Version2.0
2020-07-18T00:28:24Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
01-Jun-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(o1)[C@@H](C(=O)NC2CCCC2)N(c3ccc4c(c3)OCO4)C(=O)c5c(c(ns5)C(=O)N)N C12714674
RHF
6-31G(d)
(6D,7F)
Cc1ccc(o1)[C@@H](C(=O)NC2CCCC2)N(c3ccc4c(c3)OCO4)C(=O)c5c(c(ns5)C(=O)N)N
C01[X(C24H25N5O6S1)]
177
C1
594
O=C([C@@H](N(C(=O)c1snc(c1N)C(=O)N)c1ccc2c(c1)OCO2)c1ccc(o1)C)NC1CCCC1
O=C([C@@H](N(C(=O)c1snc(c1N)C(=O)N)c1ccc2c(c1)OCO2)c1ccc(o1)C)NC1CCCC1
Cc1oc(cc1)[C@H](N(C(=O)c2snc(C(N)=O)c2N)c3ccc4OCOc4c3)C(=O)NC5CCCC5
InChIKey=URLKUOVKACRZCX-FQEVSTJZSA-N
InChI=1S/C24H25N5O6S/c1-12-6-8-16(35-12)20(23(31)27-13-4-2-3-5-13)29(14-7-9-15-17(10-14)34-11-33-15)24(32)21-18(25)19(22(26)30)28-36-21/h6-10,13,20H,2-5,11,25H2,1H3,(H2,26,30)(H,27,31)/t20-/m0/s1
InChI=1/C24H25N5O6S/c1-12-6-8-16(35-12)20(23(31)27-13-4-2-3-5-13)29(14-7-9-15-17(10-14)34-11-33-15)24(32)21-18(25)19(22(26)30)28-36-21/h6-10,13,20H,2-5,11,25H2,1H3,(H2,26,30)(H,27,31)/t20-/m0/s1/f/h27H,26H2
Cc1ccc(o1)[C@@H](C(=O)NC2CCCC2)N(c3ccc4c(c3)OCO4)C(=O)c5c(c(ns5)C(=O)N)N
C01[X(C24H25N5O6S1)]
177
C01
594
O=C([C@@H](N(C(=O)c1snc(c1N)C(=O)N)c1ccc2c(c1)OCO2)c1ccc(o1)C)NC1CCCC1
O=[C]([NH]C1CCCC1)[C@@H](N(C(=O)[C]1[C]([NH2])[C]([N]S1)[C]([NH2])=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2)C1=[CH][CH]=C(O1)C
Cc1oc(cc1)[C@H](N([C]2[CH][CH][C]3OCO[C]3[CH]2)C(=O)[C]4S[N][C]([C]4N)C(N)=O)C(=O)NC5CCCC5
InChIKey=URLKUOVKACRZCX-FQEVSTJZSA-N
InChI=1S/C24H25N5O6S/c1-12-6-8-16(35-12)20(23(31)27-13-4-2-3-5-13)29(14-7-9-15-17(10-14)34-11-33-15)24(32)21-18(25)19(22(26)30)28-36-21/h6-10,13,20H,2-5,11,25H2,1H3,(H2,26,30)(H,27,31)/t20-/m0/s1
InChI=1/C24H25N5O6S/c1-12-6-8-16(35-12)20(23(31)27-13-4-2-3-5-13)29(14-7-9-15-17(10-14)34-11-33-15)24(32)21-18(25)19(22(26)30)28-36-21/h6-10,13,20H,2-5,11,25H2,1H3,(H2,26,30)(H,27,31)/t20-/m0/s1/f/h27H,26H2
4237.7973554584
-2042.3091014
1-A
19073.0929
134
460
594
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.07376 0.13659 0.14861 0.15526 0.15656 0.16966 0.19243 0.21281 0.22179 0.22616 0.23474 0.23838 0.24473 0.25100 0.25617 0.26075 0.26862 0.27332 0.28192 0.28999 0.29131 0.29464 0.29928 0.30144 0.30690 0.30894 0.31265 0.31575 0.31743 0.32362 0.32809 0.33371 0.33764 0.34523 0.34738 0.35399 0.35919 0.36367 0.36905 0.37132 0.37692 0.38088 0.39172 0.40166 0.40562 0.41258 0.41439 0.42039 0.43039 0.43332 0.44622 0.44908 0.45731 0.46042 0.47710 0.48375 0.48521 0.49522 0.50081 0.51073 0.52375 0.52503 0.53500 0.54456 0.55873 0.56129 0.57511 0.58578 0.59902 0.60235 0.61912 0.62989 0.64457 0.65381 0.66290 0.66927 0.68066 0.68771 0.70110 0.71149 0.71499 0.72162 0.72390 0.73294 0.73480 0.74046 0.74103 0.74700 0.74987 