98344 0.98700 0.99449 0.99776 1.00172 1.00523 1.02321 1.02559 1.02747 1.03057 1.04297 1.04507 1.05261 1.06578 1.06675 1.07483 1.07712 1.08070 1.08616 1.09333 1.09533 1.10200 1.10335 1.10940 1.11409 1.11712 1.12013 1.12111 1.12368 1.12650 1.12964 1.13230 1.13692 1.14265 1.14608 1.15037 1.15402 1.15572 1.15737 1.16234 1.16298 1.17031 1.17818 1.18090 1.18443 1.18578 1.18732 1.19553 1.20056 1.20930 1.21383 1.21895 1.22409 1.22933 1.23144 1.23369 1.23507 1.24260 1.24856 1.25035 1.25921 1.26552 1.27027 1.27342 1.27443 1.27542 1.28426 1.28953 1.29732 1.29959 1.30744 1.31008 1.32235 1.33090 1.34373 1.35614 1.36556 1.37216 1.37764 1.38686 1.39321 1.39869 1.41621 1.42481 1.43743 1.44337 1.44863 1.46228 1.46922 1.47511 1.48638 1.49675 1.49857 1.50594 1.51146 1.52215 1.53450 1.54206 1.55026 1.56964 1.58886 1.58977 1.59943 1.60770 1.61110 1.61613 1.62047 1.62897 1.64357 1.64715 1.65131 1.66896 1.67642 1.68318 1.69508 1.70478 1.70888 1.71573 1.71945 1.73334 1.73534 1.74756 1.75113 1.75388 1.75724 1.76320 1.77399 1.77813 1.78793 1.79943 1.84345 1.84772 1.85605 1.86351 1.87288 1.89424 1.90176 1.92508 1.92823 1.93402 1.95161 1.95871 1.99715 2.00655 2.01733 2.03129 2.04459 2.06509 2.07660 2.07803 2.08118 2.08627 2.09920 2.10373 2.10707 2.11864 2.13294 2.13553 2.13766 2.14157 2.14631 2.15670 2.16199 2.16992 2.17709 2.18141 2.18493 2.18986 2.19709 2.21290 2.21602 2.21815 2.22095 2.22638 2.22930 2.24000 2.24555 2.25095 2.26104 2.26546 2.27528 2.28531 2.29417 2.29801 2.30535 2.31298 2.31583 2.31877 2.33150 2.33654 2.34240 2.35942 2.37170 2.37786 2.38123 2.38592 2.39887 2.40182 2.41313 2.42407 2.42966 2.43458 2.44222 2.44687 2.44859 2.45859 2.46496 2.47183 2.47558 2.48434 2.48794 2.50459 2.51017 2.51535 2.52413 2.53700 2.54247 2.55353 2.56564 2.57711 2.57837 2.58622 2.59695 2.61148 2.61426 2.62142 2.63018 2.63920 2.64142 2.64634 2.64881 2.65983 2.66394 2.67314 2.67398 2.67865 2.70145 2.70679 2.71179 2.72685 2.73907 2.74244 2.75594 2.76927 2.78116 2.79495 2.79991 2.82046 2.82869 2.84697 2.86504 2.87811 2.88070 2.90734 2.91229 2.92067 2.93164 2.95485 2.95812 2.96426 2.99885 2.99936 3.01150 3.02006 3.02288 3.03083 3.04463 3.05114 3.06053 3.06995 3.08482 3.09042 3.11084 3.11587 3.12293 3.13112 3.13436 3.14279 3.14805 3.18225 3.18535 3.19864 3.20524 3.21173 3.22048 3.26780 3.27050 3.33020 3.35344 3.37975 3.43987 3.44313 3.52015 3.59937 3.63914 3.78502 3.83099 4.20366 4.37207 4.46428 4.47360 4.50616 4.51223 4.52453 4.53188 4.53447 4.53916 4.55980 4.56838 4.58575 4.61251 4.63306 4.64185 4.67635 4.68421 4.70591 4.71656 4.72016 4.76232 4.76828 4.80258 4.81459 4.82935 4.86964 4.90057 4.91951 4.96082 5.00236 5.02738 5.02856 5.11234 5.13141 5.18848
10.97127
-4.1413 3.5145 0.1431
5.4334
|XX|YY|ZZ|XY|XZ|YZ|
-260.6611 -234.4504 -223.5351 31.7276 0.4772 -10.8029
|XX|YY|ZZ|XY|XZ|YZ|
-21.1122 5.0985 16.0137 31.7276 0.4772 -10.8029
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-309.9586 49.9119 16.6263 -70.4767 291.4446 -51.4887 63.7772 -0.0817 -2.2131 -49.5148
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204
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6.9416 11.3496 14.8659 15.8410 20.5663 23.7534 35.7998 41.3293 57.9518 61.1056 67.9742 83.0792 94.4466 107.5359 143.9358 147.1747 163.9668 170.3455 184.4599 208.1736 213.6168 222.6694 241.4998 251.6815 269.0928 272.1329 283.7277 291.1636 299.1609 309.6965 318.0320 326.9176 346.1663 349.9040 373.5909 397.7470 404.1491 422.2774 424.9199 433.8211 440.9941 455.4765 462.9328 472.9765 489.4849 502.0944 514.0274 547.0058 554.5558 567.2527 577.5317 596.2810 601.5578 619.6267 626.4385 650.6864 677.6752 696.9244 701.1707 707.2644 716.2258 738.1397 766.6754 776.1273 794.1027 796.1090 848.0637 878.3285 879.2568 884.6385 885.3972 892.2978 902.0188 918.2757 925.7026 934.3874 955.8542 990.5214 1007.4529 1014.4446 1015.2226 1025.2871 1031.7831 1032.3666 1042.4822 1077.9271 1082.9148 1094.4725 1095.7669 1096.3974 1111.9690 1115.1237 1117.2397 1138.5353 1145.0937 1148.3083 1162.8149 1174.5221 1180.5868 1197.8761 1201.9712 1203.9915 1205.9724 1221.6551 1225.3423 1232.1230 1248.9251 1253.6491 1264.8380 1290.9915 1307.5599 1309.4273 1312.3825 1316.6426 1318.6061 1330.3020 1338.8912 1348.9374 1354.9885 1360.8328 1373.4608 1394.2605 1401.4730 1408.9124 1410.5021 1440.3437 1447.4541 1457.2229 1462.5134 1472.6042 1492.3829 1502.2780 1507.0410 1507.8099 1514.4394 1515.9594 1524.6140 1541.8208 1546.8201 1553.7983 1554.3187 1558.4949 1559.5496 1567.8607 1570.8197 1580.6249 1594.2837 1613.5100 1627.9489 1631.0642 1632.2491 1636.1004 1638.0139 1638.8947 1639.2472 1640.7314 1645.7549 1648.2855 1649.7386 1650.5551 1655.5900 1659.0461 1661.2041 1678.2577 1742.7037 1768.0287 1780.1527 1792.1976 1809.4847 1921.4807 3179.6320 3185.2561 3197.2468 3199.1121 3199.8189 3203.0126 3203.8682 3204.5677 3208.5986 3217.8210 3221.0841 3234.0295 3251.3986 3254.6569 3261.6626 3264.0491 3268.4291 3269.2013 3283.5993 3288.5743 3296.3437 3299.7689 3339.4544 3341.6229 3341.8928 3346.7444 3359.7931 3364.2501 3364.7545 3369.4361 3374.6634 3388.9208 3408.4169 3409.4059
