Version2.0
2020-02-02T04:55:21Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
01-Oct-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc(cc1)C[C@H]2C(=O)N(C3([NH2+]2)CCN(CC3)S(=O)(=O)c4ccc(cc4)F)Cc5ccc(cc5)F C36014242
RHF
6-31G(d)
(6D,7F)
c1ccc(cc1)C[C@H]2C(=O)N(C3([NH2+]2)CCN(CC3)S(=O)(=O)c4ccc(cc4)F)Cc5ccc(cc5)F
C01[X(C27H28F2N3O3S1)]
186
C1
600
Fc1ccc(cc1)CN1C(=O)[C@@H]([NH2+]C21CCN(CC2)S(=O)(=O)c1ccc(cc1)F)Cc1ccccc1
Fc1ccc(cc1)CN1C(=O)[C@@H]([NH2+]C21CCN(CC2)S(=O)(=O)c1ccc(cc1)F)Cc1ccccc1
Fc1ccc(CN2C(=O)[C@H](Cc3ccccc3)[NH2+]C24CCN(CC4)[S](=O)(=O)c5ccc(F)cc5)cc1
InChIKey=UFLVUNTZRPDEMM-VWLOTQADSA-O
InChI=1S/C27H27F2N3O3S/c28-22-8-6-21(7-9-22)19-32-26(33)25(18-20-4-2-1-3-5-20)30-27(32)14-16-31(17-15-27)36(34,35)24-12-10-23(29)11-13-24/h1-13,25,30H,14-19H2/p+1/t25-/m0/s1
InChI=1/C27H27F2N3O3S/c28-22-8-6-21(7-9-22)19-32-26(33)25(18-20-4-2-1-3-5-20)30-27(32)14-16-31(17-15-27)36(34,35)24-12-10-23(29)11-13-24/h1-13,25,30H,14-19H2/p+1/t25-/m0/s1/fC27H28F2N3O3S/h30H/q+1
c1ccc(cc1)C[C@H]2C(=O)N(C3([NH2+]2)CCN(CC3)S(=O)(=O)c4ccc(cc4)F)Cc5ccc(cc5)F
C01[X(C27H28F2N3O3S1)]
186
C01
600
Fc1ccc(cc1)CN1C(=O)[C@@H]([NH2+]C21CCN(CC2)S(=O)(=O)c1ccc(cc1)F)Cc1ccccc1
Fc1ccc(cc1)CN1C(=O)[C@@H]([NH2][C@@]21CCN(CC2)[S@](=O)(c1ccc(cc1)F)O)Cc1ccccc1
O[S](=O)(N1CCC2(CC1)[NH2][C@@H](Cc3ccccc3)C(=O)N2Cc4ccc(F)cc4)c5ccc(F)cc5
InChIKey=SHWJFNBZYMMUCB-OLUZHXLYSA-N
InChI=1S/C32H28O4/c33-27(21-23-13-5-1-6-14-23)29(25-17-9-3-10-18-25)31(35)32(36)30(26-19-11-4-12-20-26)28(34)22-24-15-7-2-8-16-24/h1-20,29-31,35H,21-22H2/t29-,30-,31+/m1/s1
InChI=1/C32H28O4/c33-27(21-23-13-5-1-6-14-23)29(25-17-9-3-10-18-25)31(35)32(36)30(26-19-11-4-12-20-26)28(34)22-24-15-7-2-8-16-24/h1-20,29-31,35H,21-22H2/t29-,30-,31+/m1/s1
4164.2439975008
-2022.8010971
1-A
21640.4560
134
466
600
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
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12.01264
-5.1454 -0.9827 -1.4908
5.4464
|XX|YY|ZZ|XY|XZ|YZ|
-157.5245 -210.5884 -196.0343 19.6742 18.9822 7.6485
|XX|YY|ZZ|XY|XZ|YZ|
30.5246 -22.5393 -7.9852 19.6742 18.9822 7.6485
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-1.2514 -52.6310 -12.0019 -51.3990 -107.6116 -81.9370 20.3889 -11.2561 -31.6723 9.7100
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-14936.7857 -10747.4089 -1546.8895 213.8724 665.8905 344.4504 217.9162 -43.6936 -21.2694 -4143.7231 -2547.0705 -2042.4882 142.6839 260.3715 -13.9975
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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|
12.7783 14.5378 18.7948 27.3044 31.6756 34.8887 43.9672 51.9245 63.4838 67.5354 85.6937 107.3350 112.6221 125.2098 153.4974 166.0946 179.7728 198.5446 220.7116 233.7105 273.4717 293.7979 302.0368 316.8318 332.7000 345.1697 367.3340 377.8262 382.5230 398.7838 413.3575 425.2212 434.9330 455.7514 458.2807 460.7137 464.7694 467.1783 495.2983 505.2944 532.6252 537.6449 541.5811 554.9343 572.2300 594.1177 601.6636 605.1268 633.2498 666.2070 667.9908 679.1485 689.3790 694.9079 710.1662 714.6237 735.2509 774.5092 775.1847 783.0336 796.1042 815.4221 836.4280 844.7691 859.8306 885.4913 911.3602 917.8756 920.3584 927.8346 932.4412 939.1401 947.8512 954.3698 963.3426 989.0391 1004.0970 1007.8387 1030.9166 1038.7938 1046.6041 1078.3130 1086.6305 1087.9518 1098.3440 1098.9707 1109.3345 1111.5839 1112.5277 1113.2253 1119.0776 1128.8506 1130.2779 1140.6002 1145.8545 1153.0061 1176.6575 1187.4973 1188.3232 1191.7645 1199.5462 1222.5063 1236.0598 1256.2723 1267.4763 1285.7461 1285.8574 1287.9160 1291.5430 1304.7932 1308.5134 1313.8110 1317.6761 1319.8370 1329.0150 1358.3417 1372.5998 1387.8820 1403.5703 1407.8896 1411.0421 1425.5681 1434.1180 1438.2796 1444.0247 1452.5400 1481.0647 1484.8767 1489.0660 1494.8780 1513.3359 1527.0597 1529.1035 1529.4371 1540.8310 1550.1911 1564.2162 1567.8990 1577.0894 1587.2442 1621.3633 1621.7646 1632.6222 1634.4083 1639.7066 1645.2014 1660.2771 1669.9568 1682.9684 1700.9774 1783.0177 1783.2286 1790.5624 1800.9385 1805.4046 1822.0422 1825.6935 2009.6199 3229.6158 3249.0444 3250.5292 3268.8830 3282.4736 3284.4012 3291.8924 3295.5884 3302.8101 3316.8853 3329.4267 3334.0077 3347.5010 3351.2989 3359.4717 3363.2575 3380.2579 3380.5536 3390.6819 3402.6913 3403.0514 3406.8170 3407.4942 3409.5995 3417.8460 3425.0614 3648.2563 3726.0945
