Version2.4
2021-06-07T17:01:43Z
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 C[C@@H](c1ccc(cc1)CC(C)C)C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)[N-]c3c(nccn3)OC C66200632
RHF
6-31G(d)
(6D,7F)
C[C@@H](c1ccc(cc1)CC(C)C)C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)[N-]c3c(nccn3)OC
C01[X(C25H28N5O4S2)]
186
C1
604
COc1nccnc1[N-]S(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)[C@H](c1ccc(cc1)CC(C)C)C
COc1nccnc1[N-]S(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)[C@H](c1ccc(cc1)CC(C)C)C
COc1nccnc1[N-][S](=O)(=O)c2ccc(NC(=S)NC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)cc2
InChIKey=FKWULULDZUPLEK-KRWDZBQOSA-M
InChI=1S/C25H29N5O4S2/c1-16(2)15-18-5-7-19(8-6-18)17(3)23(31)29-25(35)28-20-9-11-21(12-10-20)36(32,33)30-22-24(34-4)27-14-13-26-22/h5-14,16-17H,15H2,1-4H3,(H3,26,28,29,30,31,35)/p-1/t17-/m0/s1
InChI=1/C25H29N5O4S2/c1-16(2)15-18-5-7-19(8-6-18)17(3)23(31)29-25(35)28-20-9-11-21(12-10-20)36(32,33)30-22-24(34-4)27-14-13-26-22/h5-14,16-17H,15H2,1-4H3,(H3,26,28,29,30,31,35)/p-1/t17-/m0/s1/fC25H28N5O4S2/h28-29H/q-1
C[C@@H](c1ccc(cc1)CC(C)C)C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)[N-]c3c(nccn3)OC
C01[X(C25H28N5O4S2)]
186
C01
604
COc1nccnc1[N-]S(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)[C@H](c1ccc(cc1)CC(C)C)C
CO[C]1[N][CH][CH][N][C]1[N][S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)[NH][C](=S)NC(=O)[C@H]([C]1[CH][CH][C]([CH][CH]1)CC(C)C)C
CO[C]1[N][CH][CH][N][C]1[N][S]([O])(=O)[C]2[CH][CH][C]([CH][CH]2)NC(=S)NC(=O)[C@@H](C)[C]3[CH][CH][C]([CH][CH]3)CC(C)C
InChIKey=XTIHGTGQLVYAPM-KRWDZBQOSA-N
InChI=1S/C25H28N5O4S2/c1-16(2)15-18-5-7-19(8-6-18)17(3)23(31)29-25(35)28-20-9-11-21(12-10-20)36(32,33)30-22-24(34-4)27-14-13-26-22/h5-14,16-17H,15H2,1-4H3,(H2,28,29,31,35)/t17-/m0/s1
InChI=1/C25H28N5O4S2/c1-16(2)15-18-5-7-19(8-6-18)17(3)23(31)29-25(35)28-20-9-11-21(12-10-20)36(32,33)30-22-24(34-4)27-14-13-26-22/h5-14,16-17H,15H2,1-4H3,(H2,28,29,31,35)/t17-/m0/s1/f/h28-29H
3887.7330726831
-2329.6967088
1-A
40720.3763
139
465
604
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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8.65886
26.3897 -4.2838 6.0885
27.4196
|XX|YY|ZZ|XY|XZ|YZ|
-380.1399 -261.6929 -234.6087 53.2722 12.9576 -18.9334
|XX|YY|ZZ|XY|XZ|YZ|
-87.9927 30.4543 57.5384 53.2722 12.9576 -18.9334
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
1027.7627 -22.4596 18.0741 45.8338 -154.2693 33.9323 47.9563 -14.6187 37.7514 -21.2923
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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|
3.7049 7.1770 16.3087 17.9852 23.1218 26.3009 28.9398 44.3627 49.4058 51.0160 59.6007 61.1440 63.1025 83.2322 107.3679 114.7547 131.0750 141.8146 158.9609 166.2199 174.0964 199.3258 216.1177 238.6694 240.3862 243.8123 248.2195 255.5388 259.0019 279.0027 312.4296 322.0779 333.3503 342.2950 349.7561 356.9192 390.8343 399.2691 410.0878 418.1167 449.2374 455.5076 458.6621 458.9315 487.3537 502.8723 514.0470 514.4650 536.7780 555.3112 575.8520 585.7621 608.9887 628.2653 635.8398 637.7853 651.7455 662.3426 680.3702 695.4406 699.8936 720.3599 742.1940 769.1834 799.4915 815.5500 821.7754 845.4898 851.0148 859.5322 873.1980 878.0527 903.7389 904.4791 922.7192 941.2358 946.8448 949.9674 958.3077 966.4563 972.6269 1012.5461 1030.8765 1034.3831 1046.8146 1052.6006 1054.4431 1084.5156 1092.5356 1099.5299 1109.4703 1110.2725 1118.4065 1119.9816 1166.4725 1175.1440 1188.7333 1190.8159 1198.1668 1201.5544 1205.0987 1219.1097 1234.1253 1246.5136 1270.1617 1280.7972 1286.9119 1294.2904 1298.0361 1298.1003 1301.4001 1313.2116 1316.7421 1322.2926 1331.9076 1334.5852 1343.3816 1361.1762 1368.2622 1376.0881 1437.6197 1444.4755 1446.5809 1458.5830 1465.3461 1470.9306 1485.3336 1498.1802 1502.9380 1525.0800 1552.5630 1558.4792 1565.4536 1573.3806 1585.5787 1609.4453 1619.9431 1631.8656 1636.3429 1636.5347 1637.2191 1641.6427 1644.5964 1649.1982 1651.9055 1655.0487 1656.9604 1672.1382 1692.0940 1695.0635 1729.6185 1746.0303 1767.7151 1782.6889 1809.9246 1812.6432 1822.9780 2027.9553 3184.7503 3190.9214 3194.2917 3194.7242 3202.6245 3218.5623 3222.1702 3234.2722 3246.7381 3257.6770 3258.9930 3280.4919 3282.4247 3288.3753 3302.9970 3308.5222 3339.3207 3349.0445 3356.1985 3357.4300 3360.3733 3374.7606 3381.5193 3388.3074 3418.2312 3425.9671 3838.0279 3845.0668