5.3008 4.4230 5.4371 1.1416 2.7293 3.7646 7.7752 4.0567 5.7731 3.5985 4.2708 3.6425 4.8367 4.6576 4.4616 3.9822 4.1212 4.8298 5.5798 5.2519 3.9898 3.5333 3.1776 1.0727 1.3728 2.8289 4.0873 3.4726 2.0163 5.3775 3.0038 3.6310 3.2452 3.6520 3.8483 3.9144 3.3612 2.8948 3.4355 2.6809 4.0976 2.9593 3.3748 6.9306 3.0030 3.1853 3.1037 4.6071 4.7835 4.4419 4.1161 5.7832 3.6733 4.0462 3.2309 4.9866 3.5260 6.9509 4.3112 4.4741 5.0426 4.5800 4.3786 5.5230 5.4174 4.0969 2.4183 5.0696 4.8570 1.9274 4.0753 1.5290 2.5660 3.7591 1.3694 1.7089 1.2466 3.1198 3.5540 2.2038 1.1567 1.3777 2.7409 2.4758 1.5298 1.7803 2.0014 1.5183 1.3380 1.3217 1.3605 3.1170 2.4085 2.3419 2.2373 1.9186 2.2628 1.5541 1.7237 2.3431 1.7388 2.6618 2.7633 2.2449 2.1849 2.2834 2.4893 3.1086 5.1569 1.2809 2.7617 1.7711 1.6737 2.2991 2.8621 2.8484 1.8261 1.4987 1.4510 1.8046 2.1446 1.4020 1.8787 2.3365 1.4422 1.6660 1.4986 1.4245 2.3609 2.0785 1.3015 1.6565 1.3607 1.3909 1.4013 1.6631 1.3830 1.3995 1.4784 1.2697 1.4702 1.5035 2.2801 1.2868 1.2671 1.7692 2.4687 2.4279 1.1046 1.0453 1.0462 1.0846 1.0940 1.0522 2.0142 1.1002 1.0942 1.0517 1.1077 1.0988 1.2015 1.1111 1.1084 2.2663 7.5006 5.7037 6.6493 6.1768 5.3403 11.3011 1.0745 1.0741 1.0360 1.0733 1.0754 1.0363 1.0763 1.0736 1.0377 1.0656 1.0800 1.0690 1.0962 1.1031 1.1040 1.1023 1.1017 1.1032 1.0933 1.1027 1.0941 1.0984 1.0923 1.0931 1.0927 1.0899 1.0875 1.0926 1.0912 1.0911 1.0923 1.0977 1.0939 1.0943
0.0002 0.0003 0.0007 0.0002 0.0007 0.0013 0.0059 0.0041 0.0114 0.0079 0.0116 0.0148 0.0254 0.0317 0.0545 0.0508 0.0653 0.0826 0.1119 0.1341 0.1073 0.1032 0.1092 0.0400 0.0586 0.1234 0.1939 0.1735 0.1063 0.3039 0.1790 0.2286 0.2291 0.2634 0.3165 0.3649 0.3235 0.3041 0.3655 0.2973 0.4695 0.3617 0.4261 0.9135 0.4239 0.4731 0.4832 0.8122 0.8667 0.8421 0.8089 1.2115 0.7832 0.9153 0.7470 1.2439 0.9541 1.9891 1.2488 1.3186 1.5241 1.4703 1.5164 1.9602 2.0128 1.5298 1.0248 2.3043 2.2123 0.8887 1.8823 0.7172 1.2301 1.8676 0.6914 0.8791 0.6710 1.8035 2.1253 1.3362 0.7024 0.8533 1.7192 1.5547 0.9796 1.2188 1.3829 1.0716 0.9466 0.9361 0.9912 2.2837 1.7713 1.7886 1.7285 1.4906 1.8027 1.2631 1.4155 1.9809 1.4801 2.2734 2.3678 1.9740 1.9328 2.0424 2.2877 2.8785 4.8608 1.2578 2.7819 1.7892 1.6985 2.3482 2.9320 2.9699 1.9287 1.6067 1.5697 1.9690 2.3836 1.6057 2.1741 2.7326 1.6905 2.0364 1.8499 1.7822 2.9753 2.6557 1.7079 2.2026 1.8208 1.8632 1.8936 2.2518 1.8941 1.9601 2.0841 1.8061 2.0927 2.1517 3.2674 1.8637 1.8421 2.6042 3.6971 3.7241 1.7249 1.6385 1.6423 1.7106 1.7295 1.6651 3.1889 1.7450 1.7461 1.6835 1.7763 1.7637 1.9404 1.8019 1.8022 3.7609 13.4213 10.5048 12.4148 11.6892 10.3020 24.5834 6.4007 6.4207 6.2398 6.4718 6.4874 6.2640 6.5091 6.4961 6.2942 6.5006 6.6018 6.5877 6.8277 6.8845 6.9200 6.9195 6.9338 6.9468 6.9453 7.0260 7.0047 7.0467 7.1768 7.1916 7.1900 7.1925 7.2327 7.2860 7.2791 7.2987 7.3290 7.4276 7.4876 7.4943
0.0649 0.4814 1.1578 0.1966 0.1225 0.4361 1.1253 0.2298 2.6202 0.2220 0.9992 0.1178 0.0962 0.6927 3.4496 0.2782 3.3736 1.2777 0.2303 0.7171 0.1837 0.8650 3.0712 0.4898 0.2580 19.4672 1.3461 4.9934 0.4848 4.7902 0.4275 9.5501 13.7366 5.1200 3.4617 2.3369 3.4721 3.4463 0.7617 10.5100 6.5941 0.1144 1.9956 1.5813 0.4827 8.3880 5.2033 3.6130 1.5989 5.6118 2.8439 58.6725 0.8956 26.3939 57.6309 1.0096 13.3158 0.7790 32.9035 53.9157 8.6202 21.1768 123.5609 8.1308 18.8161 120.9772 33.6351 7.1470 6.7851 16.5834 29.2361 0.1054 34.0741 2.1899 19.0576 0.9577 0.0052 8.8047 19.6090 2.3427 0.1855 0.0466 79.9965 118.8265 0.0513 13.8529 16.7284 2.7688 0.1118 0.8263 0.0863 14.8071 140.2035 9.3278 11.1508 14.7217 34.7998 4.6666 1.2630 32.3534 14.2672 44.6476 35.4043 31.4194 1.8195 0.2332 76.2338 1.1606 263.5683 1.8556 23.1599 17.6081 19.3852 26.0365 35.1345 1.3225 36.3650 74.1883 337.7863 126.7423 3.2827 18.6529 52.0721 7.2240 45.9454 17.9687 91.8904 32.8611 82.7488 82.9099 1.9414 85.4169 13.8625 15.8336 27.5577 49.2613 17.6539 8.6972 7.4494 6.6325 83.3644 116.0183 18.9785 2.0861 3.1898 120.8299 120.0255 277.7890 5.1282 5.3468 0.0240 2.4145 13.6110 1.7571 2.7521 5.0383 14.3358 1.4084 33.8154 8.1873 11.9302 13.0296 9.9775 7.4084 655.2964 2.3958 34.2166 111.2112 29.1484 346.9645 22.5035 31.8915 31.5171 5.5001 7.7387 45.7752 80.5535 102.8311 27.4302 36.2243 24.7203 37.7246 28.9384 0.8600 63.3645 23.5409 66.8470 30.3617 53.3411 21.2270 31.5532 29.0518 4.6242 7.3556 3.9548 28.1401 5.7601 2.7017 14.1487 14.9093 18.9843 33.3344 2.1778 0.9810