0.75812 0.76370 0.77331 0.78060 0.78369 0.78614 0.79766 0.80294 0.80828 0.81344 0.81514 0.81932 0.82247 0.82651 0.82984 0.83952 0.84668 0.84899 0.85671 0.86379 0.87612 0.88066 0.88538 0.88885 0.89462 0.89800 0.90084 0.90776 0.91688 0.92321 0.92526 0.92620 0.93423 0.93938 0.94408 0.94844 0.94898 0.95614 0.96029 0.97262 0.98131 0.98651 0.99331 0.99762 1.00735 1.00811 1.01437 1.02063 1.02901 1.03656 1.03721 1.04126 1.04642 1.05564 1.06223 1.06392 1.07129 1.08384 1.08719 1.09656 1.10030 1.10795 1.11228 1.11861 1.12206 1.12929 1.13260 1.13566 1.13934 1.14584 1.14791 1.15133 1.15422 1.15552 1.15827 1.16207 1.17134 1.17297 1.17565 1.17702 1.18102 1.18614 1.18843 1.19734 1.20436 1.21225 1.21462 1.21896 1.22250 1.22767 1.23302 1.23646 1.24099 1.24640 1.25361 1.25850 1.26915 1.27184 1.27770 1.28258 1.29195 1.31054 1.31149 1.31402 1.32211 1.32431 1.32891 1.33746 1.34187 1.35084 1.36535 1.36900 1.38228 1.38777 1.39268 1.40307 1.41135 1.41290 1.42314 1.43579 1.44140 1.44881 1.45789 1.46419 1.47085 1.48203 1.49247 1.50425 1.51300 1.51712 1.52580 1.53981 1.55504 1.57301 1.57524 1.58355 1.59678 1.60280 1.61148 1.61893 1.62125 1.62427 1.62798 1.63431 1.64855 1.65762 1.67073 1.67244 1.67986 1.68981 1.70409 1.71513 1.72831 1.73943 1.74384 1.74862 1.76088 1.77268 1.77624 1.79695 1.81509 1.82807 1.83492 1.83556 1.84396 1.84719 1.85408 1.87078 1.87156 1.89587 1.91918 1.92321 1.94227 1.95419 1.96423 1.98763 2.00049 2.01201 2.02228 2.03936 2.04960 2.05074 2.05377 2.06439 2.06835 2.08454 2.08855 2.09804 2.10438 2.10898 2.11417 2.11864 2.12546 2.13388 2.13777 2.14236 2.15033 2.15704 2.16266 2.17239 2.18236 2.19043 2.19373 2.19543 2.20099 2.20377 2.20986 2.21863 2.22053 2.23481 2.24220 2.24908 2.25229 2.26116 2.27467 2.27928 2.29261 2.29907 2.30317 2.32261 2.32626 2.33566 2.34314 2.34705 2.35460 2.36451 2.37287 2.38299 2.38446 2.39545 2.40329 2.41572 2.42273 2.42560 2.43823 2.44429 2.46064 2.47421 2.47719 2.49354 2.49566 2.49757 2.50618 2.51250 2.51682 2.52935 2.53785 2.53985 2.54226 2.55267 2.57023 2.57505 2.58581 2.59533 2.60833 2.61717 2.62743 2.63893 2.64203 2.64635 2.65722 2.66578 2.68175 2.68395 2.69283 2.69897 2.71224 2.72158 2.73175 2.73963 2.74606 2.75837 2.76866 2.78335 2.79998 2.82337 2.83077 2.83308 2.83893 2.84953 2.85269 2.87474 2.89569 2.90014 2.92000 2.92575 2.93184 2.95162 2.95478 2.96053 2.96927 2.97349 2.98419 2.99003 2.99847 3.00463 3.01676 3.02610 3.03301 3.03836 3.05414 3.06573 3.08127 3.08463 3.09915 3.12071 3.13008 3.15329 3.16471 3.17149 3.17743 3.20779 3.21545 3.23642 3.25170 3.26395 3.27265 3.29556 3.33399 3.36001 3.36980 3.38639 3.40021 3.41677 3.42033 3.44772 3.48102 3.49045 3.56383 3.60296 3.62390 3.63179 3.63825 3.68155 3.88707 4.23973 4.32499 4.37985 4.39709 4.40459 4.44272 4.45876 4.47937 4.53077 4.54121 4.55979 4.57426 4.61340 4.62583 4.65613 4.66591 4.71060 4.71147 4.72037 4.72464 4.75471 4.77779 4.79465 4.82487 4.86170 4.94386 4.96626 4.99305 5.03959 5.04749 5.05177 5.06462 5.12213 5.21702 5.25731 5.41818