6.3513 5.8016 5.2246 4.1551 3.9562 5.7010 6.8895 4.9246 4.2522 6.6499 4.4133 5.0325 4.7950 4.2616 6.4808 4.3187 7.7213 5.9272 4.5676 6.2335 3.7009 5.9945 5.9174 1.3646 2.5040 1.3296 2.3072 1.8722 1.5018 1.4089 5.7993 3.5221 4.1780 4.0744 3.7516 4.7770 4.8883 4.8439 3.3193 3.3229 2.1675 2.6893 3.1078 3.0294 3.2860 2.2018 5.1782 3.7112 1.7294 2.0987 5.2175 7.0297 9.3036 6.5794 3.1092 6.8271 6.3302 4.4730 7.6336 6.2967 6.5580 4.9240 5.4184 6.1150 3.7152 6.0729 4.5281 7.3126 3.9805 2.8627 8.8188 2.8665 3.7800 1.3002 2.9464 1.3359 6.2211 1.5152 1.3142 2.0292 1.5556 1.2038 3.5245 1.9350 1.5102 10.6836 1.3280 1.3998 1.3732 2.1840 1.4436 1.3531 2.6466 2.8391 5.9601 2.3041 1.8947 1.8588 5.2592 1.9933 1.6837 3.7416 2.0883 4.8457 2.4770 3.1353 2.3846 1.2423 1.8836 1.3599 1.9177 1.5850 1.8908 2.6429 1.6026 2.0554 2.6308 3.6513 10.1170 1.4097 1.6065 1.3248 1.3335 3.1755 3.1160 3.2836 1.3494 1.6771 1.3742 1.4774 2.6882 1.3266 1.2462 1.2458 2.2937 1.8524 1.9814 1.0699 1.0524 1.0542 1.0451 1.0501 1.0763 1.0554 3.4397 1.0582 1.0497 2.0085 2.3507 2.1326 1.5636 7.0621 5.6561 5.3167 5.4793 6.3594 5.4679 10.2683 1.0826 1.0396 1.0835 1.0477 1.0528 1.0300 1.0377 1.1044 1.1021 1.1019 1.1023 1.1000 1.1066 1.1026 1.1064 1.1035 1.0883 1.0872 1.0893 1.0918 1.0953 1.0959 1.0988 1.0916 1.0941 1.0939 1.0773 1.0766
0.0001 0.0002 0.0008 0.0008 0.0012 0.0023 0.0034 0.0057 0.0061 0.0102 0.0092 0.0111 0.0112 0.0174 0.0440 0.0335 0.0782 0.0702 0.0680 0.1015 0.0661 0.1403 0.1628 0.0458 0.0853 0.0466 0.0838 0.0720 0.0594 0.0646 0.3335 0.2153 0.2735 0.2813 0.2704 0.3585 0.4399 0.4550 0.3289 0.3423 0.2577 0.3288 0.3852 0.3759 0.4598 0.3281 0.8062 0.5787 0.2936 0.3813 1.0194 1.4211 2.0329 1.5301 0.7406 1.6362 1.5842 1.1562 2.0819 1.7942 1.8927 1.5054 1.7586 2.1316 1.3992 2.3798 1.8017 3.0799 1.6985 1.2461 3.9617 1.3021 1.8190 0.6267 1.4780 0.6973 3.2860 0.8057 0.7111 1.1167 0.8670 0.7271 2.2068 1.2198 0.9751 6.9742 0.8699 0.9700 0.9658 1.5557 1.0469 0.9827 1.9504 2.0982 4.7781 1.8747 1.5775 1.5530 4.4484 1.6955 1.4406 3.2764 1.8740 4.4361 2.3545 3.0304 2.3268 1.2261 1.8698 1.3501 1.9136 1.6104 1.9315 2.7226 1.6750 2.1570 2.7973 3.9859 11.1594 1.5728 1.9562 1.6286 1.6441 3.9804 3.9421 4.1859 1.7540 2.2179 1.8289 2.0246 3.8178 1.8984 1.7994 1.8170 3.3975 2.8271 3.0635 1.6787 1.6602 1.6634 1.6506 1.6673 1.7151 1.6913 5.5302 1.7078 1.6979 3.3088 3.9655 3.6102 2.7559 12.6850 10.4133 9.9550 10.5754 12.3110 10.7062 24.8808 6.4695 6.2367 6.5139 6.3003 6.3621 6.2866 6.3478 6.8069 6.8451 6.8901 6.8977 6.9748 7.0244 7.0245 7.1120 7.1172 7.1500 7.1846 7.2290 7.2513 7.2874 7.3538 7.4028 7.3840 7.5320 7.5646 9.3498 9.3780
1.1146 0.5301 3.8037 0.4191 0.5944 0.0962 1.6994 1.8838 2.9410 4.8772 1.5210 0.1189 1.3091 0.3773 1.9150 4.0235 0.7940 0.9024 0.1620 1.5393 0.2786 1.2594 2.9899 2.1388 0.7128 0.1567 0.8780 3.4425 2.3045 0.1527 15.6074 6.3841 6.2184 3.0736 5.0481 2.3180 12.9253 5.4393 1.2510 3.7107 0.7122 8.1782 3.5602 1.7560 11.2185 53.5244 26.4636 21.3175 79.2384 31.6192 5.4232 24.6753 53.8455 115.0114 15.4370 15.3856 114.3180 6.4674 23.6819 4.5815 2.8889 1.5060 27.5110 162.3660 16.1900 87.8586 10.2817 29.0339 33.1092 16.5337 4.9692 4.1795 0.7685 24.5910 5.9193 3.7015 70.4798 7.3052 4.6680 18.4404 9.1313 1.9121 10.4359 0.2210 0.0970 358.7551 1.1261 0.7518 4.6505 10.2015 0.3842 0.5694 3.1529 6.3292 156.7327 7.9903 2.6013 18.4169 182.3507 14.3137 3.0653 130.5283 0.0469 88.9264 32.4621 10.7376 238.3595 6.7186 5.4011 4.9924 10.2084 1.6198 104.6535 476.1986 112.3357 97.8041 243.7358 275.6325 169.0900 1.4104 14.7608 18.9050 5.9017 185.0400 251.9040 297.7233 0.2844 59.3729 6.5592 0.9806 39.9363 3.3097 1.0326 5.4730 6.7339 212.7548 248.1488 0.7811 1.0141 1.1883 8.1449 0.9848 2.9034 2.7815 1396.2440 14.7172 7.0961 44.1604 136.8489 569.5800 219.2082 159.1420 1.8154 10.4172 7.1723 34.5710 1.1635 257.0437 13.6344 23.9274 20.0458 33.5924 57.2408 76.3410 33.8427 12.4572 5.5172 85.1791 87.4161 50.9217 57.3479 36.2183 53.7345 24.8187 17.9547 24.4905 11.7102 22.3165 30.1307 7.6810 109.6348 13.3626 3.2413 1.3889 21.7982 48.5405