1.6242 2.0989 1.4934 0.3317 0.8727 1.1142 1.1053 5.6158 4.2649 1.4404 1.5439 0.7143 1.1797 1.7825 1.7125 1.1959 0.6637 1.2425 0.1568 1.2947 3.0127 1.8280 0.1516 0.1239 0.3379 1.4443 1.0838 0.5386 2.3042 5.4947 0.6307 1.3625 1.3747 0.5944 1.7671 1.2786 0.6636 2.4622 0.3951 1.2788 0.7834 0.0252 4.4366 5.2145 0.8905 2.3100 0.6020 1.5017 1.0965 2.8468 3.2307 0.3676 0.2206 1.5185 2.0908 0.4817 6.7209 5.7555 2.2838 6.2277 3.0689 6.9477 8.2514 3.8355 10.3318 1.4722 0.6824 9.7482 16.9888 1.8056 2.3038 1.8648 5.1337 2.2466 3.2705 0.7764 1.7501 8.2609 7.2021 2.2276 1.0169 0.2037 2.2723 2.4114 8.3467 1.6775 0.4435 1.5582 0.5551 0.4948 0.0460 0.6919 5.8924 10.1710 10.4945 30.3352 1.8348 0.1498 0.1253 2.2367 1.1166 2.2917 3.4270 2.0402 7.7665 60.0142 4.0903 10.6917 21.4731 2.3163 3.1329 1.2847 2.4149 3.2343 2.2892 3.5258 40.6711 10.1793 12.8456 13.3974 17.2405 1.2702 0.9359 32.0954 43.9067 6.4270 3.2438 1.2939 3.2055 1.9296 7.1742 31.0641 4.8723 7.5813 5.1775 16.6998 5.3821 1.3388 2.0661 1.6725 1.5896 5.9969 2.0711 14.8804 4.8124 4.3139 34.5276 13.7487 5.6877 20.6156 20.9784 21.0059 14.3306 3.6152 13.8664 4.2669 4.3031 35.8436 20.0503 5.1170 8.3651 13.8469 18.6482 0.7717 361.8744 4.1774 35.1802 15.9021 48.4736 13.8173 12.6382 170.3980 0.4544 12.2477 15.8178 210.4414 142.6668 58.9106 174.2199 139.3111 38.9977 138.9698 133.7252 6.2953 47.9703 101.7227 122.8040 35.1951 29.5571 61.8979 61.0379 27.8149 37.9096 35.2922 74.9400 90.8309 51.2158 54.1698 81.6826 77.4531 92.2529 247.0703 36.7523 88.2166
0.7411 0.7448 0.7486 0.7358 0.7450 0.7324 0.7302 0.7407 0.7097 0.7495 0.7336 0.6419 0.7474 0.7442 0.6107 0.5054 0.7446 0.2401 0.6932 0.7448 0.2082 0.3297 0.6707 0.7481 0.4627 0.5430 0.5846 0.4553 0.1741 0.3586 0.7312 0.6087 0.5192 0.7376 0.1570 0.2153 0.7500 0.6290 0.6019 0.0614 0.2343 0.4677 0.0446 0.4816 0.5874 0.7419 0.1831 0.7369 0.7253 0.5635 0.4837 0.2145 0.7316 0.3603 0.7288 0.2949 0.1570 0.7489 0.6701 0.1914 0.4444 0.2819 0.0226 0.2795 0.0145 0.4104 0.7423 0.1675 0.1637 0.7097 0.1632 0.6600 0.1797 0.6853 0.4948 0.5651 0.7483 0.1173 0.3779 0.6525 0.7495 0.7400 0.6128 0.5420 0.7498 0.5080 0.5778 0.7456 0.5356 0.7454 0.7304 0.7499 0.7081 0.2991 0.7286 0.1661 0.7286 0.4426 0.6067 0.2147 0.7447 0.5505 0.4535 0.1461 0.7491 0.4559 0.5299 0.2088 0.0857 0.7436 0.2827 0.6450 0.5717 0.1037 0.7497 0.3490 0.1992 0.7148 0.3722 0.2288 0.5162 0.7205 0.4682 0.2498 0.4034 0.3188 0.7381 0.7443 0.7115 0.7101 0.7495 0.3962 0.7470 0.4488 0.6344 0.4740 0.4504 0.5814 0.7455 0.7487 0.4326 0.3883 0.7050 0.4347 0.3967 0.6311 0.3559 0.7423 0.7471 0.7409 0.7499 0.7493 0.7377 0.7431 0.4113 0.3456 0.4092 0.6858 0.6419 0.6274 0.3294 0.5420 0.7344 0.6591 0.3205 0.7462 0.7495 0.7473 0.5597 0.3546 0.3784 0.1837 0.7084 0.6748 0.6869 0.0231 0.2615 0.3168 0.0381 0.1964 0.7299 0.1497 0.7379 0.7498 0.4402 0.7222 0.6767 0.7483 0.0489 0.7493 0.3036 0.7497 0.4776 0.6378 0.2437 0.2438 0.7299 0.3406 0.3972 0.3343 0.6009 0.1582 0.2557 0.1618
0.8513 0.8537 0.8563 0.8478 0.8539 0.8455 0.8441 0.8510 0.8302 0.8568 0.8463 0.7819 0.8555 0.8534 0.7583 0.6714 0.8536 0.3873 0.8188 0.8537 0.3447 0.4959 0.8029 0.8559 0.6326 0.7038 0.7378 0.6257 0.2966 0.5278 0.8447 0.7568 0.6835 0.8490 0.2714 0.3543 0.8571 0.7723 0.7515 0.1157 0.3796 0.6373 0.0855 0.6501 0.7401 0.8518 0.3095 0.8485 0.8408 0.7208 0.6520 0.3533 0.8450 0.5297 0.8431 0.4555 0.2714 0.8564 0.8025 0.3213 0.6153 0.4398 0.0441 0.4369 0.0287 0.5820 0.8521 0.2870 0.2814 0.8302 0.2806 0.7952 0.3047 0.8132 0.6620 0.7221 0.8560 0.2100 0.5485 0.7897 0.8568 0.8506 0.7599 0.7030 0.8570 0.6737 0.7324 0.8543 0.6976 0.8541 0.8442 0.8571 0.8291 0.4605 0.8430 0.2848 0.8430 0.6136 0.7552 0.3535 0.8537 0.7101 0.6240 0.2550 0.8566 0.6263 0.6928 0.3455 0.1579 0.8530 0.4408 0.7842 0.7275 0.1879 0.8570 0.5174 0.3322 0.8337 0.5425 0.3724 0.6809 0.8376 0.6378 0.3997 0.5749 0.4835 0.8493 0.8534 0.8314 0.8305 0.8568 0.5675 0.8551 0.6196 0.7763 0.6432 0.6210 0.7353 0.8542 0.8563 0.6039 0.5594 0.8270 0.6060 0.5681 0.7738 0.5250 0.8521 0.8552 0.8512 0.8571 0.8567 0.8490 0.8526 0.5829 0.5137 0.5808 0.8136 0.7819 0.7710 0.4956 0.7030 0.8469 0.7945 0.4854 0.8546 0.8568 0.8553 0.7177 0.5236 0.5491 0.3104 0.8293 0.8059 0.8144 0.0451 0.4146 0.4811 0.0734 0.3283 0.8439 0.2604 0.8492 0.8570 0.6113 0.8387 0.8072 0.8560 0.0932 0.8567 0.4658 0.8570 0.6464 0.7789 0.3920 0.3921 0.8439 0.5082 0.5685 0.5011 0.7507 0.2732 0.4072 0.2786
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70
6 6 6 6 6 6 6 16 8 8 7 6 6 6 6 6 6 8 7 6 6 7 6 6 6 7 6 6 6 6 6 6 16 6 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 1 1
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 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 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 1.00783 1.00783
9448.5565 55067.9880 57821.4568
0.99989 0.01491 0.00180 -0.01488 0.99973 -0.01761 -0.00206 0.01758 0.99984
1
0.00917 0.00157 0.00150
0.19101 0.03277 0.03121