7.1153 8.0605 7.5771 6.8261 4.8759 4.1992 4.5491 5.0241 5.6081 5.6573 4.8269 5.3219 5.0872 7.1757 7.7614 6.5833 6.2924 5.6337 5.2622 4.3474 6.2180 5.9209 6.6889 3.2246 3.3680 4.7863 2.9438 3.0796 4.3697 3.5788 2.7960 2.4450 3.8245 2.9498 3.2965 4.3529 3.4450 3.0354 3.7199 3.5747 3.9435 3.7000 4.7847 3.6045 3.1933 5.0466 3.6358 5.3109 5.7374 3.9404 3.6245 6.2391 7.0233 5.6631 5.5807 4.2812 4.3087 4.6455 3.8871 2.2071 5.6658 4.1866 3.6824 1.7179 1.6727 3.0025 5.9451 3.5980 2.8161 2.6486 1.2596 1.2578 1.7495 1.5686 1.2487 2.4612 3.5762 2.2878 2.2808 2.1455 1.4421 1.4102 1.3185 5.3117 1.9607 1.4100 2.8630 1.3488 1.3960 2.5090 2.1118 2.2967 2.1703 2.4018 1.3697 2.5441 3.0232 2.6149 2.4326 1.8295 1.6016 2.1906 2.3527 4.6865 2.0496 1.2889 1.4347 1.9180 2.1752 1.1927 4.6811 2.3893 2.2617 2.6106 1.6680 1.3899 1.6005 1.2426 4.1009 1.3506 3.9094 1.5607 1.5143 2.2456 2.1997 1.3773 1.3947 1.3902 1.3551 1.6083 1.4277 1.2735 1.4706 1.5924 1.5039 1.3553 2.9485 2.0355 1.5666 2.1476 2.0330 1.0957 1.1049 1.0977 1.1049 1.0815 1.0886 2.1564 2.5476 2.7170 5.1367 6.7895 6.5322 5.4246 5.0186 5.5653 1.0852 12.0213 1.0636 1.0638 1.0610 1.0740 1.0642 1.0857 1.0792 1.1000 1.1045 1.0903 1.1077 1.1046 1.0906 1.0908 1.0914 1.0990 1.0907 1.0905 1.0950 1.0910 1.0989 1.0961 1.0955 1.0921 1.0973 1.0960 1.0603 1.0919
0.0007 0.0010 0.0016 0.0030 0.0029 0.0030 0.0052 0.0080 0.0133 0.0152 0.0209 0.0361 0.0380 0.0663 0.1077 0.1070 0.1198 0.1308 0.1510 0.1399 0.2740 0.3011 0.3595 0.1907 0.2196 0.3360 0.2340 0.2590 0.3767 0.3353 0.2815 0.2605 0.4263 0.3610 0.4079 0.5444 0.4384 0.3903 0.5377 0.5378 0.6591 0.6302 0.8269 0.6540 0.6161 1.0495 0.7755 1.1458 1.3556 1.0304 0.9529 1.6955 1.9666 1.6112 1.6583 1.2882 1.3724 1.6419 1.3762 0.7973 2.1157 1.6401 1.5179 0.7223 0.7286 1.3871 2.9093 1.7860 1.4055 1.3434 0.6452 0.6536 0.9261 0.8418 0.6828 1.4185 2.1243 1.3691 1.4282 1.3640 0.9307 0.9661 0.9172 3.7043 1.3936 1.0033 2.0758 0.9819 1.0180 1.8320 1.5582 1.7244 1.6336 1.8410 1.0595 1.9928 2.4661 2.1726 2.0239 1.5310 1.3578 1.9289 2.1178 4.3578 1.9400 1.2554 1.3976 1.8745 2.1378 1.1964 4.7223 2.4299 2.3137 2.6794 1.7359 1.5109 1.7766 1.4102 4.7599 1.5773 4.5860 1.8687 1.8350 2.7370 2.7024 1.7122 1.8025 1.8060 1.7703 2.1176 1.9265 1.7497 2.0259 2.1947 2.1037 1.9189 4.2506 2.9482 2.2957 3.1878 3.1488 1.6979 1.7351 1.7276 1.7503 1.7246 1.7680 3.5431 4.2514 4.6316 9.6216 12.7205 12.3392 10.3662 9.6379 10.8857 2.1312 28.6042 6.5364 6.6163 6.6051 6.7619 6.7561 6.9005 6.8903 7.0388 7.0989 7.0675 7.2347 7.2344 7.2002 7.2182 7.2574 7.3243 7.3426 7.3429 7.4169 7.4426 7.4978 7.4954 7.4942 7.4800 7.5526 7.5752 8.3147 8.9321
0.5144 0.8508 0.4587 0.7912 0.1573 0.6274 0.4921 0.2156 2.3203 5.1321 7.1673 1.5191 1.0835 2.9101 0.6802 1.1174 12.9056 3.5722 0.4261 10.8423 3.9280 2.9091 1.0040 2.9909 13.6686 0.9680 2.4155 9.4723 1.5415 0.9459 8.1805 3.8836 4.2853 0.2619 2.3424 7.3354 1.5588 0.5631 3.3153 4.2474 8.9477 29.5264 2.3029 14.1345 2.2805 9.5466 20.2003 104.5304 33.0030 5.9815 14.2644 0.1185 2.2022 2.1073 37.3915 11.5279 9.9806 75.7541 0.1574 20.4367 184.4289 43.6525 24.1980 60.5111 4.2520 4.5904 33.8694 9.7874 2.1837 27.0181 1.7963 0.0711 30.1287 64.2335 0.9161 113.0762 7.2022 77.4429 10.4104 44.1198 5.5109 0.6683 0.9976 2.5255 1.4505 0.2046 4.2351 0.1601 0.8523 5.4566 54.7153 9.3615 66.5132 17.6808 0.2238 3.0944 17.9711 29.9917 12.6498 9.9800 5.0371 0.0289 16.0773 246.4500 12.6512 35.8479 4.3415 44.9954 33.9014 0.5141 12.3523 1.1410 28.5138 29.9850 60.5553 8.7822 7.0597 38.7806 168.9446 18.3291 127.9266 145.8582 81.0084 129.8165 68.0253 67.8981 30.7685 8.1445 23.8938 41.2841 21.7469 5.7640 46.0790 51.8586 38.9157 144.3209 26.0220 221.5754 7.5678 17.6086 12.8385 6.0129 6.5623 4.0971 18.5845 7.4496 10.8877 13.4408 87.0516 126.3492 6.1646 17.7692 5.1565 169.2019 1.0068 63.4322 43.4096 469.8252 14.0419 7.7883 5.9811 11.0544 9.4371 18.0680 17.8275 13.1416 6.9201 1.4863 11.8946 7.9121 14.0957 7.9952 15.1430 1.5764 0.8540 7.1842 12.9138 0.5322 9.1930 1.5043 1.2075 0.2176 0.2511 1.1853 126.8157 90.5213