0.7181 1.6270 1.3605 3.8227 1.9277 3.1896 6.1727 1.4496 0.7850 1.6055 1.5162 3.1585 0.6364 2.0883 0.5760 0.8886 2.0951 0.9039 0.8272 1.5988 0.7543 2.9994 2.5486 0.5608 0.5893 0.4355 1.3981 1.0619 1.2330 0.9395 1.5811 3.6550 2.5921 0.2332 1.6886 1.8615 1.9447 0.4972 2.0330 2.1567 1.0011 0.3625 1.6884 0.4717 1.9380 4.9845 0.7968 3.8074 3.4694 2.5928 0.4287 6.2301 3.5601 3.6927 0.5260 1.4759 1.7345 2.2735 3.6042 11.9854 5.8636 4.9471 2.2595 12.4071 2.8300 9.2727 3.7038 9.9068 13.6471 3.8592 0.5912 13.2624 19.3789 1.3854 3.3211 2.8879 1.8045 2.3637 1.8702 10.9600 2.7907 2.3181 15.7907 11.5477 6.7174 15.7028 3.3481 1.0098 1.7571 7.9428 1.7959 0.1922 0.1512 1.0275 5.6066 2.4024 0.3403 1.2177 12.0967 1.2807 1.1817 14.6442 12.1596 18.3892 5.8957 6.4371 20.5385 20.3591 3.8304 4.0929 5.3036 24.1944 5.8749 7.2858 2.9316 1.8379 119.3263 42.1755 9.9742 6.0423 3.0527 1.1737 10.7413 119.5465 65.9289 12.7699 4.5432 11.4336 6.4926 20.4211 2.6622 2.2214 1.4750 1.4551 1.2609 127.5377 10.6784 3.3554 32.5760 16.0491 17.3960 20.9535 5.0779 30.9925 155.5520 8.6696 0.7684 6.6057 2.9749 22.1530 3.7828 45.1115 3.8150 4.3915 148.2003 77.8806 75.2613 12.8299 70.9958 9.5661 40.6315 55.8061 216.6279 106.9536 127.9207 15.2026 13.7373 86.5785 146.9836 57.7569 56.1914 100.1570 79.2951 56.2467 45.7212 98.5417 39.0327 72.7004 97.8190 96.7245 280.5215 69.3716 67.3644 97.1939 37.7084 121.9124
0.7394 0.7408 0.7491 0.7450 0.6788 0.7114 0.7224 0.7485 0.7487 0.7471 0.7244 0.7500 0.5358 0.6262 0.7316 0.7499 0.6123 0.5943 0.7433 0.6954 0.7369 0.2953 0.7241 0.5906 0.2069 0.6523 0.4057 0.3198 0.3325 0.6776 0.7100 0.4004 0.1180 0.3320 0.6006 0.7497 0.5228 0.3598 0.1329 0.2230 0.0233 0.5150 0.3941 0.4743 0.7146 0.1843 0.6453 0.3686 0.5866 0.5993 0.7425 0.4945 0.6529 0.4878 0.2281 0.5980 0.6370 0.7125 0.7206 0.5022 0.4843 0.0864 0.7027 0.1474 0.0698 0.1281 0.2363 0.1647 0.0350 0.1636 0.6936 0.1503 0.0955 0.7472 0.3019 0.3878 0.5577 0.2641 0.6924 0.2106 0.7462 0.7235 0.3590 0.7444 0.7431 0.5014 0.7452 0.6879 0.7499 0.2276 0.3811 0.6437 0.6020 0.1548 0.6462 0.7453 0.6452 0.5361 0.6690 0.5865 0.6785 0.5223 0.3565 0.0581 0.5158 0.2167 0.1584 0.1304 0.7236 0.7496 0.6326 0.0831 0.1920 0.7500 0.7475 0.6220 0.2141 0.2608 0.3028 0.7428 0.2035 0.5725 0.5670 0.2884 0.1448 0.3444 0.6936 0.6247 0.6427 0.5074 0.4236 0.6362 0.6774 0.6005 0.5815 0.3701 0.6037 0.6485 0.7414 0.7083 0.7356 0.7499 0.7486 0.7311 0.2186 0.5844 0.5578 0.5756 0.4570 0.3907 0.7006 0.7388 0.7398 0.4466 0.4499 0.3585 0.4613 0.1797 0.5965 0.1003 0.3947 0.1605 0.0030 0.0101 0.0223 0.7483 0.6014 0.6014 0.6533 0.6731 0.7486 0.6804 0.6917 0.6658 0.7382 0.6084 0.7460 0.3891 0.1622 0.1424 0.2259 0.4149 0.1777 0.2136 0.3278 0.1202
0.8502 0.8511 0.8566 0.8539 0.8087 0.8314 0.8388 0.8562 0.8563 0.8552 0.8402 0.8571 0.6977 0.7702 0.8450 0.8571 0.7595 0.7455 0.8527 0.8203 0.8485 0.4559 0.8400 0.7426 0.3429 0.7896 0.5772 0.4846 0.4991 0.8079 0.8304 0.5718 0.2111 0.4985 0.7505 0.8570 0.6866 0.5291 0.2346 0.3647 0.0455 0.6799 0.5654 0.6434 0.8335 0.3113 0.7844 0.5386 0.7395 0.7495 0.8522 0.6618 0.7900 0.6558 0.3714 0.7484 0.7782 0.8321 0.8376 0.6687 0.6526 0.1590 0.8254 0.2570 0.1305 0.2270 0.3823 0.2828 0.0677 0.2812 0.8191 0.2613 0.1744 0.8553 0.4638 0.5589 0.7161 0.4178 0.8182 0.3479 0.8546 0.8395 0.5283 0.8535 0.8526 0.6679 0.8540 0.8151 0.8571 0.3709 0.5519 0.7833 0.7516 0.2681 0.7851 0.8541 0.7843 0.6980 0.8017 0.7394 0.8085 0.6862 0.5256 0.1098 0.6806 0.3562 0.2734 0.2306 0.8396 0.8569 0.7750 0.1534 0.3222 0.8571 0.8555 0.7669 0.3527 0.4137 0.4648 0.8524 0.3382 0.7281 0.7237 0.4477 0.2529 0.5123 0.8191 0.7690 0.7825 0.6732 0.5951 0.7776 0.8076 0.7504 0.7354 0.5402 0.7529 0.7868 0.8515 0.8292 0.8476 0.8571 0.8562 0.8447 0.3587 0.7377 0.7161 0.7307 0.6273 0.5619 0.8240 0.8498 0.8505 0.6175 0.6206 0.5277 0.6313 0.3046 0.7473 0.1824 0.5660 0.2766 0.0060 0.0200 0.0437 0.8560 0.7511 0.7511 0.7903 0.8046 0.8562 0.8098 0.8178 0.7994 0.8494 0.7565 0.8545 0.5602 0.2791 0.2493 0.3685 0.5865 0.3017 0.3520 0.4937 0.2146
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 1 6 6 6 6 6 6 6 6 6 6 6 8 7 6 16 7 6 6 6 6 6 6 16 8 8 7 6 6 7 6 6 7 8 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
12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 31.97207 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 15.99491 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