9.99 16.33 21.39 22.79 29.59 34.18 51.51 59.46 83.38 87.92 97.80 119.53 135.89 154.72 207.09 211.75 235.91 245.09 265.40 299.52 307.35 320.37 347.46 362.11 387.16 391.54 408.22 418.92 430.43 445.58 457.58 470.36 498.06 503.43 537.51 572.27 581.48 607.56 611.36 624.17 634.49 655.33 666.06 680.51 704.26 722.40 739.57 787.02 797.88 816.15 830.94 857.92 865.51 891.50 901.31 936.19 975.02 1002.72 1008.83 1017.60 1030.49 1062.02 1103.07 1116.67 1142.54 1145.42 1220.17 1263.72 1265.05 1272.80 1273.89 1283.82 1297.80 1321.19 1331.88 1344.38 1375.26 1425.14 1449.50 1459.56 1460.68 1475.16 1484.51 1485.35 1499.90 1550.90 1558.07 1574.70 1576.56 1577.47 1599.88 1604.41 1607.46 1638.10 1647.53 1652.16 1673.03 1689.88 1698.60 1723.48 1729.37 1732.28 1735.13 1757.69 1762.99 1772.75 1796.92 1803.72 1819.82 1857.45 1881.29 1883.97 1888.23 1894.35 1897.18 1914.01 1926.37 1940.82 1949.53 1957.93 1976.10 2006.03 2016.41 2027.11 2029.40 2072.33 2082.56 2096.62 2104.23 2118.75 2147.21 2161.44 2168.30 2169.40 2178.94 2181.13 2193.58 2218.34 2225.53 2235.57 2236.32 2242.33 2243.84 2255.80 2260.06 2274.17 2293.82 2321.48 2342.26 2346.74 2348.44 2353.98 2356.74 2358.00 2358.51 2360.65 2367.87 2371.52 2373.61 2374.78 2382.02 2387.00 2390.10 2414.64 2507.36 2543.80 2561.24 2578.57 2603.44 2764.58 4574.78 4582.87 4600.13 4602.81 4603.83 4608.42 4609.65 4610.66 4616.46 4629.73 4634.42 4653.05 4678.04 4682.73 4692.81 4696.24 4702.54 4703.65 4724.37 4731.52 4742.70 4747.63 4804.73 4807.85 4808.24 4815.22 4833.99 4840.41 4841.13 4847.87 4855.39 4875.90 4903.95 4905.37
0.627946
0.660079
0.661023
0.556848
-2278.983676
-2278.951542
-2278.950598
-2279.054773
3.494047D-04
MUNgauss
RevisionA2.0
retrievium
17-Jul-2020
DUDE Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)N3CCN(CC3)c4nc5c(cccc5s4)C(C)C C09034843
RHF
6-31G(d)
(6D,10F)
C1
526.207235
|X|Y|Z|
59.807217 45.456230 166.638509
76.802282
29
|36.858105|
|12.616116|36.858105|
|7.565126|13.671747|36.858105|
|5.020047|7.887883|13.800416|36.858105|
|4.435876|6.841137|7.960884|13.713310|36.858105|
|5.007505|7.888533|6.882807|7.920482|13.762160|36.858105|
|7.540366|13.723418|7.969604|6.881357|7.958721|13.746049|36.858105|
|3.139860|4.180037|4.731009|6.945002|10.744320|6.953350|4.728365|388.023441|
|2.870828|3.689582|3.847101|4.973890|7.382483|6.512383|4.430755|94.683998|73.516695|
|2.871515|3.687290|4.419689|6.466860|7.376913|4.993489|3.851962|94.718872|13.580568|73.516695|
|2.833265|3.613166|4.018620|5.386669|6.919919|5.335839|3.993688|83.083523|13.778021|13.781455|53.358707|
|2.674955|3.311693|3.445809|4.213902|5.389189|4.938267|3.803339|50.232838|11.696355|8.885458|17.785048|36.858105|
|2.841190|3.452716|3.518761|4.060293|4.832428|4.672505|3.889506|36.400261|8.194857|7.021835|10.495512|12.462463|36.858105|
|2.646777|3.134818|3.340694|3.823119|4.131184|3.760921|3.297290|31.062563|6.609886|6.624909|8.935145|7.531914|12.361913|36.858105|
|2.833168|3.439138|3.929976|4.749525|4.818305|3.991510|3.467520|36.400419|7.013264|8.222100|10.490842|6.515833|7.579066|12.424977|36.858105|
|2.664446|3.293784|3.812246|4.967042|5.353927|4.155951|3.406178|50.082847|8.877214|11.688219|17.739272|7.722558|6.525491|7.565652|12.471722|36.858105|
|2.657307|3.020262|3.140354|3.363517|3.472798|3.308821|3.094795|24.113604|5.292823|5.303597|6.018177|4.914823|7.567201|12.473526|7.569231|4.921162|36.858105|
|2.948035|3.305737|3.469002|3.586543|3.529021|3.351486|3.255348|23.163548|5.001456|5.193050|5.449135|4.152236|5.832665|8.040198|6.943415|4.496046|15.836763|73.516695|
|2.324489|2.568837|2.604651|2.741833|2.863489|2.813034|2.664223|20.200041|4.628803|4.479100|4.873112|4.143926|5.940899|7.646618|5.068819|3.821936|13.951741|15.127295|53.358707|
|2.218527|2.370907|2.377161|2.424788|2.473809|2.462936|2.412393|17.011156|3.932415|3.847705|3.894358|3.183975|4.206554|4.974478|3.882428|3.041293|7.849721|12.531719|17.838137|36.858105|
|2.081305|2.192245|2.144690|2.167057|2.245487|2.296684|2.268931|15.423990|3.667096|3.465245|3.444810|2.874926|3.683613|3.925275|3.118579|2.587307|5.288799|8.548437|10.592816|12.529403|36.858105|
|1.869370|1.987583|1.953675|2.007179|2.110453|2.151103|2.084298|14.936826|3.607810|3.358447|3.364670|2.865385|3.559473|3.727163|2.920923|2.507087|4.575388|6.983418|9.177774|7.798875|13.081443|53.358707|
|1.926106|2.093857|2.069049|2.171093|2.330922|2.365102|2.233043|16.921352|4.113440|3.748186|3.927979|3.493208|4.414038|4.513745|3.329334|2.888476|5.191194|7.317692|10.589649|6.648335|7.805926|17.815548|36.858105|
|2.036338|2.250883|2.278259|2.432759|2.591204|2.549906|2.372132|19.086690|4.497561|4.246551|4.635838|4.090810|5.408526|6.372680|4.315214|3.565447|7.558640|9.413192|17.853580|7.874323|6.641512|10.596240|12.512615|36.858105|
|1.697562|1.783704|1.740357|1.776812|1.868850|1.920937|1.873853|13.235615|3.244332|2.995465|2.913007|2.457350|2.922756|2.969770|2.424821|2.145128|3.454011|5.483963|6.191950|5.138772|7.777543|18.961598|7.937011|5.176534|36.858105|
|1.587979|1.675144|1.633697|1.679501|1.782635|1.835602|1.774921|12.807248|3.184050|2.898708|2.806653|2.385425|2.754028|2.736570|2.251448|2.042965|3.029415|4.778447|5.204732|3.990766|5.279440|11.123535|6.936418|4.567136|14.967315|53.358707|
