Version2.1
2021-01-13T20:32:07Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
25-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC[NH+](CC)[C@H](CNC(=O)CCn1c(n[nH]c1=S)c2ccc(cc2)C)c3ccccc3Cl C27579129
RHF
6-31G(d)
(6D,7F)
CC[NH+](CC)[C@H](CNC(=O)CCn1c(n[nH]c1=S)c2ccc(cc2)C)c3ccccc3Cl
C01[X(C24H31Cl1N5O1S1)]
183
C1
550
CC[NH+]([C@@H](c1ccccc1Cl)CNC(=O)CCn1c(=S)[nH]nc1c1ccc(cc1)C)CC
CC[NH+]([C@@H](c1ccccc1Cl)CNC(=O)CCn1c(=S)[nH]nc1c1ccc(cc1)C)CC
CC[NH+](CC)[C@H](CNC(=O)CCN1C(=S)NN=C1c2ccc(C)cc2)c3ccccc3Cl
InChIKey=VKIJJJFPMYQCND-OAQYLSRUSA-O
InChI=1S/C24H30ClN5OS/c1-4-29(5-2)21(19-8-6-7-9-20(19)25)16-26-22(31)14-15-30-23(27-28-24(30)32)18-12-10-17(3)11-13-18/h6-13,21H,4-5,14-16H2,1-3H3,(H,26,31)(H,28,32)/p+1/t21-/m1/s1
InChI=1/C24H30ClN5OS/c1-4-29(5-2)21(19-8-6-7-9-20(19)25)16-26-22(31)14-15-30-23(27-28-24(30)32)18-12-10-17(3)11-13-18/h6-13,21H,4-5,14-16H2,1-3H3,(H,26,31)(H,28,32)/p+1/t21-/m1/s1/fC24H31ClN5OS/h26,28-29H/q+1
CC[NH+](CC)[C@H](CNC(=O)CCn1c(n[nH]c1=S)c2ccc(cc2)C)c3ccccc3Cl
C01[X(C24H31Cl1N5O1S1)]
183
C01
550
CC[NH+]([C@@H](c1ccccc1Cl)CNC(=O)CCn1c(=S)[nH]nc1c1ccc(cc1)C)CC
CC[NH]([C@@H]([C]1[CH][CH][CH][CH][C]1Cl)C[NH][C](=O)CCN1[C](S)[NH]N=C1[C]1[CH][CH][C]([CH][CH]1)C)CC
CC[NH](CC)[C@H](CNC(=O)CCN1[C](S)NN=C1[C]2[CH][CH][C](C)[CH][CH]2)[C]3[CH][CH][CH][CH][C]3Cl
InChIKey=SUIMMXTZYIQOOX-OAQYLSRUSA-N
InChI=1S/C24H32ClN5OS/c1-4-29(5-2)21(19-8-6-7-9-20(19)25)16-26-22(31)14-15-30-23(27-28-24(30)32)18-12-10-17(3)11-13-18/h6-13,21,28-29,32H,4-5,14-16H2,1-3H3,(H,26,31)/t21-/m1/s1
InChI=1/C24H32ClN5OS/c1-4-29(5-2)21(19-8-6-7-9-20(19)25)16-26-22(31)14-15-30-23(27-28-24(30)32)18-12-10-17(3)11-13-18/h6-13,21,28-29,32H,4-5,14-16H2,1-3H3,(H,26,31)/t21-/m1/s1/f/h26H
3510.8701200512
-2130.8350423
1-A
23453.3604
125
425
550
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
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10.66814
-7.7433 7.5224 -1.3666
10.8818
|XX|YY|ZZ|XY|XZ|YZ|
-82.8647 -189.2219 -182.7864 -2.5292 12.1296 -1.6244
|XX|YY|ZZ|XY|XZ|YZ|
68.7596 -37.5976 -31.1620 -2.5292 12.1296 -1.6244
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-215.7067 76.6523 3.4771 -10.8126 123.3543 -69.7808 -40.0200 31.0481 20.2403 -28.5265
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-20668.6987 -4382.0161 -1666.3346 1375.2295 634.5885 -367.7058 -120.9291 45.9017 -1.4098 -4361.4808 -4046.2850 -1047.9553 40.6351 6.2247 -19.9427
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472.19379
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
10.0226 16.5851 21.5923 23.8065 36.3440 38.7986 48.1456 60.7772 65.6251 80.0664 80.3583 89.3985 101.9854 113.4939 125.8925 130.7578 160.7014 163.5486 185.8708 193.8823 197.0319 214.7991 227.8405 233.6801 255.3675 280.2816 288.5940 292.9468 309.0166 328.4741 353.2266 358.2749 370.0712 386.2932 407.0514 412.7834 454.6467 457.9227 462.8327 477.2096 494.3473 506.9252 519.0079 539.4014 560.8420 573.9953 611.8840 622.9141 667.6358 672.6935 687.2719 697.4294 711.4891 737.5204 762.6332 774.8959 777.7829 796.3232 804.0899 819.7073 821.5901 837.3091 865.4548 870.5751 871.1108 882.1209 911.8176 931.8944 943.9421 958.8022 974.4359 994.9925 1000.5531 1019.2579 1061.5961 1091.3545 1095.9413 1096.9580 1098.6358 1103.0435 1107.9722 1110.0363 1116.1578 1120.1161 1133.4695 1142.4625 1147.8202 1154.0400 1172.4725 1174.7646 1178.2828 1189.3909 1203.9356 1208.3235 1215.0024 1232.0691 1240.0276 1255.8311 1296.8906 1304.9257 1308.4975 1312.2984 1315.0337 1323.3042 1326.2533 1328.4738 1360.0286 1397.5419 1407.7439 1421.2495 1433.7834 1441.4941 1453.4205 1457.5959 1463.5915 1472.2768 1482.5868 1515.4923 1521.8938 1536.8138 1538.2528 1551.1589 1564.2082 1566.4023 1568.2286 1579.1437 1584.2698 1584.7992 1608.8107 1623.7193 1628.2928 1632.3651 1633.1081 1634.6293 1635.6904 1640.5768 1642.6127 1646.6828 1650.0057 1657.3324 1659.9738 1666.1410 1689.3393 1693.3089 1694.5528 1750.8972 1761.8184 1768.5918 1797.3433 1811.5582 1840.3422 1894.1290 3211.4121 3229.0196 3231.8282 3256.1406 3261.7797 3271.6381 3292.4068 3295.0149 3297.5084 3298.4098 3302.6845 3306.8360 3310.1145 3318.9745 3320.1414 3328.0730 3358.2973 3364.2705 3365.2322 3368.2521 3370.2602 3372.2997 3378.8436 3383.9067 3392.8607 3394.8996 3405.4194 3415.1354 3480.6139 3746.6049 3909.2678