8562.7725 66672.0092 72739.7325
0.99993 0.01183 -0.00002 -0.01183 0.99982 -0.01493 -0.00016 0.01493 0.99989
1
0.01012 0.00130 0.00119
0.21077 0.02707 0.02481
5.33 10.33 23.46 25.88 33.27 37.84 41.64 63.83 71.08 73.40 85.75 87.97 90.79 119.75 154.48 165.11 188.59 204.04 228.71 239.15 250.49 286.79 310.95 343.39 345.86 350.79 357.13 367.66 372.65 401.42 449.52 463.40 479.62 492.49 503.22 513.53 562.32 574.46 590.02 601.58 646.35 655.37 659.91 660.30 701.19 723.52 739.60 740.20 772.30 798.97 828.52 842.78 876.20 903.93 914.83 917.63 937.72 952.96 978.90 1000.58 1006.99 1036.44 1067.85 1106.68 1150.29 1173.39 1182.35 1216.47 1224.42 1236.68 1256.34 1263.32 1300.28 1301.34 1327.59 1354.23 1362.30 1366.79 1378.79 1390.52 1399.39 1456.83 1483.20 1488.25 1506.13 1514.46 1517.11 1560.38 1571.92 1581.98 1596.28 1597.43 1609.14 1611.40 1678.29 1690.77 1710.32 1713.32 1723.89 1728.77 1733.87 1754.03 1775.63 1793.45 1827.48 1842.78 1851.58 1862.20 1867.58 1867.68 1872.42 1889.42 1894.50 1902.48 1916.32 1920.17 1932.83 1958.43 1968.62 1979.88 2068.41 2078.28 2081.31 2098.58 2108.31 2116.34 2137.06 2155.55 2162.39 2194.25 2233.79 2242.30 2252.34 2263.74 2281.29 2315.63 2330.74 2347.89 2354.33 2354.61 2355.59 2361.96 2366.21 2372.83 2376.72 2381.25 2384.00 2405.83 2434.55 2438.82 2488.54 2512.15 2543.35 2564.89 2604.08 2607.99 2622.86 2917.78 4582.15 4591.02 4595.87 4596.50 4607.86 4630.79 4635.98 4653.40 4671.33 4687.07 4688.96 4719.90 4722.68 4731.24 4752.28 4760.23 4804.54 4818.53 4828.82 4830.59 4834.83 4855.53 4865.25 4875.02 4918.07 4929.20 5522.07 5532.19
0.544425
0.577786
0.578730
0.469652
-2329.152284
-2329.118922
-2329.117978
-2329.227057
3.658528D-04
MUNgauss
RevisionA2.1
retrievium
07-Jun-2021
DUDE C[C@@H](c1ccc(cc1)CC(C)C)C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)[N-]c3c(nccn3)OC C66200632
RHF
6-31G(d)
(6D,10F)
C1
526.158273
|X|Y|Z|
29.618615 65.022315 188.718730
71.364253
25
|36.858105|
|12.443521|36.858105|
|8.914294|17.506812|0.500000|
|7.513505|12.506492|0.249109|36.858105|
|5.477782|7.518733|0.204274|13.715993|36.858105|
|4.084546|4.996044|0.133323|7.889858|13.753710|36.858105|
|3.729652|4.387939|0.110537|6.759167|7.884726|13.709950|36.858105|
|4.235999|4.996320|0.116873|7.898896|6.922480|8.006491|13.699841|36.858105|
|5.856997|7.507357|0.156122|13.700645|7.993259|6.909347|7.875300|13.765151|36.858105|
|2.897310|3.252966|0.084353|4.396325|5.006419|7.544256|12.575992|7.510695|4.995250|36.858105|
|2.685415|2.866181|0.075090|3.682435|4.191923|5.808448|7.396359|5.365221|4.015693|12.353475|36.858105|
|2.790658|2.855426|0.073085|3.592870|3.818530|4.781779|6.093198|5.309075|4.072517|7.468915|12.445082|36.858105|
|2.210234|2.346905|0.062377|2.876644|3.211062|4.146481|4.887232|3.910843|3.097804|7.560792|12.439102|7.562615|36.858105|
|7.565153|12.425285|0.249654|7.551101|5.170527|3.947121|3.725543|4.404296|6.346423|2.893156|2.511716|2.505171|2.117466|36.858105|
|6.932512|7.966891|0.172349|5.546078|4.043982|3.277599|3.202225|3.827728|5.245043|2.576516|2.283068|2.328000|1.949571|16.064666|73.516695|
|5.076943|7.847671|0.203159|6.396791|4.964281|3.924523|3.676196|4.181620|5.511373|2.902289|2.458251|2.378233|2.104399|13.746428|14.841631|53.358707|
|3.792643|5.034645|0.132558|4.549776|3.790547|3.249214|3.171243|3.593542|4.368497|2.625885|2.222289|2.147976|1.949204|7.562767|11.394144|18.559972|36.858105|
|3.359744|4.054914|0.102034|3.780809|3.128082|2.799212|2.866477|3.356581|3.972006|2.441833|2.087717|2.063034|1.851089|5.827380|10.647225|9.596484|11.551610|388.023441|
|3.192719|4.132992|0.116590|3.856632|3.472313|3.042389|2.907396|3.133456|3.606791|2.470798|2.097749|1.989840|1.869201|5.339632|8.118050|11.596487|14.189288|50.805965|53.358707|
|2.582310|3.161112|0.088776|3.040997|2.821757|2.579298|2.512307|2.670830|2.941194|2.216622|1.897303|1.796139|1.726913|3.859794|6.250429|7.136727|7.617243|42.186611|18.127303|36.858105|
|2.349881|2.834499|0.078048|2.851196|2.674353|2.532057|2.532794|2.689036|2.859938|2.284390|1.934233|1.820883|1.780507|3.356295|5.494818|5.900766|5.904638|38.243197|10.592414|13.780844|36.858105|