0.7658 2.2338 0.6402 2.5095 3.8423 6.5217 6.0207 5.3832 1.4410 3.3275 1.1014 1.0637 0.7461 0.8816 0.2038 2.1709 1.0284 0.8033 1.2813 1.4976 1.0577 3.9377 2.5095 2.4595 1.6606 0.5473 0.5060 4.1910 1.2880 4.4160 1.4254 0.6662 0.6261 0.0821 0.4349 0.6776 0.1128 0.0265 1.1270 1.8262 0.7349 2.3015 2.0970 1.4956 1.5968 1.2398 1.3514 1.2058 2.8894 1.0922 4.5801 4.4577 6.8148 8.7614 5.0363 10.0816 3.5387 2.3593 2.0306 0.8969 6.5334 1.7989 0.7067 2.9905 2.6849 4.3079 28.5572 17.6138 3.5845 14.4766 1.6467 2.6061 3.7569 1.5140 2.1932 3.9708 0.7316 2.3799 0.5843 0.9482 1.6252 1.0395 0.2390 23.8510 2.5686 0.6578 0.2069 0.0693 0.3575 0.5203 8.8196 12.6964 6.7838 6.8435 0.3781 9.4965 1.4515 2.6497 2.7719 0.9017 1.3480 5.8721 2.4248 22.0735 2.4479 4.4000 3.7317 2.4335 1.6132 4.1517 1.5596 9.7687 6.7018 4.5057 11.8470 3.6850 4.2538 9.8229 6.5117 4.6420 4.3775 2.5270 6.8350 2.2011 0.6513 1.1189 3.5391 1.5725 8.3659 2.6112 1.7888 2.4384 9.3038 9.4073 4.1456 1.9606 0.6383 0.8743 7.5038 1.3105 0.9102 7.7324 13.1989 4.7427 5.7623 8.7586 14.0125 0.7394 1.1963 0.8807 13.2916 4.9299 8.4542 43.7018 27.6624 21.7404 7.1957 12.9122 47.6711 65.0583 86.5751 35.4954 42.9100 37.9509 186.4172 39.1595 38.7883 33.9354 36.8012 46.3678 45.0818 47.8447 62.9446 37.7167 82.8326 38.1889 64.0015 30.4580 242.0465 111.0541 125.5010 82.7536 116.0387 87.0340 84.1032 23.6632
0.7422 0.7492 0.7399 0.7218 0.7249 0.7464 0.7471 0.7498 0.7458 0.7315 0.5948 0.7425 0.4282 0.4030 0.4818 0.5424 0.3645 0.3785 0.5814 0.7474 0.7483 0.3603 0.4031 0.7314 0.7386 0.7450 0.3910 0.6153 0.7051 0.5504 0.2900 0.7493 0.7072 0.5906 0.7466 0.2413 0.0663 0.7382 0.0701 0.5414 0.6324 0.5339 0.7128 0.2820 0.4184 0.5517 0.2193 0.1506 0.2594 0.5747 0.7376 0.7496 0.6856 0.5521 0.0791 0.0137 0.0694 0.3250 0.1329 0.6625 0.1538 0.1911 0.7372 0.1659 0.7334 0.1927 0.0437 0.1185 0.1263 0.2521 0.6840 0.5266 0.0652 0.7487 0.6646 0.7310 0.6636 0.4573 0.1552 0.4790 0.0617 0.7366 0.6234 0.0775 0.6340 0.2859 0.3371 0.4216 0.5964 0.2031 0.2395 0.1367 0.6334 0.5413 0.4480 0.7419 0.7487 0.2968 0.5036 0.7330 0.7074 0.2830 0.4086 0.0881 0.2114 0.7398 0.6894 0.5366 0.6172 0.7496 0.4330 0.0994 0.3807 0.3672 0.3385 0.7091 0.7261 0.7150 0.0889 0.7500 0.0953 0.7361 0.3852 0.7426 0.7434 0.6745 0.3173 0.5811 0.6626 0.3071 0.4503 0.3778 0.6751 0.7219 0.2374 0.6553 0.7015 0.7200 0.2941 0.5149 0.6990 0.6474 0.6985 0.6659 0.7261 0.7384 0.7064 0.7488 0.5906 0.6410 0.6803 0.7269 0.7421 0.5843 0.6285 0.5832 0.4905 0.3592 0.1386 0.0455 0.1074 0.7500 0.2579 0.3460 0.1325 0.2673 0.4286 0.1992 0.7479 0.7105 0.4511 0.4128 0.3778 0.5051 0.5856 0.5813 0.7201 0.7421 0.1210 0.2291 0.2371 0.4813 0.1943 0.1452 0.1388 0.7488
0.8520 0.8566 0.8505 0.8384 0.8405 0.8548 0.8553 0.8570 0.8544 0.8449 0.7459 0.8522 0.5996 0.5745 0.6503 0.7033 0.5342 0.5491 0.7353 0.8554 0.8560 0.5297 0.5746 0.8449 0.8497 0.8539 0.5622 0.7618 0.8270 0.7100 0.4496 0.8567 0.8285 0.7426 0.8549 0.3888 0.1244 0.8494 0.1310 0.7025 0.7748 0.6961 0.8323 0.4400 0.5900 0.7111 0.3597 0.2618 0.4120 0.7299 0.8490 0.8569 0.8135 0.7114 0.1467 0.0271 0.1298 0.4906 0.2346 0.7970 0.2666 0.3209 0.8487 0.2845 0.8462 0.3231 0.0838 0.2120 0.2243 0.4027 0.8123 0.6899 0.1224 0.8563 0.7985 0.8446 0.7978 0.6276 0.2686 0.6478 0.1162 0.8483 0.7680 0.1439 0.7760 0.4447 0.5042 0.5931 0.7472 0.3376 0.3864 0.2405 0.7755 0.7024 0.6188 0.8518 0.8563 0.4578 0.6698 0.8459 0.8286 0.4411 0.5801 0.1620 0.3490 0.8504 0.8162 0.6984 0.7633 0.8569 0.6044 0.1809 0.5515 0.5372 0.5058 0.8298 0.8413 0.8338 0.1632 0.8571 0.1740 0.8480 0.5562 0.8523 0.8528 0.8056 0.4818 0.7351 0.7971 0.4699 0.6210 0.5484 0.8061 0.8385 0.3837 0.7918 0.8246 0.8372 0.4545 0.6798 0.8228 0.7860 0.8225 0.7995 0.8413 0.8495 0.8280 0.8564 0.7426 0.7813 0.8097 0.8418 0.8519 0.7376 0.7719 0.7367 0.6582 0.5286 0.2435 0.0870 0.1940 0.8571 0.4100 0.5141 0.2339 0.4218 0.6001 0.3322 0.8558 0.8307 0.6217 0.5844 0.5485 0.6712 0.7387 0.7352 0.8373 0.8520 0.2159 0.3728 0.3834 0.6498 0.3254 0.2536 0.2437 0.8563
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
6 6 6 6 6 6 6 6 1 6 8 7 6 7 1 1 6 6 7 6 6 16 8 8 6 6 6 6 6 6 9 6 6 6 6 6 6 6 9 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 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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
17662.2768 24968.1844 38548.6151