|1.457015|1.519812|1.477560|1.507826|1.590957|1.642881|1.602816|11.373861|2.840290|2.596736|2.445962|2.042253|2.305965|2.285773|1.938143|1.778748|2.505380|4.062972|4.124600|3.222382|4.117966|7.365083|4.615300|3.439301|8.631957|18.667142|36.858105|
|1.345961|1.404328|1.365673|1.397741|1.479629|1.528364|1.485626|10.664919|2.689467|2.444402|2.272762|1.890831|2.082317|2.043238|1.757153|1.642297|2.179652|3.546746|3.482603|2.642792|3.195582|5.427848|3.711541|2.908144|5.385716|10.497924|13.625609|36.858105|
|1.254088|1.297147|1.259679|1.281363|1.348015|1.393430|1.364756|9.659956|2.435459|2.229175|2.033536|1.668507|1.821998|1.792946|1.569697|1.472202|1.912553|3.164448|2.997373|2.302906|2.739086|4.399307|2.968160|2.431307|4.170364|7.031561|8.025279|13.731810|36.858105|
|1.248582|1.280713|1.241929|1.253891|1.309135|1.353785|1.337968|9.287323|2.326643|2.150112|1.946240|1.582515|1.740107|1.725768|1.522059|1.416559|1.867133|3.131041|2.918909|2.299398|2.756361|4.277341|2.776073|2.309260|4.056654|6.247777|6.884955|7.822390|13.689884|36.858105|
|1.333989|1.364763|1.322655|1.329968|1.382770|1.429773|1.419907|9.734204|2.420011|2.249470|2.049245|1.665921|1.861167|1.861096|1.632599|1.499422|2.054981|3.461098|3.257011|2.641118|3.267411|5.023556|3.086870|2.542054|4.968718|7.110490|7.827998|6.710366|7.908637|13.792725|36.858105|
|1.447518|1.492608|1.448191|1.462635|1.527092|1.577944|1.558909|10.771855|2.670109|2.472536|2.296673|1.889006|2.144679|2.149529|1.849136|1.681891|2.403757|3.989627|3.923687|3.210197|4.174859|6.830829|3.975975|3.115257|7.758261|11.045522|13.663519|7.870022|6.985035|8.065291|13.778596|36.858105|
|1.608981|1.656307|1.609074|1.616271|1.674592|1.725913|1.716261|11.667687|2.851240|2.671797|2.509106|2.058512|2.406633|2.459771|2.094656|1.857240|2.876082|4.813161|4.847414|4.288111|6.178070|9.491906|4.696106|3.688595|10.759007|10.020438|7.403833|4.862973|4.269004|4.702169|6.738055|10.870061|388.023441|
|1.330129|1.400794|1.366212|1.411743|1.507887|1.554401|1.493028|11.033563|2.809534|2.523649|2.358855|1.980397|2.141857|2.077609|1.781980|1.691205|2.157274|3.466506|3.408309|2.488043|2.903318|4.948928|3.684573|2.922075|4.489459|8.690986|7.486102|12.515966|7.487618|4.966097|4.368321|4.981586|26.592799|36.858105|
|1.222650|1.287728|1.266380|1.312983|1.394713|1.423204|1.363432|10.293382|2.613685|2.381358|2.196559|1.818806|1.936162|1.908154|1.661155|1.589976|1.961588|3.165282|3.058272|2.227023|2.509097|4.185280|3.130273|2.621146|3.620848|6.402507|5.295878|7.530423|6.069681|4.296628|3.713502|4.003988|22.329953|12.410652|36.858105|
|1.312587|1.379766|1.335452|1.377120|1.479985|1.540790|1.481727|10.807122|2.787863|2.462889|2.278022|1.913878|2.040664|1.936102|1.676648|1.609533|1.984132|3.214687|3.062672|2.214078|2.558097|4.163106|3.152179|2.561619|3.616949|6.402785|5.291086|7.529430|6.074337|4.298775|3.713913|4.001635|22.319211|12.410835|7.522530|36.858105|
|17.555050|8.852265|6.808100|4.627211|3.975411|4.276100|5.830887|20.712444|4.743515|4.894032|3.526837|2.412003|2.508811|2.372761|2.572795|2.464032|2.363781|4.630583|2.835836|1.996559|1.873273|2.310769|1.745971|1.846995|1.552033|1.985544|1.346580|1.250745|1.170736|1.166343|1.241437|1.339126|10.515215|1.237821|1.145019|1.222559|0.500000|
|17.587312|8.837233|5.573650|4.169606|3.966570|4.743144|7.234631|20.688218|4.897144|4.661402|3.595363|2.561880|2.722716|2.487828|2.586521|2.446213|2.509433|4.867825|3.049749|2.150905|2.059143|2.525555|1.906599|1.981604|1.700217|2.172505|1.471081|1.362095|1.271935|1.266974|1.351549|1.462571|11.501965|1.344736|1.230401|1.336103|0.301605|0.500000|
|17.546637|8.861505|6.662066|4.584182|3.983645|4.318720|5.930422|20.782789|4.692766|4.787894|3.730375|2.606225|2.846680|2.719363|2.904158|2.645717|2.814240|5.707467|3.340026|2.380366|2.214775|2.663314|1.991306|2.112669|1.768076|2.228577|1.501076|1.377095|1.283801|1.284929|1.381919|1.501940|12.008395|1.351052|1.240934|1.324895|0.302165|0.301666|0.500000|
|7.026834|8.900627|17.707568|8.964134|5.660564|4.956406|5.657321|27.828146|5.739747|6.882484|4.704019|2.981712|3.072569|3.035161|3.602935|3.440968|2.923275|5.844984|3.327034|2.272924|2.040428|2.519699|1.936119|2.134137|1.654745|2.107783|1.408286|1.301512|1.206281|1.194707|1.274130|1.389070|10.998269|1.296197|1.207266|1.262905|0.195744|0.140767|0.187257|0.500000|
|4.094811|5.623763|8.923204|17.750952|8.908160|5.642847|4.959374|47.135701|8.151024|13.145491|7.264267|3.982064|3.767074|3.743583|4.926532|5.379362|3.253832|6.150340|3.606610|2.343735|2.072016|2.629260|2.088565|2.369676|1.709791|2.202730|1.454705|1.351137|1.240020|1.213121|1.284957|1.410872|11.068856|1.366734|1.280862|1.326860|0.109229|0.095965|0.107662|0.215948|0.500000|
|4.083758|5.625470|4.960199|5.641729|8.927236|17.751655|8.903224|47.195347|13.337730|8.199727|7.142068|5.271108|4.756646|3.640683|3.678462|3.911317|3.166799|5.523833|3.764939|2.405403|2.284618|2.961878|2.424046|2.571068|1.957053|2.573982|1.690818|1.582145|1.437603|1.387502|1.457440|1.609894|12.390704|1.622698|1.479833|1.621824|0.098967|0.112840|0.099961|0.107637|0.124197|0.500000|