5.8769 6.2973 1.0218 4.8753 5.3564 5.2654 4.5310 4.9971 6.5356 4.1037 4.8185 3.0252 4.9417 3.1577 2.7175 3.4991 3.7301 4.6196 3.1782 5.7707 4.6959 2.3304 2.5582 1.7625 1.9621 3.8320 3.9354 4.6301 2.4998 2.8645 3.1539 2.5471 4.0417 4.0729 4.2992 4.2668 3.1016 6.3010 4.9832 3.0832 2.8323 4.8863 3.8233 3.7815 5.2954 3.3959 3.6161 3.5444 1.2687 4.3073 4.1323 5.8880 4.0373 1.9077 2.3048 4.5479 4.5948 3.2827 2.6412 2.1008 3.5134 6.9616 1.3015 4.8940 1.2574 1.4935 2.5488 1.4714 2.1208 1.2482 2.3077 2.1250 1.5018 2.7125 4.0964 1.3440 2.9105 1.5382 1.5091 2.8458 1.6337 2.8415 2.8422 3.2706 3.1293 1.4390 3.5562 2.5169 2.3345 1.7788 1.8774 2.0813 1.8892 3.5894 3.5217 2.1080 2.9270 1.7956 1.8014 2.2161 2.0958 1.2766 1.9090 1.3820 2.8353 1.9972 2.0245 2.6448 1.4277 1.2879 1.6158 1.1742 1.5638 1.2144 1.3385 1.2076 1.7227 1.2171 2.8898 1.2600 1.2713 2.3447 1.6719 1.5392 1.2425 1.7165 1.2440 1.2387 1.9911 1.0914 1.0905 1.1008 1.0985 1.0522 1.0683 1.0532 1.0693 1.1140 1.6254 1.1439 1.2761 1.0938 2.8844 1.8502 1.5080 1.8199 5.5877 5.2703 5.2928 6.1639 8.3134 6.0456 1.0388 1.0374 1.0366 1.0671 1.0628 1.0997 1.1043 1.0800 1.0652 1.0999 1.0934 1.0970 1.0963 1.0731 1.1060 1.1020 1.0904 1.1053 1.1033 1.1054 1.0904 1.0895 1.0959 1.0895 1.0958 1.0922 1.0961 1.0978 1.0821 1.0822 1.0842
0.0003 0.0010 0.0003 0.0016 0.0042 0.0047 0.0062 0.0109 0.0166 0.0155 0.0183 0.0142 0.0303 0.0240 0.0254 0.0352 0.0568 0.0728 0.0647 0.1278 0.1074 0.0634 0.0782 0.0567 0.0754 0.1774 0.1931 0.2341 0.1406 0.1821 0.2319 0.1926 0.3261 0.3581 0.4197 0.4283 0.3777 0.7785 0.6289 0.4137 0.4078 0.7398 0.6068 0.6482 0.9814 0.6592 0.7977 0.8103 0.3332 1.1484 1.1500 1.6874 1.2041 0.6114 0.7898 1.6090 1.6377 1.2265 1.0061 0.8317 1.3973 2.8756 0.5743 2.1854 0.5622 0.6847 1.2485 0.7529 1.1134 0.6761 1.2910 1.2395 0.8858 1.6603 2.7200 0.9432 2.0596 1.0905 1.0732 2.0400 1.1816 2.0629 2.0862 2.4177 2.3687 1.1066 2.7605 1.9750 1.8908 1.4464 1.5357 1.7347 1.6134 3.0878 3.0630 1.8854 2.6517 1.6685 1.7851 2.2234 2.1142 1.2953 1.9450 1.4259 2.9384 2.0767 2.2063 3.0435 1.6670 1.5327 1.9571 1.4375 1.9463 1.5201 1.6893 1.5423 2.2310 1.6470 3.9436 1.7533 1.7724 3.3239 2.4102 2.2251 1.8004 2.5220 1.8396 1.8330 3.0364 1.6953 1.7036 1.7282 1.7262 1.6565 1.6840 1.6702 1.6998 1.7797 2.6072 1.8512 2.0718 1.7889 4.8499 3.1257 2.5513 3.2871 10.2190 9.7128 10.0739 11.9182 16.5892 12.7793 6.3122 6.3729 6.3789 6.6660 6.6623 6.9354 7.0529 6.9087 6.8244 7.0502 7.0272 7.0676 7.0773 6.9648 7.1832 7.1913 7.2458 7.3707 7.3615 7.3892 7.2975 7.3000 7.3718 7.3502 7.4323 7.4165 7.4896 7.5435 7.7236 8.9504 9.7626
0.0447 0.0243 0.1881 0.3474 1.3325 1.3284 0.2580 1.6043 2.1479 1.4669 2.6880 3.1613 2.6358 0.7869 6.8556 1.0000 8.4713 1.4070 1.7951 2.0242 5.3825 2.9338 1.0431 0.9855 1.1450 7.4570 12.0492 0.4947 2.2667 0.9346 0.7188 1.8292 1.8462 11.5015 6.7402 5.0229 0.5643 8.6608 3.1778 19.3192 3.0300 20.2320 22.2903 1.1726 8.5572 3.4580 10.0728 15.0016 100.2095 4.6860 8.7784 9.8799 12.6219 55.8284 21.3605 14.4431 5.1208 2.4367 10.9930 6.0373 2.7408 20.7731 33.4358 3.8885 36.6239 2.7350 9.8433 48.6080 0.3960 0.2035 5.4110 7.7069 6.2421 21.4788 7.0891 4.9759 5.9304 1.4058 5.7259 3.8128 7.0859 17.8310 16.2719 7.5498 5.6306 3.8795 39.0168 6.4572 7.6016 9.4778 16.6273 6.1292 1.0440 19.1209 57.4176 3.9857 16.7161 7.5404 0.9121 19.7186 13.4670 0.8658 4.7281 2.1401 6.0133 11.0771 23.1613 26.8773 12.2748 5.0841 128.8970 2.9573 22.2689 23.0713 3.9934 6.9520 78.0541 12.0134 54.8671 5.7132 2.0490 109.6191 26.6106 4.9619 0.5598 25.9471 17.2287 13.9812 16.6657 48.8802 20.5410 10.6433 6.4642 5.6125 15.4470 0.2718 3.9751 35.3656 41.7029 7.5815 53.8945 3.6202 245.2463 165.5960 125.8892 233.1203 1.3827 4.8827 15.6330 6.5279 111.6653 397.5948 26.3714 6.3700 8.6059 14.1328 1.1009 20.0329 17.9520 7.2525 6.2963 4.3462 14.6524 7.8620 9.9354 28.5162 3.0644 4.3369 15.3332 6.6695 2.2731 13.6552 10.3534 3.3149 13.4667 2.4518 5.2457 12.0558 7.8974 2.1112 628.1639 403.2400 200.4046