0.99953 0.03003 0.00568 -0.03007 0.99952 0.00742 -0.00546 -0.00758 0.99996
1
0.00490 0.00347 0.00225
0.10218 0.07228 0.04682
18.39 20.92 27.04 39.29 45.57 50.20 63.26 74.71 91.34 97.17 123.29 154.43 162.04 180.15 220.85 238.97 258.65 285.66 317.55 336.26 393.46 422.71 434.56 455.85 478.68 496.62 528.51 543.61 550.37 573.76 594.73 611.80 625.77 655.72 659.36 662.86 668.70 672.17 712.62 727.01 766.33 773.55 779.21 798.43 823.31 854.80 865.66 870.64 911.11 958.52 961.09 977.14 991.86 999.82 1021.77 1028.18 1057.86 1114.35 1115.32 1126.61 1145.42 1173.21 1203.43 1215.43 1237.10 1274.02 1311.24 1320.62 1324.19 1334.95 1341.57 1351.21 1363.75 1373.13 1386.04 1423.01 1444.67 1450.06 1483.26 1494.59 1505.83 1551.45 1563.42 1565.32 1580.27 1581.17 1596.08 1599.32 1600.68 1601.68 1610.10 1624.16 1626.22 1641.07 1648.63 1658.92 1692.95 1708.54 1709.73 1714.68 1725.88 1758.91 1778.41 1807.50 1823.62 1849.90 1850.06 1853.02 1858.24 1877.31 1882.66 1890.28 1895.84 1898.95 1912.16 1954.35 1974.86 1996.85 2019.42 2025.64 2030.17 2051.07 2063.38 2069.36 2077.63 2089.88 2130.92 2136.41 2142.43 2150.80 2177.35 2197.10 2200.04 2200.52 2216.91 2230.38 2250.56 2255.86 2269.08 2283.69 2332.78 2333.36 2348.98 2351.55 2359.17 2367.08 2388.77 2402.70 2421.42 2447.33 2565.36 2565.67 2576.22 2591.15 2597.57 2621.51 2626.77 2891.39 4646.70 4674.65 4676.79 4703.19 4722.75 4725.52 4736.30 4741.62 4752.01 4772.26 4790.30 4796.89 4816.31 4821.77 4833.53 4838.98 4863.44 4863.86 4878.43 4895.71 4896.23 4901.65 4902.62 4905.65 4917.52 4927.90 5249.03 5361.02
0.559512
0.588228
0.589172
0.494647
-2022.241585
-2022.212870
-2022.211925
-2022.306450
3.170384D-04
MUNgauss
RevisionA2.0
retrievium
02-Feb-2020
DUDE c1ccc(cc1)C[C@H]2C(=O)N(C3([NH2+]2)CCN(CC3)S(=O)(=O)c4ccc(cc4)F)Cc5ccc(cc5)F C36014242
RHF
6-31G(d)
(6D,10F)
C1
512.181945
|X|Y|Z|
90.894710 109.903155 36.054281
71.148957
31
|36.858105|
|13.779448|36.858105|
|7.936538|13.711021|36.858105|
|6.831980|7.889543|13.705025|36.858105|
|7.928679|6.873816|7.947329|13.671941|36.858105|
|13.716364|7.945595|6.885033|7.904437|13.777715|36.858105|
|4.427100|5.007044|7.548535|12.573597|7.541230|5.013813|36.858105|
|3.765503|4.082220|5.456503|7.534949|5.939877|4.278593|12.403290|36.858105|
|3.773217|3.848631|4.809297|6.799488|6.384845|4.532290|8.836359|17.647201|0.500000|
|2.913515|3.152937|3.993906|4.888521|4.102835|3.208845|7.417597|12.566047|0.248506|36.858105|
|2.626789|2.784879|3.430720|4.196198|3.697027|2.924672|6.124928|7.981526|0.195440|16.026800|73.516695|
|2.683296|2.954711|3.659009|4.117252|3.455332|2.846376|5.508705|8.121803|0.172894|14.023791|14.830502|53.358707|
|2.999128|3.403828|4.248137|4.506855|3.665004|3.082843|5.518150|7.701696|0.161942|8.049781|9.649069|17.804691|36.858105|
|3.784712|4.242842|5.497010|6.346418|5.043592|4.026776|7.504877|12.688130|0.252004|8.139262|9.710320|11.361899|12.427538|53.358707|
|4.474297|5.290663|7.113920|7.454785|5.558332|4.551803|7.441742|9.084511|0.197471|5.991896|7.887719|8.250230|8.940955|25.621831|0.500000|
|3.621335|3.870347|4.652401|5.339794|4.725404|3.914313|5.785162|9.212497|0.242351|6.670838|8.616811|9.410440|9.137027|25.714694|0.328025|0.500000|
|2.675370|2.958169|3.440024|3.535503|3.073925|2.716537|3.938675|5.151982|0.125309|5.275513|7.209760|10.241154|12.368180|10.527472|0.179842|0.219917|36.858105|
|2.300151|2.558777|2.906301|2.885464|2.524786|2.287458|3.171245|3.793646|0.093380|4.041360|5.926877|7.550912|7.354721|6.755587|0.126930|0.134971|12.408217|36.858105|
|2.358141|2.699373|3.074009|2.925897|2.501145|2.287140|3.170017|3.554066|0.085673|3.680783|5.465115|6.518180|6.444552|6.193708|0.124817|0.116721|7.638522|13.059804|53.358707|
|2.487177|2.907082|3.451075|3.283740|2.706664|2.420199|3.712107|4.031088|0.093029|4.288622|6.301189|7.661564|7.389744|6.731286|0.135306|0.117922|6.514187|7.868130|17.777366|36.858105|
|3.022110|3.611688|4.594806|4.438162|3.451805|2.973569|5.248636|5.804320|0.123855|5.813159|7.858996|10.297204|12.327454|10.426884|0.210385|0.160902|7.433280|6.509835|10.473386|12.417748|36.858105|
|2.463848|2.846271|3.108985|2.832458|2.452316|2.317281|2.890072|3.118417|0.077089|3.029189|4.576092|4.944006|4.814812|5.440308|0.117858|0.105253|5.615551|7.139598|15.578552|7.159373|5.708357|388.023441|