10.28092
2.6037 5.3525 2.9912
6.6615
|XX|YY|ZZ|XY|XZ|YZ|
-189.5026 -205.5882 -216.9856 -14.7517 -4.8953 1.2346
|XX|YY|ZZ|XY|XZ|YZ|
14.5229 -1.5627 -12.9602 -14.7517 -4.8953 1.2346
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-123.4422 -11.6788 51.0851 62.7496 52.9074 -30.1608 7.3706 38.8641 29.2330 6.4412
|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|
8.3117 15.9480 24.4531 28.3757 28.7910 38.0514 39.7111 44.0580 53.2294 58.4695 59.4065 64.3906 81.8081 91.5175 107.8465 113.1638 133.9390 143.3988 154.4562 164.4242 184.0316 196.7312 209.1872 223.7261 247.6717 264.4583 273.3996 278.4671 292.3645 306.2796 315.7185 335.3702 367.4692 384.6622 406.4142 423.0230 434.8929 442.8707 449.2093 481.3876 483.2380 497.5322 526.2432 530.7304 541.7498 560.5503 569.0292 577.3734 592.9390 603.6670 636.8365 649.2466 657.5764 676.8363 691.6820 695.5866 701.8212 714.5226 729.7015 746.5041 751.0758 790.7006 799.9810 807.8984 823.8745 847.1920 855.1171 885.5220 888.2194 890.2582 901.9848 912.6661 919.2838 933.7668 943.7569 947.8757 966.2032 972.4728 991.2923 1000.9611 1021.9475 1031.3059 1034.5107 1060.9143 1064.7073 1067.0860 1075.8197 1093.5368 1116.9059 1132.3815 1132.6190 1135.4354 1144.7485 1175.7169 1181.4397 1189.9555 1206.8233 1208.1220 1213.7615 1216.3079 1259.3709 1271.5055 1274.2305 1294.9525 1303.6286 1319.6939 1322.8949 1328.1697 1339.4161 1348.3341 1356.1520 1365.8477 1372.8913 1384.1624 1402.7932 1414.4956 1433.4635 1442.3815 1449.0651 1458.3522 1475.1670 1476.0375 1482.4673 1494.7041 1516.1455 1525.9148 1542.2497 1553.5452 1570.7195 1584.4290 1598.3749 1605.9853 1618.1368 1628.3392 1630.2567 1634.6447 1645.0184 1645.6283 1671.6597 1672.7039 1712.1227 1730.4865 1747.1162 1755.9582 1785.2666 1815.5715 1817.5044 1822.6985 1831.8627 1906.9634 1941.9524 1960.2379 3188.0338 3198.0323 3211.8647 3218.8268 3234.7948 3248.2649 3249.2347 3260.2939 3268.4023 3275.1709 3281.7408 3301.2497 3308.2165 3322.9207 3338.6429 3399.2622 3422.8194 3426.6703 3438.0931 3455.8314 3821.9356 3843.2429 3874.6313 3944.9157 3976.8144