1.2123 0.4021 0.4421 1.6770 1.7503 7.8966 2.6221 1.6525 3.1046 0.6031 4.1263 0.6032 1.4533 0.1920 0.3601 1.5491 0.4798 0.6497 1.3892 0.4946 1.1527 0.3505 1.3829 0.5151 1.6652 1.0083 1.9459 5.7464 1.3643 0.6120 2.4178 0.8418 3.2308 1.0053 4.8627 2.6310 1.1651 6.3530 0.5303 2.4954 1.0786 3.4489 1.9465 1.1647 0.1722 1.6793 1.4494 0.2655 1.8794 2.2233 2.3045 5.5314 4.4587 2.7573 5.4938 4.4592 3.3796 2.7910 4.1003 1.4747 2.0639 1.4748 2.0377 27.6246 2.6900 4.5756 3.4814 1.0167 1.1021 3.8675 2.0664 7.7371 2.5735 6.7952 1.4115 1.4587 4.1658 1.9049 1.4827 5.6620 1.2475 5.4908 4.0725 6.8462 12.5736 0.7302 10.4560 6.8927 9.2685 5.9319 1.7802 3.1370 0.0878 3.7364 9.5059 3.6331 1.3148 2.7759 3.2374 13.2879 1.8444 6.6724 2.4366 2.1063 4.9851 20.0019 3.1950 34.2492 3.4414 1.7583 0.8852 7.4426 3.8703 1.8700 1.7416 9.4907 1.7183 3.4127 43.0088 3.4911 1.1736 10.4690 3.4133 5.3201 21.1676 9.9292 3.3153 3.8098 0.8371 11.0127 17.4948 12.7509 14.3361 20.5292 6.9713 17.5583 18.1860 7.6917 6.1569 2.4633 2.6287 9.7484 29.6371 13.9265 21.3476 5.7786 6.8675 10.0453 36.7066 20.6275 246.9077 8.3068 207.1717 102.0450 98.4272 36.3111 44.7637 104.4977 65.3038 66.7855 49.2380 90.3763 69.9300 32.2765 42.5457 91.2814 30.6251 32.7796 46.9865 41.0583 38.2284 13.1124 76.5275 19.4784 102.2209 36.3801 105.8767 76.5414 107.6830 205.6917 97.4336 244.7019 81.4369
0.7484 0.7475 0.7499 0.6645 0.7202 0.7346 0.7484 0.7494 0.7225 0.7500 0.7481 0.7496 0.7500 0.4272 0.7453 0.6670 0.5120 0.5303 0.6984 0.6299 0.7131 0.7500 0.7405 0.6842 0.4616 0.3347 0.1023 0.5650 0.5765 0.4023 0.5415 0.1684 0.7460 0.3118 0.2345 0.2886 0.2421 0.4308 0.3297 0.2115 0.2541 0.5280 0.2048 0.7311 0.7351 0.4230 0.7424 0.7500 0.6758 0.4677 0.5090 0.7489 0.3721 0.0210 0.2451 0.1473 0.6531 0.0661 0.2252 0.1340 0.0264 0.7062 0.3203 0.0923 0.6250 0.0309 0.7485 0.4922 0.6873 0.5185 0.7238 0.5461 0.3937 0.2161 0.4475 0.6830 0.2996 0.5601 0.2794 0.0578 0.4913 0.4925 0.7320 0.4366 0.1869 0.3428 0.2235 0.2428 0.0775 0.1258 0.2055 0.3700 0.7449 0.7454 0.6226 0.3157 0.5079 0.1679 0.1495 0.5818 0.4182 0.2593 0.7227 0.3563 0.1150 0.1385 0.4908 0.1989 0.3205 0.6480 0.5665 0.6962 0.7486 0.5564 0.7153 0.7388 0.7007 0.6367 0.5069 0.6901 0.4260 0.6141 0.4025 0.7465 0.4664 0.6516 0.7266 0.7481 0.5874 0.6870 0.6736 0.5780 0.7033 0.7228 0.7196 0.7314 0.7496 0.4988 0.6323 0.6535 0.4482 0.7499 0.2859 0.4672 0.3010 0.7279 0.4731 0.5787 0.6188 0.7467 0.2967 0.1875 0.0650 0.0304 0.0271 0.0530 0.0583 0.7500 0.7491 0.5754 0.1050 0.7338 0.2685 0.5295 0.6630 0.1121 0.6990 0.5712 0.7471 0.7168 0.4279 0.5016 0.5236 0.1592 0.1591 0.7179 0.1746 0.7498 0.2428 0.1379 0.2849 0.3103 0.2811
0.8561 0.8555 0.8571 0.7985 0.8374 0.8470 0.8561 0.8567 0.8389 0.8571 0.8559 0.8569 0.8571 0.5986 0.8541 0.8003 0.6772 0.6931 0.8224 0.7729 0.8325 0.8571 0.8509 0.8125 0.6317 0.5016 0.1857 0.7220 0.7313 0.5738 0.7026 0.2882 0.8545 0.4754 0.3799 0.4479 0.3898 0.6022 0.4959 0.3492 0.4052 0.6911 0.3400 0.8447 0.8473 0.5945 0.8521 0.8571 0.8065 0.6373 0.6746 0.8565 0.5424 0.0412 0.3938 0.2568 0.7901 0.1241 0.3676 0.2364 0.0514 0.8278 0.4852 0.1690 0.7692 0.0600 0.8562 0.6597 0.8147 0.6829 0.8398 0.7064 0.5650 0.3553 0.6183 0.8117 0.4610 0.7180 0.4368 0.1092 0.6589 0.6600 0.8452 0.6078 0.3150 0.5106 0.3653 0.3907 0.1439 0.2234 0.3409 0.5402 0.8538 0.8541 0.7674 0.4798 0.6736 0.2876 0.2602 0.7356 0.5897 0.4118 0.8390 0.5254 0.2063 0.2433 0.6584 0.3318 0.4855 0.7864 0.7233 0.8209 0.8562 0.7150 0.8340 0.8498 0.8240 0.7780 0.6727 0.8166 0.5975 0.7610 0.5740 0.8548 0.6361 0.7890 0.8417 0.8559 0.7400 0.8145 0.8049 0.7326 0.8258 0.8391 0.8369 0.8449 0.8569 0.6656 0.7747 0.7905 0.6190 0.8571 0.4447 0.6369 0.4627 0.8425 0.6423 0.7332 0.7645 0.8550 0.4577 0.3158 0.1221 0.0589 0.0527 0.1006 0.1102 0.8571 0.8565 0.7304 0.1901 0.8465 0.4233 0.6924 0.7974 0.2015 0.8228 0.7271 0.8553 0.8350 0.5993 0.6681 0.6873 0.2747 0.2746 0.8358 0.2972 0.8570 0.3908 0.2424 0.4435 0.4737 0.4388
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
6 6 7 1 6 6 6 1 6 7 6 8 6 6 7 6 7 7 1 6 16 6 6 6 6 6 6 6 6 6 6 6 6 6 17 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 14.00307 1.00783 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 1.00783 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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