|2.008889|2.352130|0.065128|2.366489|2.257527|2.172393|2.179784|2.282288|2.380686|2.017527|1.736384|1.636382|1.626129|2.707194|4.531438|4.504323|4.183233|28.842720|6.993528|7.966924|13.751736|36.858105|
|1.878611|2.168945|0.060871|2.136760|2.049887|1.955086|1.934883|2.011012|2.113840|1.793185|1.569768|1.485705|1.474598|2.480190|4.194576|4.055748|3.668525|24.961763|6.184213|6.885281|7.926017|13.754780|36.858105|
|1.992137|2.306145|0.065585|2.213757|2.114050|1.976400|1.925684|2.003720|2.146707|1.759679|1.549736|1.472268|1.443537|2.665659|4.507177|4.400026|3.991848|26.000742|7.023582|7.941936|6.861887|7.942398|13.743263|36.858105|
|2.323296|2.754728|0.078806|2.594027|2.442643|2.233822|2.154922|2.261622|2.477902|1.927229|1.684547|1.601674|1.547362|3.279553|5.456683|5.673898|5.408825|32.343738|10.712665|13.747595|7.934651|6.891353|7.950157|13.772796|36.858105|
|1.597326|1.804550|0.050639|1.791421|1.739902|1.684411|1.674584|1.722761|1.781728|1.583499|1.405370|1.331400|1.339713|2.012056|3.439118|3.171239|2.731689|19.062130|4.340150|4.184348|4.719412|6.956534|10.640985|6.861997|4.695269|388.023441|
|1.544975|1.747808|0.049561|1.745906|1.724233|1.678232|1.652781|1.674060|1.719144|1.572419|1.399496|1.314218|1.340946|1.912469|3.231375|3.011543|2.523789|17.047610|4.050861|3.761967|4.130342|5.550595|7.382165|5.708383|4.193358|93.534326|73.516695|
|1.542530|1.733614|0.048076|1.742781|1.687287|1.652619|1.667763|1.723638|1.762630|1.593380|1.411593|1.340314|1.353902|1.929067|3.316620|3.006967|2.586482|18.674057|3.970214|3.712071|4.454145|6.569124|7.388483|4.959563|3.842331|93.626446|13.839860|73.516695|
|1.540009|1.717828|0.048275|1.676335|1.616770|1.550275|1.535646|1.588388|1.659687|1.445286|1.296196|1.239363|1.232405|1.924308|3.337702|2.986724|2.558712|18.093598|3.991139|3.730309|3.874322|5.026820|7.425598|6.521567|4.456880|85.821334|13.328479|13.228966|53.358707|
|1.391755|1.533903|0.043095|1.499423|1.452669|1.400123|1.388759|1.430963|1.486843|1.317459|1.192061|1.142691|1.140462|1.697952|2.961100|2.589644|2.171395|15.456456|3.310914|2.955077|3.057282|3.774222|4.916183|4.514522|3.417965|53.230883|10.632641|10.543318|19.335803|36.858105|
|1.344185|1.466615|0.041243|1.419176|1.370135|1.313378|1.299476|1.342397|1.402868|1.229378|1.120324|1.080408|1.069895|1.623281|2.857464|2.444775|2.031316|14.534021|3.052392|2.650783|2.653941|3.109015|3.896471|3.883325|3.093629|35.044459|7.520241|7.416160|10.879307|13.069040|36.858105|
|1.234645|1.336059|0.037551|1.295776|1.255182|1.207931|1.196449|1.232513|1.282575|1.138162|1.043815|1.008561|1.001164|1.465501|2.586450|2.182716|1.788594|12.827010|2.653387|2.250763|2.260146|2.596402|3.112520|3.086281|2.564794|27.381597|6.208300|6.143151|7.259514|7.913978|14.900598|53.358707|
|1.169112|1.264810|0.035510|1.237511|1.205246|1.168515|1.160596|1.190290|1.228948|1.112161|1.021227|0.984287|0.985121|1.376853|2.420481|2.047993|1.668375|11.951709|2.470100|2.086460|2.134164|2.469363|2.896597|2.778416|2.326493|26.449542|6.204015|6.171233|6.419392|7.044021|8.441490|19.076965|36.858105|
|1.196642|1.302847|0.036553|1.284562|1.255067|1.222817|1.217136|1.245052|1.278885|1.170316|1.069837|1.026414|1.034545|1.416818|2.475440|2.122577|1.735939|12.398201|2.588660|2.212609|2.310185|2.739364|3.219358|2.966602|2.443532|31.660988|7.517512|7.522759|7.295042|8.346793|7.238854|11.036410|14.101859|36.858105|
|1.299931|1.428388|0.040081|1.410063|1.375431|1.337921|1.331469|1.364150|1.403660|1.275216|1.156871|1.106251|1.114856|1.563978|2.719734|2.371543|1.964508|13.982315|2.970529|2.604642|2.754640|3.390484|4.145971|3.675472|2.903657|46.160357|10.380636|10.429768|11.001318|14.570148|8.051487|9.387264|8.052534|14.170672|53.358707|
|1.429541|1.558936|0.043896|1.490625|1.429178|1.357289|1.338271|1.389751|1.466888|1.255294|1.143538|1.106548|1.085051|1.742066|3.084237|2.624071|2.193245|15.700996|3.295320|2.857439|2.769110|3.158846|3.992292|4.270204|3.437032|32.005429|6.789262|6.668483|9.754194|8.005133|14.215891|11.409364|5.440323|4.798546|7.293207|73.516695|
|1.361948|1.467951|0.041340|1.394829|1.335775|1.265881|1.246710|1.295514|1.370448|1.169627|1.073266|1.043827|1.018441|1.632593|2.914760|2.421488|1.993790|14.331270|2.941632|2.468099|2.363493|2.605388|3.137580|3.395951|2.911928|24.065399|5.333280|5.255759|6.393603|5.201555|8.143471|9.843775|4.770561|3.953277|5.511582|24.233235|36.858105|