|6.980503|8.916194|5.655238|4.956302|5.662869|8.949541|17.715318|27.827010|6.910096|5.752571|4.667811|3.419832|3.541091|2.978044|3.017300|2.944039|2.858425|5.297362|3.448740|2.328290|2.241835|2.806961|2.193423|2.276820|1.875220|2.425293|1.618762|1.503727|1.385502|1.359921|1.441459|1.577419|12.289389|1.507863|1.369151|1.508672|0.150257|0.221777|0.153821|0.124177|0.107635|0.215645|0.500000|
|2.720509|3.378812|3.392899|4.080911|5.506243|5.482878|4.069964|50.163614|14.199088|8.456344|12.463773|17.671144|8.790020|5.482914|4.895521|5.637741|4.075649|6.349178|4.883648|2.868639|2.680933|3.648286|3.226864|3.567342|2.349445|3.139358|1.995000|1.863986|1.650646|1.561728|1.634409|1.842353|14.105142|1.961521|1.790881|1.928170|0.067995|0.073622|0.072310|0.080476|0.103866|0.178844|0.103647|0.500000|
|2.322270|2.789520|2.910607|3.481508|4.213008|3.882648|3.129115|39.727150|9.719707|7.839028|12.549467|17.517536|8.838895|6.771109|5.691859|6.918693|4.513826|6.629742|5.464624|3.078454|2.797597|3.919585|3.591697|4.242848|2.482795|3.331643|2.086829|1.946537|1.707490|1.605410|1.679318|1.906969|14.603095|2.068143|1.916571|1.986998|0.058983|0.062096|0.063223|0.071819|0.094356|0.115255|0.079809|0.304019|0.500000|
|3.359935|4.191649|4.150213|4.683572|5.654881|5.765797|4.838579|37.211203|8.264181|7.036599|9.330591|8.845532|17.547668|8.849230|6.854589|5.724910|7.034265|10.958638|7.329375|4.094503|3.625864|4.566016|3.939455|4.567222|2.789568|3.535928|2.207945|1.989479|1.759008|1.696446|1.822694|2.086250|16.784080|2.019407|1.816893|1.942332|0.080279|0.089237|0.093521|0.097898|0.114784|0.157452|0.120501|0.213915|0.173569|0.500000|
|2.590600|3.045212|3.015118|3.353984|3.932510|4.003469|3.455149|29.393678|7.098366|5.857136|7.641451|8.890169|17.541972|8.733723|5.493800|4.885205|6.843811|9.154745|8.669358|4.452960|4.109645|5.609346|5.450989|6.327516|3.352542|4.338987|2.608530|2.340961|2.016390|1.907927|2.040757|2.383787|18.939313|2.425087|2.154760|2.306714|0.063731|0.070385|0.072258|0.074205|0.086594|0.117385|0.090926|0.211655|0.216031|0.302764|0.500000|
|2.306327|2.683774|2.854720|3.261151|3.523673|3.218505|2.824596|27.973783|6.147157|6.161194|7.995951|6.883227|8.861830|17.547882|8.939508|6.945986|8.845400|10.681659|9.708978|4.681300|3.767018|5.148575|4.758750|7.165233|3.023848|3.856975|2.349079|2.111939|1.840023|1.755350|1.881159|2.178463|17.485114|2.174939|2.018799|2.005099|0.058303|0.060714|0.065442|0.073079|0.090588|0.088493|0.071933|0.140380|0.202544|0.174138|0.212537|0.500000|
|3.342235|4.160077|4.905536|5.899491|5.621110|4.571149|4.061198|37.172793|7.014428|8.302044|9.316231|5.714153|6.834240|8.859108|17.610522|8.835677|7.026692|13.479833|6.378207|3.781712|3.065512|3.793990|3.087498|3.827786|2.333364|2.927036|1.868531|1.691207|1.521461|1.485860|1.599261|1.802356|14.606370|1.700039|1.576556|1.611082|0.083063|0.082897|0.096187|0.123454|0.165306|0.111425|0.095492|0.128327|0.131795|0.202370|0.139680|0.174878|0.500000|
|2.578193|3.026258|3.475854|4.044903|3.913853|3.303262|2.971989|29.352489|5.849258|7.105019|7.631911|4.881232|5.504441|8.814663|17.549123|8.877933|6.876757|11.793430|6.600763|3.865007|3.032560|3.864490|3.163338|4.148668|2.361479|2.970105|1.888824|1.710850|1.534792|1.494478|1.606172|1.813811|14.665692|1.726316|1.625225|1.610688|0.066044|0.065296|0.074326|0.092156|0.120709|0.084888|0.072924|0.107658|0.127530|0.140147|0.122905|0.216013|0.303614|0.500000|
|2.315173|2.778503|3.133638|3.895245|4.196194|3.449420|2.886514|39.665798|7.850770|9.689210|12.547297|6.927897|5.710233|6.801117|8.817932|17.518477|4.520204|7.087175|5.046416|2.943226|2.519319|3.405730|2.919949|3.642450|2.149209|2.814240|1.796906|1.667832|1.490313|1.425736|1.502024|1.685774|13.121259|1.732543|1.643692|1.639794|0.060015|0.059827|0.063990|0.080136|0.116643|0.093163|0.071137|0.142515|0.204323|0.132123|0.127838|0.204883|0.173307|0.215133|0.500000|
|2.700454|3.345189|4.049388|5.464752|5.444334|4.025215|3.348918|50.010198|8.456678|14.218696|12.461885|5.642319|4.897354|5.498776|8.791119|17.673836|4.076703|7.015376|4.414341|2.694656|2.311117|3.026632|2.499726|3.007489|1.929822|2.502877|1.622194|1.505152|1.361603|1.316303|1.390806|1.546097|12.101148|1.544003|1.460182|1.475349|0.070568|0.067901|0.074127|0.103486|0.181133|0.102406|0.079460|0.127394|0.142523|0.128412|0.107686|0.141450|0.213493|0.211015|0.304144|0.500000|
|2.014870|2.142026|2.175638|2.228023|2.249848|2.209758|2.158327|15.707080|3.625652|3.621300|3.581399|2.868472|3.614727|4.387418|3.585905|2.857013|6.304390|10.309302|12.429820|17.511894|8.900453|9.477484|5.816360|7.052109|4.884320|5.227636|3.155675|2.599654|2.280217|2.286395|2.627413|3.169833|29.937946|2.438999|2.228834|2.139050|0.051029|0.054055|0.059924|0.058469|0.060746|0.059896|0.057693|0.071600|0.078651|0.095990|0.104546|0.120599|0.095243|0.103288|0.078338|0.071152|0.500000|