8272.9961 36788.2103 40722.4278
0.99999 0.00244 0.00330 -0.00246 0.99998 0.00536 -0.00329 -0.00537 0.99998
1
0.01047 0.00235 0.00213
0.21815 0.04906 0.04432
14.42 23.86 31.07 34.25 52.29 55.82 69.27 87.44 94.42 115.20 115.62 128.62 146.73 163.29 181.13 188.13 231.21 235.31 267.43 278.95 283.48 309.05 327.81 336.21 367.42 403.26 415.22 421.49 444.61 472.60 508.21 515.48 532.45 555.79 585.66 593.90 654.14 658.85 665.91 686.60 711.26 729.35 746.74 776.08 806.93 825.85 880.36 896.23 960.58 967.86 988.83 1003.45 1023.67 1061.13 1097.26 1114.90 1119.06 1145.73 1156.91 1179.38 1182.08 1204.70 1245.20 1252.56 1253.33 1269.18 1311.90 1340.79 1358.12 1379.50 1402.00 1431.57 1439.57 1466.48 1527.40 1570.22 1576.82 1578.28 1580.69 1587.03 1594.12 1597.09 1605.90 1611.60 1630.81 1643.75 1651.46 1660.41 1686.93 1690.22 1695.29 1711.27 1732.19 1738.51 1748.12 1772.67 1784.12 1806.86 1865.94 1877.50 1882.64 1888.10 1892.04 1903.94 1908.18 1911.38 1956.78 2010.75 2025.43 2044.86 2062.89 2073.99 2091.15 2097.16 2105.78 2118.28 2133.11 2180.46 2189.67 2211.13 2213.20 2231.77 2250.55 2253.70 2256.33 2272.04 2279.41 2280.17 2314.72 2336.17 2342.75 2348.61 2349.68 2351.87 2353.39 2360.42 2363.35 2369.21 2373.99 2384.53 2388.33 2397.21 2430.58 2436.29 2438.08 2519.15 2534.86 2544.61 2585.98 2606.43 2647.84 2725.23 4620.51 4645.84 4649.88 4684.86 4692.97 4707.16 4737.04 4740.79 4744.38 4745.68 4751.83 4757.80 4762.52 4775.26 4776.94 4788.35 4831.84 4840.43 4841.82 4846.16 4849.05 4851.99 4861.40 4868.69 4881.57 4884.50 4899.64 4913.62 5007.83 5390.53 5624.56
0.571150
0.601137
0.602082
0.504690
-2130.263892
-2130.233905
-2130.232961
-2130.330352
3.266510D-04
MUNgauss
RevisionA2.0
retrievium
13-Jan-2021
DUDE CC[NH+](CC)[C@H](CNC(=O)CCn1c(n[nH]c1=S)c2ccc(cc2)C)c3ccccc3Cl C27579129
RHF
6-31G(d)
(6D,10F)
C1
472.193785
|X|Y|Z|
59.119642 37.157183 136.299295
66.899478
23
|36.858105|
|12.497858|36.858105|
|7.577521|12.671052|53.358707|
|7.541604|9.417929|25.450096|0.500000|
|6.079752|7.665657|17.223115|0.257178|36.858105|
|4.532719|5.028956|10.293037|0.207699|12.519055|36.858105|
|4.927816|7.426326|16.937894|0.260392|7.539498|5.945011|36.858105|
|4.160645|5.576819|12.481929|0.220388|7.514366|6.999696|17.729915|0.500000|
|4.409350|5.893397|10.277981|0.214017|4.983844|4.450104|12.331375|0.250432|36.858105|
|3.849305|4.563926|8.095191|0.193760|4.439961|4.475498|7.583450|0.208607|13.145712|53.358707|
|4.125292|4.476111|7.760047|0.210232|4.417549|4.663895|5.854774|0.162177|7.741242|19.319555|36.858105|
|5.348744|5.448956|9.311057|0.293834|5.105427|5.183583|5.855410|0.153402|6.792995|11.585368|15.665617|73.516695|
|3.197721|3.318389|5.415735|0.134807|3.412659|3.779151|4.096917|0.118599|5.022886|10.722424|12.580660|14.126329|36.858105|
|2.803187|2.896024|4.440441|0.105521|2.782152|2.939608|3.431811|0.095752|4.377110|8.373608|7.504442|9.933766|12.331090|36.858105|
|2.325864|2.411525|3.683458|0.084595|2.396527|2.568621|2.890003|0.082561|3.518321|6.340406|5.095759|7.170899|7.660881|13.104155|53.358707|
|2.064238|2.098264|3.151995|0.071687|2.103247|2.265351|2.415301|0.069028|2.819692|4.795927|3.895123|5.888701|5.462697|7.432450|18.706417|36.858105|
|1.851217|1.899472|2.854355|0.063774|1.931847|2.085131|2.215529|0.063918|2.542946|4.224733|3.282392|5.003959|4.317309|5.298132|11.865307|14.943418|53.358707|
|1.896240|1.986331|3.021012|0.066958|2.032273|2.190270|2.411612|0.070213|2.801754|4.710859|3.492358|5.165853|4.498514|5.427907|12.321181|9.137145|19.138375|53.358707|
|1.757519|1.850371|2.806513|0.061385|1.907385|2.052069|2.255384|0.065954|2.578036|4.218258|3.054706|4.590982|3.746098|4.289288|8.433094|6.296337|12.649277|26.053638|0.500000|
|2.158246|2.290003|3.528768|0.079054|2.318015|2.486149|2.868600|0.083353|3.467960|6.141575|4.471471|6.271716|5.952524|7.700119|19.121978|8.613775|11.577601|19.627639|0.256116|36.858105|
|2.248555|2.475487|3.874954|0.084806|2.511606|2.654218|3.343989|0.098209|4.150197|7.292699|4.622883|6.351088|5.289055|5.916475|9.416336|4.917721|6.682161|9.574462|0.177532|11.254490|388.023441|