|2.478408|2.933176|3.194245|2.814362|2.403347|2.286305|2.845550|2.918382|0.071584|2.821008|4.332645|4.449926|4.149758|4.856132|0.107802|0.091151|4.284796|5.016594|10.525943|6.824244|5.416069|94.807961|73.516695|
|2.804095|3.219016|3.455048|3.136709|2.746574|2.623443|3.092403|3.400354|0.085396|3.144524|4.682270|5.016215|5.077887|6.257092|0.140656|0.125789|6.224801|6.485209|10.259334|5.548558|5.429885|94.133458|13.700328|73.516695|
|2.045356|2.286246|2.428233|2.262097|2.026199|1.941539|2.304952|2.492977|0.063533|2.476234|3.859856|3.975252|3.559670|4.142700|0.086988|0.083230|4.300113|5.726495|9.623929|4.783979|3.863967|77.112492|12.902445|13.054672|36.858105|
|1.827601|2.036437|2.166254|2.028204|1.820047|1.741110|2.089720|2.228070|0.056793|2.259631|3.588767|3.600920|3.084159|3.571273|0.074186|0.070960|3.544726|4.706257|7.954154|4.376974|3.408040|49.788746|10.944421|8.751597|13.683506|36.858105|
|1.633799|1.792484|1.883028|1.779067|1.622345|1.563405|1.824931|1.943405|0.050277|1.975391|3.185049|3.095690|2.574393|3.055053|0.063056|0.061537|2.950249|3.743584|5.733408|3.361367|2.752907|33.839391|7.672139|6.793347|7.962247|13.831980|36.858105|
|1.606316|1.741573|1.808554|1.716550|1.585486|1.539741|1.743044|1.869413|0.048973|1.880971|3.035097|2.921512|2.429693|2.947990|0.060851|0.060439|2.841369|3.485923|5.020933|2.942870|2.518809|30.229660|6.588394|6.617201|6.990648|8.022919|13.755471|36.858105|
|1.743676|1.884897|1.946791|1.845877|1.711457|1.668839|1.856328|2.010579|0.052920|1.993414|3.183958|3.098143|2.629560|3.231410|0.067047|0.067188|3.167947|3.814014|5.329075|3.041003|2.674066|33.778215|6.905989|7.917923|7.960500|6.831252|7.854795|13.819065|36.858105|
|1.986604|2.176595|2.266735|2.130448|1.949821|1.891454|2.138879|2.332789|0.060729|2.288483|3.589643|3.607988|3.183864|3.865944|0.081015|0.080116|3.947020|4.855814|6.981642|3.736879|3.265956|49.734319|9.024605|11.698268|13.738701|7.869439|6.830791|8.022022|13.764286|36.858105|
|1.452318|1.559222|1.609102|1.536423|1.432910|1.397297|1.558207|1.663720|0.043952|1.678437|2.740251|2.572975|2.095597|2.578460|0.053022|0.053055|2.409857|2.863966|4.032289|2.463783|2.151527|23.364649|5.277076|5.293465|4.713257|5.337568|8.204584|14.467624|8.210683|5.331571|97.533100|
|2.227088|2.425955|2.894093|3.157666|2.746662|2.338565|3.998970|5.087772|0.120941|7.794457|12.002875|17.625312|7.320879|6.968590|0.116121|0.129401|5.939624|5.324531|6.160680|5.217697|5.669615|23.609751|5.342882|5.701528|2.817179|2.641527|2.299666|2.148353|2.230923|2.540885|4.290731|36.858105|
|2.014572|2.145847|2.477817|2.696902|2.444483|2.125150|3.239105|4.124155|0.106182|5.596290|9.218671|10.306464|5.503623|5.801034|0.098170|0.117358|5.502871|5.056906|5.406697|4.092899|4.217802|21.486600|4.734944|5.282765|2.706162|2.536455|2.264565|2.156860|2.249447|2.516932|4.351636|12.559787|36.858105|
|2.014758|2.099902|2.398956|2.672479|2.498524|2.166808|3.175192|4.134237|0.113441|5.427326|9.394345|8.506817|4.700279|5.580105|0.093806|0.118498|4.733539|4.069788|4.437772|3.304727|3.554099|18.772913|4.155996|4.784304|2.388687|2.217856|2.012908|1.955623|2.062314|2.285684|3.992300|7.516185|13.674470|36.858105|
|1.810352|1.864425|2.081043|2.286766|2.185586|1.939268|2.616812|3.263757|0.091926|3.930765|6.914098|5.922807|3.640807|4.483282|0.078270|0.097353|3.886573|3.510618|3.855212|2.778375|2.897206|16.838909|3.721367|4.304170|2.220970|2.075942|1.924469|1.896554|1.998522|2.170624|3.923454|5.002652|7.890005|13.790242|36.858105|
|1.656438|1.716634|1.898694|2.040651|1.938807|1.746698|2.299873|2.778137|0.076670|3.273253|5.690569|5.085011|3.274943|3.921938|0.070172|0.084112|3.626044|3.527034|3.861452|2.718433|2.712072|16.804187|3.696942|4.210139|2.286547|2.169070|2.037081|2.009155|2.094408|2.239400|4.181989|4.451303|6.892907|8.010694|13.788992|36.858105|
|1.650254|1.734438|1.928430|2.042337|1.905754|1.718464|2.312502|2.759536|0.073942|3.288510|5.622026|5.357290|3.485740|3.970809|0.071524|0.083184|3.904668|4.076082|4.417528|3.086819|2.953909|18.557918|4.065279|4.512136|2.547521|2.453260|2.291041|2.222315|2.283334|2.444787|4.589706|5.008223|7.879080|6.867905|7.904033|13.847338|36.858105|