|17.603655|8.790559|0.173787|6.775929|4.835047|3.858493|3.741314|4.475631|6.257949|2.932188|2.726133|2.919363|2.239806|6.835551|12.501595|6.312749|3.641042|24.290242|4.095784|2.477068|2.293442|1.968204|1.828510|1.918649|2.216527|11.106726|2.667634|2.707146|2.049693|1.363962|1.317424|1.649909|1.149527|1.176720|1.737472|2.485953|1.333397|0.500000|
|17.563552|8.844094|0.214408|6.909667|5.738026|4.301032|3.802426|4.109227|5.302056|2.972569|2.833974|2.954374|2.310109|5.508504|8.864351|5.686966|3.230789|20.374534|3.846960|2.333340|2.146953|1.858120|1.743620|1.839794|2.118509|10.666085|2.601631|2.576971|1.964161|1.311617|1.266514|1.590528|1.111067|1.137935|1.676663|2.382336|1.278936|0.300748|0.500000|
|17.587669|8.788786|0.214073|5.481095|4.349208|3.375994|3.096847|3.447938|4.504477|2.495795|2.332388|2.411864|1.965525|6.937274|12.473584|6.493954|3.669748|23.255084|4.248061|2.540700|2.276875|1.961045|1.859266|1.995927|2.332421|11.256349|2.715938|2.700545|2.100245|1.396787|1.359108|1.699815|1.176868|1.198216|1.767670|2.586587|1.394637|0.302359|0.300075|0.500000|
|5.251895|6.977767|0.225321|8.908107|17.686895|8.944215|5.630561|4.975360|5.662522|4.092838|3.611576|3.284094|2.883152|4.792375|6.712369|6.368689|3.577271|20.600940|4.612212|2.758601|2.566088|2.185849|2.016959|2.106349|2.437865|12.210499|3.050378|2.929084|2.183135|1.443736|1.366334|1.705127|1.201081|1.247748|1.858064|2.538847|1.338120|0.122160|0.158461|0.121326|0.500000|
|3.468104|4.085956|0.114340|5.633692|8.947075|17.691949|8.909099|5.668273|4.969045|6.999563|5.897042|4.511943|4.383057|3.322250|5.002450|4.578056|2.861073|17.575820|3.760426|2.393187|2.357279|2.056352|1.866749|1.884021|2.105260|11.572958|2.914771|2.832095|2.035502|1.357185|1.272277|1.597895|1.139753|1.194137|1.773768|2.327502|1.221887|0.090265|0.103164|0.082329|0.217156|0.500000|
|3.636080|4.085738|0.096744|5.639505|4.976972|5.671000|8.912536|17.706124|8.961347|6.957992|5.140110|5.397579|3.924549|3.834699|6.213104|4.985185|3.310823|23.176921|3.930451|2.528173|2.596891|2.231626|1.956501|1.927048|2.147479|12.024601|2.902684|3.044010|2.121085|1.408699|1.320637|1.654117|1.176699|1.231998|1.834173|2.422549|1.270756|0.109917|0.097139|0.084764|0.107892|0.124276|0.500000|
|5.878911|6.954994|0.141073|8.896815|5.662343|4.969895|5.627776|8.949112|17.701871|4.084102|3.413580|3.580547|2.739987|6.897519|11.068479|7.625847|4.604013|31.957737|4.938841|2.972836|2.886531|2.401596|2.132664|2.167843|2.504961|12.750656|3.037804|3.167193|2.290694|1.506797|1.427238|1.774503|1.244958|1.291596|1.928602|2.664486|1.403447|0.191533|0.138503|0.129263|0.124136|0.107780|0.217479|0.500000|
|2.712265|3.020897|0.077310|3.962796|4.195979|5.618495|8.914766|7.249173|4.759127|17.527223|8.840655|6.872814|6.857919|2.786690|4.489750|3.816219|2.601073|17.692194|3.307205|2.208436|2.313591|2.051885|1.808134|1.756512|1.911484|11.389515|2.807467|2.895996|1.984622|1.329796|1.238276|1.560766|1.122438|1.183217|1.755529|2.242532|1.173724|0.077732|0.075808|0.065512|0.096586|0.141573|0.220855|0.113403|0.500000|
|2.656746|3.029210|0.080684|3.976549|4.692184|6.988645|8.947636|5.787853|4.270118|17.526568|8.860786|5.486442|7.162354|2.727524|4.290593|3.831002|2.576801|16.791598|3.384194|2.254530|2.340139|2.078455|1.845007|1.801756|1.962777|11.625398|2.914028|2.919995|2.014566|1.348628|1.252160|1.577191|1.135813|1.200037|1.783110|2.263629|1.182045|0.073338|0.075538|0.064587|0.111060|0.203525|0.147714|0.098650|0.304272|0.500000|
|2.776419|2.952853|0.078809|3.774751|4.534054|6.391658|6.896253|4.868816|3.881507|8.892994|17.502266|8.926725|8.925076|2.523391|4.043452|3.351355|2.194771|14.415537|2.840329|1.875603|1.888867|1.695076|1.544961|1.537529|1.676644|9.829485|2.459835|2.448689|1.740892|1.176872|1.108706|1.406538|1.009631|1.055697|1.552306|2.015548|1.065993|0.076744|0.083217|0.066937|0.111335|0.197351|0.122437|0.090595|0.174290|0.212115|0.500000|
|2.614119|2.680893|0.068041|3.321604|3.396977|4.122254|5.417272|5.149159|3.908041|6.761220|8.776650|17.516131|6.836295|2.422771|4.053325|3.144911|2.123184|14.792801|2.665590|1.783383|1.826590|1.647222|1.488196|1.464695|1.586010|9.509633|2.335085|2.411323|1.692203|1.147171|1.083301|1.377096|0.988762|1.032213|1.514068|1.968904|1.043905|0.077130|0.075165|0.063327|0.081208|0.106383|0.159488|0.098707|0.203609|0.140365|0.173645|0.500000|