|2.045454|2.025869|2.989735|0.068346|2.009341|2.155767|2.221705|0.062783|2.546472|4.204873|3.539577|5.653005|4.766295|6.041942|10.198291|12.886913|10.633183|7.351577|0.119794|5.232450|25.813568|36.858105|
|1.928621|1.891091|2.796915|0.063672|1.923831|2.094578|2.049559|0.058464|2.279232|3.707641|3.129694|5.138948|4.098758|4.547073|7.199462|7.690368|8.406891|6.057872|0.104499|4.158904|21.866492|13.720345|36.858105|
|1.854223|1.787433|2.600382|0.058961|1.801305|1.944435|1.873844|0.052986|2.056324|3.257495|2.750187|4.681280|3.406186|3.682074|5.384862|5.079031|5.891324|4.602511|0.082505|3.231933|18.085181|7.929974|13.770996|36.858105|
|1.875555|1.790559|2.558342|0.057952|1.753608|1.858079|1.832611|0.051090|2.025297|3.157569|2.661212|4.604677|3.189266|3.555450|4.969984|4.454214|5.092632|4.118827|0.074181|2.968817|16.999088|6.805954|7.887132|13.701726|36.858105|
|1.982382|1.903981|2.704317|0.061433|1.818083|1.901050|1.953645|0.053930|2.207613|3.451911|2.903101|4.967024|3.481734|4.160060|5.719767|5.059297|5.508243|4.477868|0.079319|3.303749|18.705004|7.924652|6.890982|7.977135|13.688372|36.858105|
|2.074965|2.031561|2.928259|0.066838|1.944536|2.040583|2.155870|0.059748|2.491773|4.003750|3.362221|5.526828|4.233469|5.562385|8.068898|7.621152|7.388143|5.779693|0.098201|4.315462|22.991597|13.699651|7.946121|6.895666|7.890306|13.782689|36.858105|
|1.745723|1.648219|2.323363|0.052148|1.608653|1.692381|1.647998|0.045755|1.793176|2.731852|2.276060|4.025865|2.616141|2.825089|3.866382|3.292282|3.947598|3.326345|0.061415|2.404464|14.320057|4.421263|5.012216|7.548822|12.616585|7.548091|5.014071|36.858105|
|4.204441|6.302230|10.156371|0.157628|5.878218|4.528403|12.513660|0.249088|7.432363|6.819705|4.042585|7.185032|3.126712|2.774690|3.301321|2.072139|2.635854|2.872574|0.055779|2.453222|20.510401|1.913428|1.774182|1.637160|1.609765|1.712394|1.871582|1.464949|36.858105|
|4.071691|5.959728|7.773147|0.129432|4.471787|3.523167|7.500330|0.156389|6.309215|5.831164|3.547640|6.370932|2.807254|2.600977|3.095472|1.956412|2.487314|2.694373|0.052383|2.287480|18.939754|1.820394|1.676625|1.558869|1.551626|1.664129|1.810385|1.420067|13.639113|36.858105|
|3.307141|4.405180|5.648312|0.097727|3.588202|2.929258|4.984918|0.116666|4.391597|4.510895|2.830310|5.058302|2.345301|2.212036|2.698288|1.734349|2.232314|2.413265|0.047435|2.012129|16.563167|1.619532|1.501279|1.403867|1.398937|1.493643|1.613154|1.290665|7.840359|13.799196|36.858105|
|2.888290|3.711046|5.023663|0.087228|3.433329|2.869558|4.399986|0.110654|3.725003|4.036276|2.555908|4.533245|2.164333|2.022540|2.511631|1.628521|2.118029|2.295346|0.045508|1.892932|15.607071|1.517372|1.419860|1.327221|1.312926|1.389358|1.497074|1.214272|6.784242|7.966859|13.756079|36.858105|
|2.921152|3.771771|5.496953|0.094073|3.937992|3.324158|4.969925|0.132242|3.914818|4.316224|2.716031|4.783655|2.295690|2.097438|2.614581|1.691266|2.205378|2.401070|0.047668|1.982297|16.452463|1.567501|1.475118|1.372031|1.345116|1.414608|1.528662|1.239664|7.844829|6.917131|7.963463|13.796195|36.858105|
|3.412693|4.623982|7.400179|0.121422|5.209781|4.280438|7.457524|0.201494|5.103858|5.433995|3.333491|5.853341|2.725456|2.422116|2.972943|1.896316|2.451372|2.678578|0.052714|2.245155|18.783854|1.748520|1.641275|1.516429|1.480053|1.557950|1.694546|1.353766|13.652021|8.009178|6.900411|7.951382|13.745599|36.858105|
|3.043222|3.826217|6.588418|0.114348|5.330627|5.019734|6.070969|0.205978|4.332082|5.196303|3.285285|5.686707|2.776076|2.397155|2.999198|1.928194|2.515063|2.754648|0.054512|2.285680|18.994688|1.770126|1.684909|1.548872|1.490062|1.548787|1.684828|1.360192|6.916004|4.740062|4.228265|4.799145|7.137521|10.900100|448.794386|
|17.585753|8.798624|9.392705|0.224705|5.364119|4.419040|4.729870|0.113191|4.578640|5.735187|4.810996|11.996520|3.677019|3.198643|3.517917|2.284420|2.744692|2.787896|0.052191|2.347008|17.072381|2.285677|2.142598|2.061007|2.095727|2.228960|2.334398|1.936976|3.835446|3.687581|2.992788|2.621591|2.661856|3.119501|22.875621|0.500000|