|1.803470|1.922045|2.176771|2.307652|2.106818|1.874129|2.677065|3.237612|0.084083|4.039277|6.754358|7.070394|4.392735|4.686713|0.082986|0.095539|4.779383|5.041016|5.367245|3.866504|3.666514|21.260680|4.654209|5.080231|2.809905|2.695844|2.442574|2.317467|2.379197|2.612906|4.697301|7.562752|13.728472|7.968461|6.882303|8.022971|13.735967|36.858105|
|1.515496|1.557346|1.698152|1.814064|1.746586|1.594897|2.005531|2.369285|0.066212|2.696641|4.728468|4.059940|2.703743|3.336670|0.060908|0.071945|2.996766|2.950311|3.319518|2.316773|2.300998|14.924714|3.306254|3.756046|2.075649|1.981857|1.897619|1.896413|1.972286|2.067781|4.010809|3.400564|4.662195|5.319658|8.179734|14.405808|8.185201|5.318495|97.533100|
|17.732530|8.923687|5.643975|4.931856|5.644044|8.903847|3.542653|3.125286|0.087654|2.511438|4.074943|3.197668|2.611951|4.333439|0.102269|0.086282|2.395262|2.098072|2.930541|2.237318|2.638430|16.237111|4.094752|4.611150|1.933393|1.733490|1.563677|1.546924|1.680020|1.897188|3.165038|1.991327|1.826015|1.829218|1.665358|1.535814|1.528695|1.654865|3.189329|0.500000|
|8.918056|17.729895|8.914597|5.629075|4.953485|5.646070|4.088415|3.457375|0.089842|2.796249|4.419094|3.665995|3.126016|5.027540|0.126161|0.094285|2.783401|2.479559|3.638643|2.855551|3.425963|20.671111|5.470482|5.795054|2.339845|2.089088|1.837382|1.781715|1.924531|2.221459|3.585706|2.260256|2.008417|1.946015|1.741859|1.623632|1.652803|1.826536|3.329367|0.214799|0.500000|
|5.652230|8.928969|17.683349|8.886216|5.640076|4.956403|6.983708|5.172871|0.120482|4.035855|6.113328|5.218491|4.548765|7.366970|0.193086|0.122846|3.596968|3.118195|4.665090|4.002591|5.435153|24.577687|6.540786|6.610785|2.624662|2.353898|2.017662|1.910856|2.040856|2.393060|3.799097|3.054804|2.557323|2.415456|2.082863|1.920134|1.979776|2.262082|3.844709|0.124294|0.216119|0.500000|
|5.645123|4.950494|5.642058|8.878642|17.688933|8.944408|6.982580|5.994616|0.198430|4.252297|7.063850|4.700129|3.493894|6.421263|0.134075|0.126467|2.951111|2.418935|3.199487|2.533993|3.182009|16.093446|3.903400|4.460881|1.901980|1.719745|1.544037|1.512403|1.627538|1.838467|3.091949|2.770954|2.497140|2.611183|2.285672|1.999083|1.939361|2.130979|4.055473|0.124244|0.107501|0.123820|0.500000|
|8.905015|5.650431|4.959179|5.633928|8.938085|17.728192|4.091229|3.670579|0.111348|2.864118|4.740077|3.470141|2.710492|4.688002|0.104351|0.095696|2.447116|2.080289|2.801889|2.151763|2.580879|14.824476|3.634941|4.179336|1.783748|1.607324|1.457982|1.445014|1.565409|1.755657|2.971801|2.136879|1.977418|2.042023|1.853246|1.668836|1.627726|1.754198|3.459753|0.214731|0.124131|0.107602|0.216330|0.500000|
|3.952848|4.226291|5.731739|8.811572|6.898166|4.642835|17.586182|9.038143|0.219468|6.791968|11.608305|6.547795|4.453184|7.564220|0.147401|0.129765|3.353499|2.775765|3.740364|3.182063|4.200871|17.782615|4.392333|4.691793|2.053818|1.888157|1.669742|1.597828|1.689729|1.918514|3.244193|3.722815|3.070022|3.074340|2.552267|2.227364|2.216086|2.537972|4.395859|0.090075|0.097729|0.146959|0.201888|0.109930|0.500000|
|3.973034|4.749515|7.247643|8.866390|5.598311|4.187007|17.581550|8.803559|0.173586|6.925892|10.239941|7.661163|5.719129|9.104510|0.189675|0.140066|3.954082|3.304437|4.669610|4.240489|6.180724|21.916129|5.541953|5.674067|2.417154|2.212829|1.912805|1.802571|1.901942|2.197898|3.610364|4.186148|3.256225|3.068607|2.523593|2.259293|2.319291|2.726138|4.418786|0.090457|0.113037|0.221145|0.141222|0.096353|0.304523|0.500000|
|2.912130|3.221401|3.658840|3.664361|3.221806|2.911695|3.842872|4.857187|0.121723|4.509726|6.305178|7.718477|8.936293|10.461030|0.199468|0.236266|17.600179|8.997341|9.268387|5.591624|6.504562|43.312872|7.985688|14.325069|4.532978|3.562401|2.968827|2.922122|3.366951|4.326315|5.541893|4.497515|4.244730|3.891273|3.349252|3.135468|3.287976|3.804744|6.046560|0.072637|0.084545|0.104629|0.084303|0.072584|0.089854|0.105221|0.500000|
|2.496151|2.681894|3.073025|3.261250|2.937154|2.591049|3.658894|4.942803|0.127231|5.285081|7.421468|9.951378|8.843727|9.122443|0.149608|0.211743|17.582303|8.815368|7.595798|4.943107|5.487422|31.014227|6.163919|8.537370|3.671545|3.117796|2.693683|2.641759|2.936743|3.516503|5.144617|6.142344|6.539230|5.937773|4.836019|4.382099|4.564918|5.476302|7.929518|0.062475|0.069541|0.086999|0.080433|0.065956|0.089336|0.099067|0.300876|0.500000|