2.5544 6.1499 6.0471 4.3563 6.4621 2.8778 3.1669 4.4053 5.6623 4.4631 6.3441 6.5361 7.7553 4.6707 5.3598 2.8311 4.4780 2.2436 2.0344 3.1713 7.3436 6.8027 4.9339 6.4774 7.3094 3.5729 5.4177 5.1537 2.4420 4.0000 1.8312 5.2516 5.2791 5.7058 4.8948 5.3150 6.4918 6.1290 8.0501 2.6987 4.0893 4.3645 4.0966 1.6693 3.6372 2.8363 1.2923 3.6869 1.8792 2.2287 2.0537 2.8066 3.1171 2.7085 3.2997 4.5898 4.4087 5.1940 4.7054 5.2489 5.0935 4.1731 6.7486 2.8352 6.8766 1.9836 6.3046 6.1775 1.6065 6.6931 6.5362 2.7914 1.5977 1.6351 3.0873 10.1901 2.5245 2.3283 1.6655 2.0662 2.4104 2.4054 2.8097 2.7091 1.2614 1.3717 2.7232 1.8365 1.8057 2.4659 6.8064 2.3218 3.1200 1.4972 5.2728 4.1275 2.2977 2.7819 3.0294 1.6822 1.7797 2.8058 2.1320 3.1713 3.1063 2.8194 1.4681 1.6284 1.5136 1.2180 1.4746 2.2084 4.6041 1.1625 2.0717 1.5577 1.3255 2.2073 1.5134 1.4400 3.1729 1.4304 1.4097 1.3834 2.9742 2.9812 1.5755 2.0538 1.3290 1.4512 4.9629 3.4574 1.0464 7.9633 1.0823 1.0931 1.0980 1.1006 1.1717 2.8607 1.1367 1.9454 7.9180 3.6023 1.3185 1.5885 6.9583 6.2805 7.1271 11.0344 9.4120 8.4429 1.0720 1.0728 1.0376 1.0646 1.0668 1.0646 1.0991 1.0960 1.1027 1.1013 1.0980 1.1024 1.0895 1.0837 1.1083 1.0924 1.0944 1.0952 1.0968 1.1010 1.0461 1.0457 1.0783 1.1048 1.1075
0.0001 0.0009 0.0021 0.0021 0.0032 0.0025 0.0029 0.0050 0.0095 0.0090 0.0132 0.0160 0.0306 0.0230 0.0367 0.0214 0.0473 0.0272 0.0286 0.0505 0.1465 0.1551 0.1272 0.1910 0.2642 0.1472 0.2386 0.2355 0.1230 0.2211 0.1075 0.3480 0.4200 0.4974 0.4763 0.5604 0.7234 0.7083 0.9571 0.3685 0.5626 0.6365 0.6684 0.2770 0.6289 0.5251 0.2465 0.7242 0.3893 0.4785 0.4907 0.6970 0.7941 0.7310 0.9301 1.3084 1.2794 1.5624 1.4762 1.7234 1.6929 1.5372 2.5446 1.0903 2.7501 0.8388 2.7162 2.8540 0.7467 3.1254 3.1331 1.3699 0.7955 0.8400 1.6201 5.3942 1.3886 1.2973 0.9643 1.2197 1.4832 1.5074 1.7717 1.7965 0.8425 0.9202 1.8570 1.2939 1.3272 1.8630 5.1444 1.7636 2.4089 1.2194 4.3362 3.4435 1.9716 2.3923 2.6295 1.4663 1.6630 2.6726 2.0396 3.1333 3.1103 2.8930 1.5137 1.6925 1.5999 1.3047 1.5978 2.4274 5.1129 1.3123 2.4019 1.8363 1.6048 2.7056 1.8723 1.8045 4.0681 1.8362 1.8254 1.8210 4.0281 4.0898 2.2079 2.9204 1.9319 2.1465 7.4704 5.2540 1.6143 12.4404 1.6948 1.7210 1.7506 1.7561 1.9292 4.7158 1.9633 3.4324 14.2400 6.5441 2.4759 3.0851 13.5426 12.2935 14.0912 23.6419 20.9127 19.1144 6.4195 6.4644 6.3066 6.4985 6.5769 6.6179 6.8366 6.8639 6.9401 6.9602 6.9674 7.0785 7.0254 7.0499 7.2784 7.4368 7.5541 7.5767 7.6388 7.7472 9.0034 9.1000 9.5374 10.1302 10.3196
0.0742 0.0713 0.4969 1.9541 0.2571 0.3578 1.1532 0.2696 0.3655 0.7387 0.8256 1.7692 4.0441 1.1657 3.4860 4.8080 1.1641 0.8063 1.8889 1.2020 5.1386 5.1481 4.5794 3.7378 7.4620 8.7896 14.1471 4.9646 103.1851 12.0738 151.5907 16.2324 1.7747 4.3873 0.8647 3.5640 2.6222 7.6513 10.6579 3.8980 2.9047 2.2117 15.5457 204.9414 28.1078 106.9822 43.8973 50.6267 69.4896 67.5648 10.6951 19.9710 8.5274 0.8553 1.1155 20.3818 1.9467 2.6007 65.3754 7.2755 6.5077 10.0807 4.5767 45.4471 3.1449 32.9462 4.7514 