|17.580467|8.952178|7.558453|0.150172|4.661888|3.627994|4.104927|0.096864|3.815092|4.513130|3.485019|7.640544|2.801711|2.544396|2.908690|1.915106|2.348349|2.397112|0.045525|1.988075|14.691189|1.909056|1.797763|1.743068|1.781458|1.889305|1.960471|1.674653|3.746944|3.847147|3.236308|2.793443|2.743124|3.090269|21.735475|0.301719|0.500000|
|17.601951|8.701198|9.102145|0.182307|6.529107|4.893041|4.384988|0.108376|3.782006|4.662771|3.704484|8.378166|2.973661|2.572343|2.959996|1.955398|2.402615|2.450766|0.046554|2.026192|14.909839|1.947167|1.864593|1.802695|1.810325|1.885400|1.957169|1.697549|3.805996|3.570876|2.997173|2.712134|2.797381|3.249119|24.194004|0.300556|0.303368|0.500000|
|8.752780|17.644631|12.353773|0.182898|7.305094|4.650026|6.461999|0.140888|4.886758|5.204007|3.656909|7.503180|2.841730|2.515933|2.927658|1.892611|2.362841|2.477132|0.047561|2.073048|16.050168|1.824569|1.715735|1.627301|1.626724|1.718781|1.824586|1.508856|6.576353|6.396184|4.948283|4.212132|4.242037|5.058541|32.207782|0.172234|0.211280|0.208401|0.500000|
|8.938874|17.696410|12.369580|0.216419|5.628616|4.152750|7.286935|0.145830|6.756980|6.619722|4.591440|9.558239|3.378439|3.050564|3.422026|2.165273|2.660255|2.794794|0.053024|2.388170|18.534490|2.079115|1.912504|1.801451|1.818545|1.960407|2.107105|1.666743|6.425619|6.887288|4.841307|3.833813|3.734986|4.476516|28.588833|0.212666|0.218919|0.173243|0.303005|0.500000|
|7.166509|7.682961|12.403282|0.210723|17.678405|8.907032|5.584590|0.148020|4.143506|5.102887|3.875287|8.238778|3.086297|2.566263|3.014023|1.973404|2.461328|2.555331|0.048935|2.117310|15.982541|1.917305|1.848596|1.754641|1.720595|1.775754|1.873593|1.595514|4.732592|3.937617|3.270720|3.110738|3.441509|4.247008|33.882146|0.164375|0.149170|0.248887|0.210486|0.149931|0.500000|
|4.987676|6.579748|12.364689|0.182018|17.668433|8.766303|7.246075|0.203621|4.615389|5.407623|3.759593|7.314060|2.995562|2.511981|3.005072|1.945184|2.463687|2.612139|0.050549|2.174414|17.045169|1.845487|1.766641|1.653590|1.609716|1.669112|1.785783|1.482114|6.725321|4.875572|4.007516|3.991316|4.805956|6.568128|54.169099|0.120144|0.114202|0.145717|0.200400|0.142307|0.303681|0.500000|
|4.721142|4.828034|9.338506|0.220308|8.807078|17.572280|5.229233|0.162079|4.323134|6.272175|5.254266|10.993545|4.291584|3.223556|3.768302|2.449870|3.022046|3.128956|0.059137|2.613043|19.247441|2.362760|2.308320|2.147470|2.047156|2.085538|2.231845|1.857125|3.913381|3.193416|2.658635|2.555262|2.869085|3.579123|32.001461|0.135767|0.103503|0.142019|0.118229|0.112613|0.212689|0.172387|0.500000|
|3.919265|4.182777|7.544224|0.148530|8.948339|17.584962|4.595456|0.146216|3.578190|4.877473|3.716533|7.221242|3.184162|2.552692|3.108765|2.054943|2.603723|2.718267|0.052442|2.223969|16.732770|1.970884|1.941206|1.818786|1.733833|1.755337|1.864464|1.595821|3.850684|3.088903|2.665655|2.672935|3.107746|3.842126|37.473393|0.104346|0.090245|0.121829|0.112842|0.097092|0.216930|0.211965|0.301820|0.500000|
|3.856901|4.444911|9.132541|0.184496|8.723537|17.602909|6.392818|0.242302|4.791802|6.784287|4.925701|8.931802|4.039424|3.101483|3.739879|2.392487|3.024343|3.232606|0.062042|2.717056|21.132289|2.228156|2.153664|1.968711|1.864399|1.913073|2.081272|1.682117|4.771670|3.591797|2.983003|2.958939|3.508000|4.638056|47.532301|0.106220|0.088441|0.110354|0.114803|0.107619|0.173020|0.208277|0.300333|0.303254|0.500000|
|3.630615|4.721774|7.586037|0.150468|4.114501|3.736963|8.932424|0.205181|17.650251|12.717307|5.801940|8.866568|4.317869|4.010083|4.602879|2.715784|3.402833|3.824290|0.072864|3.471649|31.332225|2.414686|2.152485|1.936033|1.906312|2.083085|2.361292|1.690541|7.346506|6.668147|4.767694|4.022472|4.161231|5.260735|34.581842|0.102594|0.090802|0.088312|0.116669|0.151247|0.096808|0.111657|0.099131|0.086806|0.113811|0.500000|
|5.001476|6.620505|9.712652|0.208018|4.595464|3.965269|8.708301|0.176207|17.590593|12.463367|7.063949|12.339200|4.682071|4.299360|4.589835|2.740198|3.322334|3.584981|0.066994|3.220434|26.136625|2.531739|2.251673|2.058132|2.061906|2.271961|2.542400|1.835438|6.301798|6.212755|4.343304|3.534546|3.543774|4.371958|29.164369|0.147424|0.122475|0.112917|0.144789|0.241076|0.112210|0.116487|0.110106|0.090423|0.112412|0.303790|0.500000|