|2.169423|2.379242|2.628525|2.595700|2.326571|2.148730|2.772043|3.269649|0.083203|3.392895|5.114123|5.934813|5.452352|5.705524|0.109850|0.119373|8.887365|17.631145|12.405850|5.679187|4.887299|49.087973|8.279172|11.733438|6.579075|5.111056|4.165457|4.038220|4.605838|6.007602|7.323145|4.240404|4.323035|3.672776|3.339257|3.442273|3.929331|4.509643|6.667411|0.055689|0.064562|0.077118|0.062047|0.054869|0.068257|0.078901|0.223899|0.209848|0.500000|
|2.099286|2.313939|2.633807|2.659186|2.343094|2.109997|2.991650|3.570644|0.088336|4.039799|6.090219|7.711996|6.425163|5.927738|0.108801|0.117601|8.757489|17.634026|12.613135|7.122167|5.689007|38.342657|7.503214|8.479488|4.767966|4.304956|3.550879|3.258920|3.423399|4.088122|6.170652|6.240835|6.159278|4.548632|3.893108|4.039298|4.989641|6.661763|7.385395|0.053314|0.062107|0.078356|0.063256|0.053701|0.074374|0.087063|0.175032|0.215668|0.305440|0.500000|
|2.446664|2.900409|3.396811|3.123899|2.572917|2.336794|3.434463|3.523482|0.082486|3.640589|5.530193|6.017541|5.454509|5.651115|0.118673|0.099869|4.869064|5.689891|12.450132|17.691530|8.876935|49.189019|14.592063|9.086766|4.679713|4.471729|3.399153|2.912746|2.953624|3.583861|5.499940|4.152927|3.358715|2.799079|2.406583|2.367980|2.662435|3.227677|4.630939|0.061576|0.080965|0.112306|0.066272|0.057655|0.082581|0.110851|0.124871|0.108211|0.127260|0.145709|0.500000|
|2.247731|2.574046|3.038693|2.982336|2.500321|2.222729|3.465576|3.803415|0.088699|4.338837|6.566201|7.954418|6.547855|5.966640|0.114873|0.106502|5.797814|7.190449|12.619348|17.612986|8.735512|38.312459|9.125495|7.744250|4.158658|4.021562|3.200003|2.787456|2.818233|3.336117|5.340479|6.163074|4.646398|3.564146|2.965149|2.937270|3.434323|4.482459|5.554752|0.056415|0.069719|0.095864|0.066269|0.055501|0.085081|0.109531|0.131669|0.132035|0.145845|0.216449|0.304171|0.500000|
|3.024316|3.632843|4.785722|4.715005|3.560853|3.004007|6.008710|6.029220|0.125047|6.275419|8.715528|9.978305|8.799476|9.051059|0.181221|0.138961|5.476417|4.909098|7.619807|8.831113|17.581151|31.530683|8.004062|7.472277|3.232776|2.962116|2.450661|2.238480|2.339273|2.774397|4.376089|5.627895|4.002132|3.406794|2.761072|2.563086|2.771788|3.432394|4.910099|0.072790|0.094805|0.162037|0.091596|0.072128|0.134089|0.221293|0.135082|0.124390|0.107955|0.128599|0.211954|0.212646|0.500000|
|3.433474|4.278254|5.465627|4.854588|3.704595|3.262776|5.209779|5.405729|0.119029|4.834550|6.739167|7.689371|8.827391|10.187431|0.247142|0.160186|6.491740|5.646999|9.437149|8.987880|17.555991|44.824881|11.063113|11.435713|4.008403|3.432401|2.761154|2.550980|2.749040|3.413760|4.880985|4.349059|3.492160|3.076609|2.586029|2.427658|2.600435|3.105778|4.729460|0.082745|0.114409|0.187607|0.091631|0.077359|0.113117|0.166734|0.182750|0.134636|0.126871|0.130904|0.221512|0.174335|0.302062|0.500000|
|1.829483|2.056713|2.211421|2.064174|1.833038|1.742200|2.148793|2.264456|0.057118|2.320100|3.696461|3.703924|3.141986|3.585157|0.074437|0.069947|3.464987|4.585513|8.307009|4.877208|3.610728|47.442488|11.924714|8.034778|8.879877|17.748117|8.949367|5.681144|4.932821|5.617601|9.642807|2.744703|2.574192|2.220695|2.054873|2.139102|2.438238|2.727931|4.365175|0.047982|0.058673|0.067673|0.048067|0.044493|0.053981|0.064137|0.094440|0.084005|0.128981|0.120121|0.145501|0.125952|0.088382|0.099582|0.500000|
|1.517929|1.660920|1.744739|1.653579|1.511163|1.455786|1.702997|1.799348|0.046614|1.842955|3.003760|2.864671|2.333989|2.779555|0.057172|0.055736|2.611097|3.250482|4.949687|3.049847|2.505598|27.838046|6.647805|5.683345|5.637895|8.877705|17.755150|8.940739|5.627924|4.933628|16.783706|2.156118|2.122428|1.887003|1.811248|1.926609|2.172586|2.304530|4.061695|0.040429|0.047303|0.051958|0.040090|0.037819|0.043624|0.049733|0.072037|0.066978|0.097556|0.088258|0.086798|0.082535|0.063156|0.069196|0.213328|0.500000|
|1.681705|1.795848|1.836730|1.751110|1.643786|1.614115|1.748947|1.896026|0.050482|1.869393|3.003000|2.869034|2.408078|3.023355|0.062649|0.063616|2.888725|3.333459|4.509529|2.655451|2.404318|27.794242|5.814788|6.916066|5.639688|4.933826|5.624736|8.959081|17.755414|8.857720|16.771033|2.059681|2.101229|1.960285|1.923476|2.014033|2.161383|2.213598|4.324924|0.045304|0.050830|0.052886|0.043578|0.042367|0.044455|0.049318|0.086002|0.076009|0.111003|0.083931|0.071357|0.068867|0.058988|0.068794|0.107242|0.124443|0.500000|