|2.428857|2.567477|2.570407|2.571178|2.573728|2.565747|2.564712|17.189058|3.927931|3.900816|3.862768|3.075616|4.050403|4.756434|3.934823|3.026554|7.671516|15.040199|12.537353|17.701828|8.888258|7.689977|4.975219|5.709393|4.187120|4.568627|2.822974|2.358595|2.097167|2.117038|2.425147|2.869647|26.885378|2.217007|1.994520|2.010486|0.060325|0.064979|0.073734|0.068796|0.068684|0.068440|0.068530|0.077450|0.080654|0.114994|0.114298|0.118180|0.111376|0.108957|0.079456|0.075680|0.301243|0.500000|
|1.965559|2.034733|1.989873|1.987935|2.033777|2.078333|2.079763|13.888441|3.304042|3.161383|3.043465|2.483102|3.073406|3.284452|2.735423|2.298735|4.281050|7.330225|7.709338|8.972563|17.622779|12.426912|5.664623|4.988514|7.237763|6.649104|4.088011|3.147944|2.769882|2.875506|3.515753|4.451155|52.196255|2.772854|2.421897|2.438089|0.049493|0.054112|0.058449|0.053186|0.053028|0.057143|0.057327|0.064858|0.067236|0.085082|0.092795|0.087994|0.075450|0.075109|0.062258|0.058006|0.220490|0.212797|0.500000|
|2.256800|2.371024|2.274727|2.277254|2.381958|2.488803|2.483725|16.069740|3.849964|3.559888|3.547220|2.993601|3.891883|3.913549|3.112497|2.599594|5.159069|8.524477|9.374385|8.860568|17.489979|12.326459|6.879211|5.732260|6.599548|6.622394|3.894746|3.086096|2.663869|2.675702|3.137328|3.929505|38.979604|2.825705|2.403841|2.566062|0.055785|0.062666|0.066697|0.059551|0.059582|0.069060|0.068993|0.078917|0.079285|0.110113|0.122381|0.101006|0.086801|0.081933|0.069245|0.064505|0.174119|0.217754|0.301288|0.500000|
|1.754152|1.903431|1.887556|1.990511|2.141167|2.163717|2.031644|15.831293|3.896387|3.540483|3.645802|3.222444|3.829880|3.886093|2.977464|2.674838|4.183222|6.065153|7.690252|4.995863|5.684705|12.533165|17.677552|8.899913|7.533876|10.809202|5.074347|4.180887|3.229079|2.925170|3.174305|4.088731|31.618831|4.340857|3.690046|3.559689|0.044556|0.048319|0.050026|0.049211|0.053561|0.062062|0.055539|0.083524|0.094852|0.094106|0.128970|0.118052|0.076015|0.079382|0.076639|0.064767|0.131379|0.109607|0.127799|0.141287|0.500000|
|2.047513|2.237333|2.176861|2.281229|2.492948|2.583474|2.432054|17.951087|4.431067|3.897474|4.137577|3.799445|4.891755|4.554995|3.339502|2.935383|5.056172|7.215020|9.364653|5.734518|6.889720|12.356124|17.486969|8.853825|6.718692|8.485069|4.355814|3.596965|2.896324|2.697592|2.966381|3.753210|30.612860|3.622478|2.999047|3.244583|0.051151|0.056790|0.058419|0.055931|0.060107|0.074602|0.067008|0.099999|0.106332|0.122903|0.180062|0.127946|0.087443|0.085509|0.081093|0.070307|0.132626|0.128901|0.140997|0.199589|0.301891|0.500000|
|2.058578|2.315855|2.358000|2.573802|2.800047|2.730490|2.474824|21.349915|5.057114|4.686526|5.392294|5.006068|6.543036|7.468927|4.764092|4.083055|7.105908|8.739908|12.372430|5.677237|4.971677|7.716180|8.981191|17.687003|4.246052|5.443937|3.097763|2.714932|2.279284|2.138582|2.305831|2.767630|22.277350|2.816916|2.549281|2.519529|0.051935|0.055561|0.058594|0.060711|0.069764|0.077401|0.065518|0.117585|0.151225|0.140657|0.220576|0.263109|0.112899|0.122929|0.118668|0.092743|0.143304|0.127539|0.109475|0.128873|0.213729|0.219582|0.500000|
|1.870048|2.049002|2.096545|2.235672|2.342621|2.275841|2.128651|17.394212|4.080264|3.967995|4.168203|3.519888|4.339884|5.318931|3.940499|3.305909|6.146981|8.291522|12.423249|7.034086|5.791656|9.431933|8.888821|17.510346|4.906777|5.942879|3.363949|2.861137|2.408520|2.294225|2.522654|3.069922|25.680000|2.864656|2.645662|2.463206|0.047610|0.050356|0.054006|0.055257|0.061394|0.063331|0.056636|0.085542|0.103299|0.103940|0.132541|0.173615|0.096317|0.110732|0.096068|0.078960|0.208759|0.143767|0.130813|0.132275|0.219032|0.174020|0.302261|0.500000|
|1.186119|1.226952|1.192345|1.214697|1.279212|1.321620|1.292103|9.204945|2.331782|2.130680|1.926674|1.575006|1.698048|1.664643|1.469332|1.391043|1.753654|2.907202|2.710586|2.056308|2.391016|3.781385|2.623337|2.195921|3.425558|5.656067|5.679347|8.944090|17.715251|8.964913|5.654703|5.010131|24.465856|6.954757|6.328688|6.338144|0.030866|0.033443|0.033600|0.031727|0.032699|0.037966|0.036461|0.043467|0.044906|0.045512|0.051943|0.047550|0.039541|0.039900|0.039207|0.035858|0.056615|0.052405|0.066715|0.064993|0.079479|0.071662|0.058019|0.060525|0.500000|
|1.178648|1.203558|1.166982|1.175151|1.223170|1.264549|1.253683|8.663899|2.172200|2.014625|1.802374|1.454496|1.587033|1.574293|1.403514|1.312221|1.694745|2.864454|2.613011|2.053873|2.413700|3.651414|2.401353|2.045179|3.320012|4.962405|4.958652|5.606693|8.910395|17.719790|8.943246|5.697640|27.384257|4.068840|3.719526|3.721955|0.030700|0.033258|0.033665|0.031271|0.031619|0.035954|0.035439|0.039968|0.040920|0.043150|0.047935|0.044380|0.038175|0.038353|0.036657|0.034054|0.056882|0.053160|0.070200|0.065449|0.069763|0.065150|0.053013|0.056581|0.217400|0.500000|