12.3358 3.3315 35.7780 20.4455 17.8989 45.3822 40.4690 0.4140 29.6508 11.9136 2.1786 21.6775 9.8328 8.2472 6.0677 6.7924 18.6259 1.2587 3.1661 7.7457 1.3214 22.1829 15.2636 60.1685 4.9811 5.0739 2.0833 104.4512 86.0655 29.2484 19.8223 11.6035 13.0513 44.4666 104.5962 113.3516 70.0791 158.6933 15.7140 1.2613 7.4900 22.7838 11.7262 43.0880 70.8529 66.5147 0.6806 241.1676 1.9929 12.1490 718.9278 60.3208 24.8952 53.6159 10.1684 0.0108 1.4336 120.1957 34.3945 23.9982 124.6448 15.6345 9.1294 53.5143 54.3004 6.0661 45.9055 0.0900 1.9041 3.5671 1.9100 24.2808 383.1652 0.1689 409.6209 52.1218 106.9943 284.9917 286.9990 16.0141 13.0265 1.5570 167.8303 248.5137 623.6944 19.6338 49.9817 27.4783 23.7906 70.5224 145.6954 17.7776 13.0321 18.9356 54.1888 41.7768 20.5737 18.6235 1.7207 56.5867 5.6472 2.2160 0.3129 9.1047 0.8946 114.9346 92.1173 33.9679 148.4791 95.9444
0.3536 2.8958 0.7058 2.2349 1.7973 1.3264 0.8112 1.4141 2.9382 0.6809 0.9549 1.5543 1.1295 0.9936 0.1039 0.3613 0.1177 0.5355 0.5398 0.5060 0.8149 0.9646 1.7533 0.4503 1.4825 1.5158 2.7141 2.3193 0.9664 2.6489 1.1132 2.2403 1.4088 1.3303 0.9754 3.0901 3.1258 1.9082 4.1255 3.8688 0.9013 1.0758 1.0688 5.1533 7.5619 0.9524 1.9772 3.7349 4.2073 1.9272 2.4325 6.9272 3.8252 2.4308 1.1570 2.7033 4.7162 5.4512 0.8398 0.7452 4.2629 1.5046 3.7438 1.1505 4.0491 1.0664 3.4987 5.7862 0.8718 1.7753 17.5631 2.9487 1.5650 1.5097 23.8434 1.5020 1.7323 1.8043 4.9003 3.0362 1.3123 2.3460 0.8508 6.2175 1.5780 2.3045 1.5249 13.6795 3.2950 6.1585 0.7035 9.5442 9.3949 0.4864 1.4103 7.8742 5.1502 10.2965 3.0413 1.8065 1.7027 3.0245 3.9222 1.8765 1.6763 19.3620 2.1851 5.7494 6.8791 6.0048 13.0434 1.7156 1.2866 8.9465 5.3546 3.5150 2.9657 5.0737 7.1042 6.9713 17.5654 3.7854 0.2373 5.1643 7.0113 7.9723 2.2084 14.6659 10.4691 6.8251 53.0482 15.6559 21.8747 289.9294 26.2145 14.9374 6.3652 4.1269 7.3208 2.0214 24.0916 2.8940 123.6435 36.8277 9.0181 7.3222 8.0421 8.2660 13.5954 27.8610 3.0812 27.7134 15.9853 67.2740 150.8074 39.8875 145.6853 177.6584 32.0965 118.8868 75.0389 102.9651 50.4484 91.4507 32.7551 138.8978 128.4838 81.4480 75.4404 35.3760 98.3170 83.1579 128.7633 118.3379 32.3588 24.1365 58.4462
0.7383 0.7481 0.6777 0.7416 0.7073 0.7496 0.7432 0.7421 0.7477 0.7455 0.7445 0.6495 0.6151 0.7152 0.7397 0.4650 0.6133 0.2732 0.7055 0.4173 0.3739 0.3184 0.6689 0.7458 0.7475 0.1529 0.3018 0.6993 0.7147 0.7090 0.3843 0.6975 0.7035 0.3772 0.6426 0.6507 0.5187 0.6965 0.6666 0.0715 0.7410 0.6971 0.7295 0.5078 0.2913 0.7331 0.6534 0.6005 0.7417 0.5011 0.4054 0.7479 0.7135 0.7344 0.5019 0.2721 0.4630 0.6166 0.4107 0.1565 0.1939 0.4377 0.2272 0.5701 0.6109 0.6519 0.3164 0.1263 0.6938 0.3402 0.0991 0.7500 