|2.553799|2.557599|0.066339|3.100388|3.307037|3.980158|4.639790|4.125755|3.389967|5.451264|8.785805|17.538450|6.931903|2.247344|3.749017|2.896749|1.930502|13.209328|2.451891|1.636937|1.653197|1.499092|1.372735|1.363464|1.475732|8.815920|2.181233|2.215868|1.578142|1.074286|1.019233|1.299790|0.932984|0.970817|1.418279|1.854315|0.987619|0.073837|0.075987|0.062199|0.081776|0.108342|0.115457|0.084665|0.140382|0.123169|0.213648|0.301611|0.500000|
|3.277946|3.297192|0.082777|4.233916|4.396192|5.341951|6.767774|6.260671|4.868909|6.781789|8.744553|17.575863|5.484477|2.820516|4.650263|3.557411|2.316154|15.759578|2.878289|1.881737|1.886986|1.680284|1.527492|1.524899|1.673774|9.655645|2.373673|2.418991|1.727649|1.166838|1.106263|1.402607|1.001563|1.041701|1.529955|2.024154|1.075476|0.096476|0.097467|0.076976|0.102610|0.132379|0.169164|0.117046|0.169385|0.138714|0.212952|0.301446|0.301731|0.500000|
|2.113831|2.276890|0.061381|2.772592|3.157243|4.093545|4.593251|3.608542|2.917721|6.903793|8.750212|5.485337|17.540355|2.063496|3.354472|2.835972|1.938819|12.957675|2.566566|1.751942|1.812093|1.661436|1.507074|1.471614|1.572146|9.764390|2.461435|2.462806|1.710392|1.162818|1.087172|1.384394|1.003097|1.056434|1.551259|1.954491|1.029277|0.058762|0.061208|0.052571|0.080054|0.125598|0.098520|0.071485|0.168790|0.216162|0.213397|0.139481|0.141394|0.122449|0.500000|
|2.084028|2.170305|0.057955|2.601063|2.884550|3.585528|4.030550|3.354299|2.760076|5.482578|8.766190|6.924780|17.540247|1.952863|3.224143|2.618304|1.781202|12.070116|2.326814|1.583410|1.622387|1.490972|1.363721|1.340184|1.432392|8.862881|2.219654|2.235230|1.570165|1.072321|1.010245|1.291074|0.933627|0.977656|1.427994|1.821827|0.965813|0.058674|0.061044|0.051842|0.073366|0.105856|0.093286|0.068756|0.140206|0.144160|0.212996|0.170014|0.208910|0.141214|0.301513|0.500000|
|2.105646|2.234905|0.058895|2.715711|2.935501|3.682679|4.494043|3.814758|3.001327|6.840857|8.768811|6.818327|17.522776|2.056911|3.397168|2.790111|1.925212|13.207165|2.504600|1.714175|1.785564|1.637479|1.477525|1.436163|1.532167|9.577627|2.385921|2.438835|1.683170|1.145403|1.072788|1.367134|0.990079|1.041305|1.527226|1.929994|1.017970|0.059925|0.060301|0.052248|0.072818|0.104164|0.111485|0.075195|0.203376|0.176394|0.173584|0.201862|0.169484|0.139326|0.301522|0.301629|0.500000|
|4.836544|7.790606|0.225000|7.050179|5.907484|4.524384|4.041491|4.384135|5.596461|3.140998|2.625939|2.481296|2.236024|9.433691|10.879313|26.014009|9.424706|38.782401|10.992494|5.091585|4.285382|3.286594|2.952293|3.181097|4.057135|16.515558|3.996367|3.897601|2.937981|1.875029|1.758633|2.141582|1.484861|1.546329|2.353171|3.327791|1.721670|0.119251|0.116234|0.123100|0.157714|0.107774|0.103444|0.144926|0.082596|0.086009|0.073864|0.066182|0.061489|0.075401|0.062104|0.056458|0.059913|0.500000|
|3.279945|4.306835|0.128343|3.943758|3.663346|3.144968|2.906221|3.050985|3.514126|2.458237|2.103118|1.979718|1.869777|5.263980|7.736869|11.238645|9.557434|38.398635|26.020056|9.277094|6.042452|4.414939|4.101821|4.783998|7.105991|21.241136|5.118451|4.782691|3.766870|2.323886|2.156632|2.567400|1.758178|1.837002|2.850600|4.135848|2.092786|0.083574|0.081607|0.089605|0.102698|0.080282|0.076740|0.095584|0.066036|0.069232|0.058871|0.053537|0.050003|0.058511|0.052664|0.047646|0.050637|0.248241|0.500000|
|2.462917|3.000272|0.081042|3.117396|2.903935|2.789272|2.849634|3.061043|3.212889|2.563852|2.127693|1.995753|1.949503|3.537422|5.731165|6.209724|6.107633|40.825209|9.699355|8.934707|17.740731|8.898596|5.638475|4.948058|5.648320|27.780776|6.250545|6.936923|4.421643|2.664241|2.339391|2.764705|1.939237|2.096812|3.344196|4.298025|2.102813|0.067418|0.062466|0.065189|0.075703|0.071284|0.082717|0.089936|0.072939|0.072848|0.057141|0.055934|0.049844|0.057379|0.055005|0.048892|0.054607|0.126051|0.154358|0.500000|