|1.316426|1.336885|1.294930|1.294310|1.337002|1.381900|1.381981|9.347420|2.314640|2.168455|1.956912|1.576714|1.762035|1.771260|1.569441|1.437127|1.968048|3.359670|3.087253|2.540967|3.107823|4.565116|2.787651|2.356780|4.290938|5.767643|5.588113|4.867749|5.621555|8.883624|17.727094|8.868028|44.193552|3.504694|3.087599|3.088076|0.034094|0.037054|0.038027|0.034804|0.034753|0.038929|0.038996|0.042938|0.043902|0.048303|0.053128|0.049406|0.042964|0.043046|0.039832|0.037222|0.070524|0.065879|0.095382|0.083082|0.078050|0.074535|0.059306|0.065138|0.124215|0.214165|0.500000|
|1.413576|1.500441|1.466432|1.524368|1.637161|1.684608|1.605997|12.054057|3.067588|2.739635|2.610458|2.223196|2.421560|2.341529|1.973703|1.868418|2.421488|3.827157|3.881878|2.777934|3.244987|5.755752|4.500471|3.439801|5.129385|10.562727|7.424795|9.036049|5.617441|4.192772|3.976658|4.814194|27.675610|17.608017|8.951217|8.952953|0.036408|0.039594|0.039871|0.038491|0.040968|0.048975|0.044887|0.060879|0.064985|0.062634|0.077395|0.068688|0.051916|0.052879|0.053359|0.046953|0.075136|0.067695|0.083835|0.087336|0.155597|0.122421|0.092548|0.092740|0.140662|0.096415|0.090550|0.500000|
|1.156634|1.211238|1.189260|1.227530|1.298900|1.327462|1.278581|9.538691|2.423173|2.216251|2.015935|1.653649|1.753354|1.728234|1.522219|1.459626|1.780451|2.905635|2.745973|2.020387|2.270128|3.684378|2.701663|2.302122|3.180592|5.391503|4.661412|6.726919|6.492041|4.531970|3.704401|3.763364|20.672755|8.725712|17.543990|6.786417|0.030178|0.032393|0.032608|0.031585|0.033271|0.038271|0.035758|0.045396|0.048093|0.046104|0.053698|0.050411|0.040369|0.041455|0.041762|0.037483|0.056252|0.050863|0.061730|0.060761|0.085769|0.072495|0.062092|0.064541|0.214106|0.112836|0.086252|0.173684|0.500000|
|1.208491|1.279025|1.260620|1.314270|1.402324|1.427868|1.358812|10.450235|2.669317|2.419061|2.229946|1.850061|1.941063|1.902018|1.660300|1.607242|1.922561|3.089724|2.963895|2.118256|2.341873|3.865948|2.990958|2.555474|3.215729|5.524315|4.262048|5.489474|4.586119|3.473427|3.085683|3.331350|19.565558|8.786962|17.536407|6.886832|0.031487|0.033755|0.033927|0.033315|0.035671|0.041416|0.037840|0.050751|0.054644|0.050282|0.059961|0.056264|0.043575|0.045014|0.046421|0.040976|0.058725|0.052861|0.062099|0.062701|0.098380|0.080373|0.070490|0.071489|0.134516|0.085929|0.073245|0.215300|0.301833|0.500000|
|1.223391|1.289058|1.274536|1.322682|1.397749|1.416712|1.357165|10.325503|2.599606|2.399160|2.217920|1.827689|1.956866|1.961532|1.706411|1.623279|2.030619|3.270408|3.193347|2.342026|2.621096|4.426543|3.267837|2.761922|3.824306|6.669771|5.400364|6.901441|5.578510|4.214889|3.780315|4.146598|23.504214|8.758933|17.558363|5.472745|0.031843|0.034050|0.034614|0.033852|0.035983|0.040688|0.037671|0.049479|0.053631|0.050802|0.060202|0.058043|0.044798|0.046739|0.046795|0.041395|0.066144|0.057796|0.070661|0.068365|0.108255|0.084320|0.073734|0.079202|0.151611|0.100872|0.087791|0.213565|0.301615|0.301145|0.500000|
|1.235580|1.290578|1.248619|1.281921|1.370224|1.425994|1.379389|9.962479|2.566698|2.284573|2.081279|1.727494|1.833467|1.749829|1.534630|1.475389|1.797971|2.945362|2.749204|2.010184|2.307744|3.668320|2.716229|2.259640|3.177557|5.391168|4.657334|6.724877|6.496552|4.533826|3.704289|3.760809|20.661773|8.725180|6.786864|17.544108|0.032087|0.034983|0.034656|0.032927|0.034358|0.041551|0.039083|0.048378|0.049588|0.048841|0.056827|0.050121|0.041150|0.041127|0.041675|0.037830|0.054279|0.051219|0.062088|0.064256|0.083518|0.077068|0.061507|0.060881|0.214556|0.112911|0.086256|0.173696|0.200005|0.168755|0.138930|0.500000|
|1.390578|1.459950|1.402435|1.440977|1.554675|1.633812|1.576675|11.261064|2.914129|2.546941|2.367132|2.002304|2.152910|2.014188|1.735333|1.659244|2.073846|3.365128|3.201827|2.316509|2.718852|4.382056|3.310620|2.646508|3.816499|6.670316|5.392004|6.900827|5.585388|4.218785|3.781357|4.142402|23.483599|8.759192|5.472779|17.558543|0.035826|0.039510|0.038970|0.036713|0.038333|0.047944|0.044872|0.056448|0.057186|0.057374|0.068157|0.057327|0.046595|0.045982|0.046595|0.042167|0.061231|0.058663|0.071558|0.077355|0.101301|0.097652|0.072163|0.069346|0.151918|0.100989|0.087821|0.213603|0.138932|0.140785|0.122499|0.301605|0.500000|
|1.296064|1.370068|1.329451|1.379317|1.490051|1.548042|1.477108|10.995097|2.857750|2.505636|2.316315|1.951546|2.047620|1.930099|1.676023|1.627744|1.944114|3.136266|2.968176|2.107159|2.382122|3.848637|3.010549|2.499953|3.213251|5.525067|4.259811|5.489248|4.588012|3.474525|3.085966|3.330127|19.559383|8.787480|6.886256|17.536722|0.033595|0.036606|0.036167|0.034845|0.036973|0.045504|0.041694|0.054866|0.056791|0.053764|0.064255|0.055881|0.044531|0.044613|0.046310|0.041417|0.056569|0.053253|0.062460|0.066429|0.095148|0.086517|0.069674|0.066764|0.134624|0.085966|0.073255|0.215368|0.168707|0.207049|0.140784|0.301843|0.301161|0.500000|
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