|2.144481|2.336133|2.412801|2.267942|2.089852|2.039223|2.246488|2.470997|0.064841|2.376238|3.698189|3.717584|3.336366|4.170661|0.088174|0.088106|4.221561|4.837779|6.623595|3.620885|3.330168|47.403676|8.467256|13.699507|8.915488|5.620590|4.933898|5.680715|8.914004|17.763807|9.629578|2.554915|2.538133|2.344980|2.225211|2.261967|2.422987|2.581093|4.699422|0.056937|0.065981|0.069873|0.054550|0.052580|0.055645|0.063324|0.135999|0.104606|0.166810|0.109918|0.094970|0.088699|0.077985|0.098584|0.123856|0.107260|0.212547|0.500000|
|2.154354|2.333065|2.787693|3.084617|2.697597|2.281035|3.995819|4.840559|0.116502|7.742782|14.242775|12.696139|5.646055|6.049338|0.103452|0.111603|4.521428|4.120702|5.063415|4.376018|4.800082|20.384381|4.764249|4.924810|2.462872|2.345778|2.068321|1.931921|1.989045|2.233641|3.903667|17.638087|8.889473|6.587804|4.570002|4.019369|4.375114|6.056287|7.100889|0.053510|0.060197|0.081459|0.076587|0.058138|0.107846|0.116980|0.101753|0.128978|0.095147|0.129828|0.102384|0.142382|0.142910|0.105932|0.068176|0.054512|0.051332|0.062262|0.500000|
|2.146949|2.372028|2.813843|2.964402|2.551487|2.209635|3.650945|4.358284|0.102888|5.917591|9.176719|12.403053|6.917202|6.278646|0.109919|0.115118|5.859363|5.997426|7.284110|6.490242|6.210793|26.183124|5.966298|6.024293|3.110169|2.967929|2.542403|2.325287|2.381971|2.723493|4.603680|17.648458|8.886410|5.579506|4.180211|4.002781|4.778532|7.322078|7.075279|0.053634|0.062363|0.084450|0.070219|0.055913|0.093196|0.110089|0.123370|0.155588|0.127707|0.208724|0.138784|0.243364|0.168716|0.127943|0.087411|0.066372|0.060215|0.074619|0.304756|0.500000|
|2.169387|2.242871|2.585831|2.964919|2.795367|2.376940|3.598145|4.862189|0.138069|6.594379|11.878751|9.107809|4.817788|6.130561|0.100961|0.130452|4.525988|3.706177|4.175702|3.182733|3.586483|18.056407|4.049058|4.677864|2.255868|2.082057|1.884055|1.833103|1.941767|2.161918|3.745061|6.949857|8.882543|17.722942|8.982296|5.688982|4.950596|5.653835|9.642309|0.054265|0.056976|0.071344|0.082757|0.062239|0.098349|0.093962|0.106265|0.153108|0.092462|0.110123|0.075632|0.093384|0.097436|0.087049|0.058041|0.049056|0.051443|0.062181|0.182711|0.140148|0.500000|
|1.775074|1.803849|1.994200|2.207036|2.151704|1.918648|2.491829|3.077440|0.089320|3.577974|6.412044|5.112677|3.215759|4.151260|0.073253|0.091347|3.392243|3.025818|3.402191|2.455139|2.593303|15.289068|3.405737|3.959431|2.023227|1.887760|1.763506|1.752865|1.854030|2.000715|3.653994|4.069310|5.610327|8.865389|17.744485|8.956325|5.648297|4.959367|16.741875|0.045537|0.046666|0.054806|0.063231|0.051479|0.068317|0.065802|0.084107|0.115043|0.081127|0.090342|0.059970|0.071616|0.069152|0.065530|0.051717|0.046184|0.050058|0.057395|0.106863|0.095907|0.214745|0.500000|
|1.531768|1.610345|1.773467|1.855739|1.735900|1.582527|2.072059|2.416154|0.064716|2.808018|4.813048|4.502612|3.035262|3.493060|0.064187|0.072895|3.418293|3.724657|4.152811|2.859526|2.668586|17.753000|3.908223|4.260227|2.513888|2.467876|2.349401|2.281913|2.310212|2.423338|4.766572|4.078071|5.607880|4.951940|5.643730|8.966837|17.747069|8.845265|16.713830|0.039676|0.042964|0.050729|0.048814|0.041750|0.055189|0.058075|0.082023|0.107061|0.102735|0.125626|0.069754|0.088187|0.069599|0.066133|0.067917|0.062481|0.060836|0.065816|0.101310|0.113305|0.107532|0.124647|0.500000|
|1.764535|1.900656|2.152403|2.242548|2.024548|1.811588|2.589026|3.042031|0.077593|3.731808|6.199304|6.583061|4.278215|4.452643|0.080551|0.088776|4.610020|5.343200|5.919864|4.283227|3.805552|22.684448|5.004204|5.217565|3.025120|2.975153|2.673862|2.479618|2.498076|2.740266|4.995123|7.008926|8.898989|5.649915|4.955750|5.695412|8.968139|17.699602|9.639133|0.045067|0.050634|0.063024|0.056258|0.046895|0.067763|0.074784|0.102513|0.136210|0.130402|0.210560|0.099319|0.144965|0.098889|0.088704|0.085081|0.070560|0.063620|0.073638|0.158334|0.224818|0.123979|0.107619|0.214569|0.500000|
2020.303484
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