|3.203464|3.721543|6.294982|0.142770|3.719526|3.842126|5.934237|0.172694|9.033356|25.852545|9.466109|10.880282|7.605987|6.540262|7.208034|3.844751|4.692022|5.469881|0.099817|5.507282|52.364481|3.220615|2.802956|2.416963|2.320874|2.545319|3.009848|1.990636|4.407738|3.846237|3.093105|2.817206|3.013920|3.700333|29.030725|0.096008|0.078695|0.080684|0.090102|0.110114|0.088505|0.095616|0.108532|0.088577|0.121516|0.237816|0.188335|0.500000|
|3.199348|3.179185|5.097911|0.128032|3.329822|3.765928|3.634135|0.104898|4.172335|7.881032|9.010923|13.487855|17.629883|8.751026|8.577833|5.194067|5.536746|5.426586|0.093404|4.834390|29.547982|5.000645|4.533753|3.828721|3.537669|3.753259|4.410361|2.886958|2.825476|2.549591|2.156030|2.002138|2.122088|2.495769|20.612044|0.103828|0.077693|0.084259|0.075800|0.087940|0.085792|0.080090|0.123925|0.089515|0.108090|0.099629|0.111492|0.149872|0.500000|
|2.880957|3.053321|5.088155|0.121832|3.328222|3.813782|4.001539|0.121794|4.714449|9.963108|9.004409|10.854795|17.596309|8.819503|10.272184|5.436255|6.233425|6.847837|0.117158|6.734549|43.637250|4.449401|3.956543|3.223783|2.933135|3.123801|3.775455|2.424265|3.095828|2.725519|2.301476|2.162231|2.329064|2.773151|23.438298|0.089098|0.070376|0.075728|0.074355|0.085356|0.082244|0.082673|0.117250|0.090148|0.118409|0.117044|0.115967|0.220270|0.301317|0.500000|
|2.868451|3.040464|4.601295|0.107450|2.801907|2.870019|3.684087|0.100239|5.016944|9.445176|7.339936|9.639317|8.726729|17.650075|12.677703|5.784538|6.206587|6.742671|0.113032|7.176156|46.301977|4.755762|3.691466|3.107186|3.075957|3.623843|4.670411|2.522482|3.001861|2.863016|2.415151|2.176419|2.232525|2.574448|19.918751|0.089995|0.072949|0.071819|0.073275|0.091515|0.071338|0.071087|0.085387|0.068952|0.084370|0.131105|0.139060|0.212604|0.175266|0.193743|0.500000|
|2.794958|2.793661|4.148929|0.098809|2.617266|2.735635|3.086290|0.084641|3.821281|6.731178|6.221085|9.362328|8.793310|17.694116|12.577722|7.075263|6.638576|6.253547|0.103264|5.751051|31.957224|6.912224|4.990784|4.161267|4.192524|5.171652|7.125659|3.251747|2.536781|2.417577|2.073623|1.889569|1.941140|2.216520|17.479299|0.090053|0.071254|0.071212|0.067302|0.081703|0.068513|0.065343|0.084295|0.066717|0.078169|0.096573|0.108857|0.137504|0.225535|0.176838|0.303022|0.500000|
|1.868437|1.847089|2.764667|0.062625|1.925786|2.127456|2.038335|0.058917|2.239360|3.657512|3.051393|4.965291|4.008153|4.215237|6.881664|7.123012|8.780355|6.373725|0.111703|4.219457|22.237420|8.916636|17.730989|8.924214|5.626422|4.962460|5.649163|4.090489|1.766033|1.653671|1.484111|1.414761|1.480744|1.649714|13.784522|0.057155|0.048150|0.050536|0.046802|0.051537|0.051129|0.049297|0.064903|0.055075|0.061332|0.058956|0.060551|0.077495|0.122272|0.112916|0.095894|0.120916|0.500000|
|1.753657|1.685630|2.453067|0.055282|1.723752|1.872335|1.759070|0.049979|1.899583|2.978593|2.495703|4.293405|3.024723|3.143854|4.564918|4.138893|5.069249|4.085162|0.074947|2.848569|16.372362|5.650674|8.957798|17.715835|8.911883|5.659209|4.963691|6.998587|1.545899|1.467712|1.328514|1.263701|1.310147|1.443726|11.926139|0.053744|0.045819|0.047822|0.042907|0.046830|0.046836|0.044069|0.057371|0.049160|0.052513|0.049725|0.052581|0.061194|0.094679|0.081008|0.074957|0.095894|0.216293|0.500000|
|1.958602|1.869584|2.612645|0.059006|1.749045|1.803500|1.880244|0.051386|2.124470|3.254127|2.705771|4.701513|3.117805|3.706648|4.937362|4.119754|4.647835|3.932499|0.070809|2.937018|17.209340|5.646989|4.961234|5.659324|8.905797|17.714549|8.958617|6.998422|1.662916|1.633726|1.472087|1.363255|1.377719|1.508623|11.919667|0.061110|0.052439|0.051515|0.046968|0.053789|0.047742|0.044728|0.054674|0.046334|0.050106|0.055836|0.061528|0.066172|0.091980|0.077367|0.093368|0.127200|0.107684|0.124199|0.500000|
|2.120330|2.095284|2.995416|0.068101|1.958808|2.025329|2.230850|0.061172|2.632466|4.199715|3.454248|5.619043|4.220848|5.965352|8.376798|7.005660|6.998632|5.825713|0.099094|4.513274|24.436764|8.882519|5.642365|4.963265|5.631296|8.947941|17.704809|4.095337|1.944635|1.901002|1.691459|1.557495|1.578933|1.746671|13.758563|0.066196|0.055967|0.054899|0.052170|0.061227|0.052254|0.050166|0.060986|0.051122|0.057507|0.069908|0.075436|0.088260|0.116312|0.103373|0.147836|0.214912|0.124017|0.107698|0.217021|0.500000|