|1.876428|2.173543|0.059737|2.223821|2.134585|2.091505|2.128205|2.221086|2.272121|2.004577|1.724862|1.623120|1.632024|2.461383|4.143211|3.994343|3.589262|25.615295|5.658363|5.656448|8.902331|17.761182|8.966796|5.661833|4.965145|47.719078|9.613027|13.638905|6.320862|3.649587|2.964673|3.429606|2.450524|2.766174|4.653181|5.197552|2.430162|0.051470|0.048528|0.050590|0.057012|0.055221|0.061107|0.063607|0.057210|0.057556|0.046452|0.045684|0.041314|0.045945|0.046396|0.041502|0.045984|0.081307|0.101336|0.213756|0.500000|
|1.852952|2.110738|0.060366|2.011139|1.930852|1.805666|1.752699|1.814885|1.941410|1.610407|1.434427|1.367160|1.341723|2.407827|4.113244|3.868850|3.382076|22.307869|5.688460|5.643256|4.950814|5.661698|8.957772|17.772423|8.896701|46.619552|10.059465|8.122240|10.158234|5.150622|4.562889|4.788994|3.077487|3.227335|5.436924|9.287362|4.016308|0.049499|0.047794|0.051999|0.053862|0.048120|0.048529|0.054454|0.044542|0.045761|0.039669|0.037723|0.035380|0.039298|0.037990|0.034797|0.037024|0.077720|0.111828|0.107518|0.124783|0.500000|
|2.411481|2.841363|0.082616|2.598113|2.441246|2.196364|2.091901|2.192597|2.434857|1.857853|1.640070|1.566864|1.500090|3.387576|5.664161|5.772613|5.240344|30.459273|9.877949|8.923450|5.648023|4.960378|5.646734|8.911731|17.700520|27.577322|6.363374|5.722029|5.298171|3.114524|2.931834|3.351603|2.211948|2.279818|3.605863|5.927002|2.913322|0.063193|0.060923|0.068350|0.068656|0.057562|0.057406|0.068405|0.050799|0.052315|0.045660|0.042867|0.040268|0.045721|0.042236|0.038769|0.041049|0.113728|0.201913|0.124311|0.107712|0.213785|0.500000|
|1.098815|1.182062|0.033176|1.157145|1.128795|1.096395|1.089418|1.115666|1.149656|1.047109|0.966060|0.932816|0.934257|1.280006|2.254872|1.890174|1.527039|10.951195|2.242908|1.867831|1.905299|2.169462|2.489943|2.406510|2.061571|21.930962|5.244816|5.221835|5.071429|5.041191|5.931006|12.469360|17.729789|8.925599|7.742347|7.787473|4.160331|0.030043|0.029087|0.030746|0.031269|0.029761|0.030673|0.032342|0.029351|0.029679|0.026543|0.026033|0.024627|0.026338|0.026411|0.024660|0.026086|0.038088|0.044503|0.048592|0.060034|0.073275|0.054928|0.500000|
|1.140828|1.239690|0.034752|1.229482|1.206200|1.181909|1.178852|1.201530|1.226842|1.140515|1.044958|1.001180|1.015472|1.339323|2.335951|1.999454|1.623790|11.590018|2.409762|2.039342|2.147772|2.529313|2.888004|2.636417|2.213405|27.860513|6.876620|6.915056|5.879514|5.892614|5.137418|7.779012|8.990564|17.696850|12.595424|6.711390|3.244147|0.031200|0.030239|0.031641|0.033281|0.032159|0.033095|0.034334|0.032068|0.032552|0.028618|0.027995|0.026343|0.028133|0.028850|0.026680|0.028430|0.040614|0.047610|0.054840|0.072091|0.078087|0.057377|0.212375|0.500000|
|1.435673|1.544887|0.043543|1.453957|1.385036|1.303554|1.280605|1.335784|1.423581|1.194093|1.095720|1.068475|1.034876|1.729600|3.104878|2.559492|2.110219|15.169869|3.101131|2.578989|2.416878|2.607896|3.117804|3.493047|3.076945|22.639688|5.014983|4.940474|5.807002|4.362431|5.932195|7.024387|3.773723|3.288441|4.691236|17.035420|17.610638|0.038986|0.037303|0.041075|0.038599|0.034842|0.036306|0.040627|0.033227|0.033418|0.030272|0.029640|0.028067|0.030693|0.028990|0.027266|0.028687|0.050217|0.061326|0.059615|0.066641|0.114873|0.087504|0.093493|0.077132|0.500000|
|1.300224|1.398073|0.039559|1.330228|1.282186|1.216979|1.194125|1.233717|1.301529|1.123322|1.034564|1.004375|0.984059|1.539796|2.736990|2.277322|1.852107|13.144330|2.739419|2.273556|2.174528|2.384513|2.850997|3.085415|2.670571|22.110775|5.102871|4.810689|5.661244|4.726089|7.154348|9.853585|4.866590|3.913592|5.257356|16.452815|17.579141|0.035254|0.034084|0.036996|0.035829|0.032777|0.033547|0.036850|0.031226|0.031606|0.028617|0.027843|0.026463|0.028704|0.027677|0.025974|0.027271|0.045290|0.054758|0.054054|0.062067|0.101473|0.074843|0.121488|0.090105|0.298631|0.500000|
|1.301869|1.395448|0.039079|1.330730|1.271968|1.210112|1.198187|1.248011|1.315964|1.128299|1.037664|1.012449|0.987038|1.549808|2.781873|2.281248|1.874605|13.680227|2.728321|2.271746|2.208261|2.432869|2.857510|3.000040|2.611233|22.126835|4.866821|5.029200|5.688321|4.744005|7.178032|9.857510|4.870934|3.919985|5.270754|16.457853|17.582986|0.035591|0.033980|0.036976|0.035260|0.032422|0.034168|0.037551|0.031558|0.031609|0.028557|0.028206|0.026638|0.028940|0.027660|0.026030|0.027478|0.044938|0.053603|0.055240|0.064047|0.094946|0.071907|0.121474|0.090216|0.298763|0.301148|0.500000|
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