0.7487 0.4416 0.0948 0.6587 0.4040 0.7476 0.7430 0.1367 0.5228 0.7003 0.6748 0.3635 0.7489 0.7413 0.7487 0.2434 0.1575 0.4294 0.6135 0.7341 0.1013 0.7162 0.6575 0.1808 0.1641 0.2007 0.3903 0.2454 0.6397 0.6459 0.2155 0.4093 0.7409 0.7490 0.7157 0.5444 0.5701 0.7006 0.7340 0.4659 0.7090 0.7291 0.4542 0.7159 0.6910 0.4154 0.4137 0.7466 0.0667 0.1853 0.6326 0.7468 0.4129 0.4939 0.7268 0.7469 0.6720 0.7487 0.3888 0.6441 0.7409 0.2117 0.7500 0.6735 0.6656 0.7107 0.6482 0.3338 0.4935 0.5364 0.2023 0.3741 0.5301 0.2922 0.6634 0.6474 0.7406 0.1717 0.4145 0.1252 0.3126 0.2509 0.0149 0.7499 0.1191 0.1700 0.4271 0.3100 0.7248 0.5427 0.6804 0.6886 0.1102 0.1985 0.5282 0.4542 0.1592 0.2644 0.5046 0.1423 0.1555 0.2072 0.1458 0.7043 0.5827
0.8495 0.8559 0.8079 0.8516 0.8285 0.8569 0.8527 0.8520 0.8556 0.8542 0.8535 0.7875 0.7617 0.8339 0.8504 0.6348 0.7603 0.4292 0.8273 0.5888 0.5442 0.4830 0.8016 0.8544 0.8555 0.2652 0.4636 0.8230 0.8336 0.8297 0.5552 0.8218 0.8259 0.5477 0.7824 0.7884 0.6830 0.8211 0.7999 0.1335 0.8512 0.8215 0.8436 0.6736 0.4511 0.8460 0.7904 0.7504 0.8517 0.6676 0.5769 0.8558 0.8328 0.8468 0.6683 0.4278 0.6330 0.7629 0.5822 0.2706 0.3248 0.6089 0.3702 0.7262 0.7584 0.7892 0.4806 0.2242 0.8192 0.5077 0.1803 0.8571 0.8563 0.6126 0.1732 0.7943 0.5755 0.8555 0.8525 0.2405 0.6866 0.8237 0.8058 0.5332 0.8564 0.8514 0.8563 0.3915 0.2721 0.6008 0.7605 0.8466 0.1840 0.8347 0.7933 0.3063 0.2820 0.3343 0.5615 0.3941 0.7802 0.7849 0.3545 0.5809 0.8511 0.8565 0.8343 0.7050 0.7262 0.8240 0.8466 0.6357 0.8297 0.8433 0.6247 0.8345 0.8172 0.5870 0.5853 0.8549 0.1251 0.3127 0.7749 0.8550 0.5845 0.6612 0.8418 0.8551 0.8038 0.8563 0.5599 0.7835 0.8511 0.3494 0.8571 0.8049 0.7992 0.8309 0.7865 0.5005 0.6609 0.6983 0.3366 0.5446 0.6929 0.4522 0.7976 0.7860 0.8510 0.2931 0.5861 0.2225 0.4763 0.4012 0.0293 0.8571 0.2129 0.2907 0.5986 0.4732 0.8405 0.7036 0.8098 0.8156 0.1985 0.3312 0.6912 0.6247 0.2747 0.4183 0.6707 0.2491 0.2692 0.3433 0.2545 0.8265 0.7364
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
6 6 6 6 6 8 6 1 6 8 7 6 6 6 6 6 7 6 6 6 6 6 6 8 6 8 6 8 6 6 6 7 16 6 8 7 7 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 15.99491 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 31.97207 12.00000 15.99491 14.00307 14.00307 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
12540.1682 27222.0208 29360.6635
0.99987 0.00646 -0.01457 -0.00625 0.99988 0.01448 0.01467 -0.01439 0.99979
1
0.00691 0.00318 0.00295
0.14392 0.06630 0.06147