|1.596157|1.518571|2.136268|0.047550|1.482558|1.554903|1.527531|0.042444|1.659838|2.511610|2.058087|3.613830|2.348468|2.554491|3.567398|3.058288|3.778367|3.182506|0.059449|2.264508|13.540267|3.980749|4.455797|6.274668|8.875127|6.283886|4.460372|17.541236|1.370206|1.332759|1.219067|1.150090|1.171906|1.272533|10.260412|0.048748|0.042726|0.043117|0.038860|0.042759|0.040777|0.038214|0.046966|0.040885|0.043105|0.043852|0.047076|0.051216|0.070624|0.061266|0.064271|0.080165|0.104000|0.168321|0.168907|0.104293|0.500000|
|1.804601|1.688023|2.351595|0.052787|1.619419|1.685679|1.656628|0.045613|1.804970|2.721901|2.270439|4.070008|2.556392|2.766429|3.681635|3.035610|3.613543|3.111884|0.057515|2.289600|13.858259|3.955378|4.196130|5.641908|8.838968|7.087827|4.703599|17.580139|1.475505|1.439686|1.308172|1.224853|1.244293|1.356689|10.853626|0.055842|0.048420|0.048571|0.042847|0.047562|0.044871|0.041384|0.051389|0.044078|0.046232|0.047141|0.051860|0.054638|0.078089|0.064938|0.069548|0.089528|0.096724|0.143200|0.212355|0.111746|0.302098|0.500000|
|1.729522|1.624950|2.298644|0.051567|1.609639|1.706479|1.619004|0.045166|1.740098|2.647268|2.212890|3.946254|2.532479|2.648844|3.611213|3.038844|3.688502|3.142178|0.058385|2.271531|13.665796|3.955975|4.704243|7.095166|8.841272|5.638272|4.196412|17.582445|1.438424|1.386830|1.261597|1.192232|1.222136|1.335641|10.849579|0.053166|0.045939|0.047155|0.041429|0.045254|0.044514|0.041135|0.052216|0.044986|0.046938|0.045409|0.049233|0.053355|0.078662|0.065738|0.065508|0.083245|0.111692|0.212928|0.143028|0.096742|0.302116|0.301453|0.500000|
|4.449881|6.484368|7.757424|0.135260|4.199639|3.348723|6.957581|0.141663|6.897410|6.173389|3.792792|6.892841|2.957063|2.789117|3.256693|2.047465|2.575626|2.773896|0.053492|2.371662|19.407250|1.914901|1.747354|1.627927|1.634587|1.769957|1.927555|1.493665|8.886821|17.744698|9.025909|5.682727|4.977931|5.669490|31.263967|0.113822|0.119083|0.103686|0.178027|0.241944|0.105553|0.119751|0.087177|0.080871|0.093451|0.196298|0.216149|0.111092|0.074381|0.077898|0.086620|0.072655|0.047448|0.042322|0.048543|0.056712|0.038850|0.042289|0.040322|0.500000|
|3.087272|3.931651|4.850456|0.086544|3.087353|2.565466|4.080100|0.096709|3.832167|4.049947|2.588337|4.642149|2.177560|2.093568|2.561494|1.657619|2.134262|2.295057|0.045146|1.902288|15.487380|1.556700|1.440091|1.353445|1.357751|1.454604|1.564407|1.258065|5.610152|8.945719|17.738699|8.902594|5.654924|4.968072|27.412441|0.078157|0.086451|0.077286|0.120725|0.122904|0.080285|0.093163|0.065957|0.065381|0.071905|0.115320|0.109556|0.077769|0.055880|0.058905|0.063719|0.055071|0.039362|0.035547|0.040080|0.045772|0.033093|0.035548|0.034065|0.218592|0.500000|
|2.534978|3.126889|4.178717|0.074289|2.915767|2.495218|3.525475|0.090691|3.097000|3.473884|2.237404|3.967942|1.933301|1.826082|2.292211|1.501061|1.963485|2.120941|0.042272|1.730688|14.148810|1.403573|1.317805|1.236802|1.225289|1.293734|1.387637|1.138806|4.907298|5.655258|8.899354|17.737096|8.950190|5.656915|31.883783|0.064286|0.069124|0.066778|0.097856|0.089484|0.074993|0.092738|0.062402|0.065650|0.071137|0.092634|0.082774|0.068168|0.050011|0.053727|0.054367|0.047681|0.036486|0.032799|0.035354|0.040073|0.030073|0.031915|0.031068|0.124786|0.213827|0.500000|
|2.575903|3.193817|4.684949|0.082171|3.507102|3.080616|4.069033|0.113418|3.299703|3.808223|2.438460|4.280755|2.109121|1.928859|2.438447|1.592767|2.093627|2.277431|0.045525|1.858820|15.334982|1.477381|1.400144|1.304162|1.273732|1.331563|1.434365|1.177512|5.618373|4.978387|5.653588|8.913151|17.758734|8.951388|55.403775|0.065707|0.067405|0.069792|0.098746|0.086675|0.086353|0.118434|0.073830|0.082242|0.090784|0.096753|0.083151|0.074961|0.054561|0.060018|0.056485|0.049679|0.039232|0.034757|0.035967|0.040960|0.031007|0.032740|0.032335|0.108009|0.124115|0.215091|0.500000|
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