11.96 22.95 35.18 40.83 41.42 54.75 57.14 63.39 76.59 84.12 85.47 92.64 117.70 131.67 155.17 162.82 192.71 206.32 222.23 236.57 264.78 283.05 300.97 321.89 356.34 380.50 393.36 400.65 420.65 440.67 454.25 482.52 528.71 553.44 584.74 608.64 625.71 637.19 646.31 692.61 695.27 715.84 757.15 763.60 779.46 806.51 818.71 830.71 853.11 868.54 916.27 934.12 946.11 973.82 995.18 1000.79 1009.76 1028.04 1049.88 1074.05 1080.63 1137.64 1150.99 1162.39 1185.37 1218.92 1230.32 1274.07 1277.95 1280.88 1297.75 1313.12 1322.64 1343.48 1357.86 1363.78 1390.15 1399.17 1426.25 1440.16 1470.35 1483.82 1488.43 1526.42 1531.88 1535.30 1547.86 1573.36 1606.98 1629.24 1629.59 1633.64 1647.04 1691.59 1699.83 1712.08 1736.35 1738.22 1746.33 1750.00 1811.95 1829.41 1833.33 1863.15 1875.63 1898.75 1903.35 1910.94 1927.12 1939.95 1951.20 1965.15 1975.28 1991.50 2018.31 2035.14 2062.43 2075.27 2084.88 2098.24 2122.44 2123.69 2132.94 2150.55 2181.40 2195.45 2218.95 2235.21 2259.92 2279.64 2299.70 2310.65 2328.14 2342.82 2345.58 2351.89 2366.81 2367.69 2405.15 2406.65 2463.36 2489.78 2513.71 2526.43 2568.60 2612.20 2614.98 2622.46 2635.64 2743.70 2794.04 2820.35 4586.87 4601.26 4621.16 4631.17 4654.15 4673.53 4674.92 4690.84 4702.50 4712.24 4721.69 4749.76 4759.79 4780.94 4803.56 4890.78 4924.67 4930.21 4946.65 4972.17 5498.91 5529.57 5574.73 5675.85 5721.75
0.516552
0.548225
0.549169
0.446958
-2041.792549
-2041.760876
-2041.759932
-2041.862143
3.428174D-04
MUNgauss
RevisionA2.0
retrievium
18-Jul-2020
DUDE Cc1ccc(o1)[C@@H](C(=O)NC2CCCC2)N(c3ccc4c(c3)OCO4)C(=O)c5c(c(ns5)C(=O)N)N C12714674
RHF
6-31G(d)
(6D,10F)
C1
511.152556
|X|Y|Z|
64.236624 55.148798 109.111561
72.844457
29
|36.858105|
|12.789824|36.858105|
|7.322031|14.222361|36.858105|
|5.141534|8.565622|13.223191|36.858105|
|5.326057|8.700849|8.554140|14.186468|36.858105|
|7.881090|14.111373|8.663776|8.663167|14.113798|73.516695|
|3.936528|5.307226|5.114248|7.253315|12.611273|13.948809|36.858105|
|3.675807|4.775921|4.621255|6.200707|9.037820|11.730654|17.678468|0.500000|
|3.102032|3.986825|4.164708|5.923069|7.330251|8.950760|12.313007|0.256785|36.858105|
|2.660629|3.268333|3.367473|4.443606|5.228955|7.108318|8.084240|0.218196|15.856856|73.516695|
|3.028361|3.900664|4.294762|6.160533|6.543563|8.175993|7.676269|0.165158|14.197139|15.056641|53.358707|
|2.486908|3.049068|3.362054|4.389508|4.386912|6.069622|4.938568|0.118584|7.741900|11.974566|17.877368|36.858105|
|2.370884|2.883476|3.311801|4.189648|3.826807|5.439296|3.909260|0.097526|5.232284|8.262987|10.419807|12.434807|36.858105|
|2.016715|2.366413|2.638802|3.147099|2.965182|4.430939|3.071478|0.078096|3.925855|6.627181|6.934736|7.855873|12.372532|36.858105|
|1.978663|2.297163|2.481660|2.935011|2.897913|4.393452|3.102513|0.077634|3.997596|6.853018|6.924103|7.892206|7.714305|12.250620|36.858105|
|2.283580|2.706243|2.892701|3.534452|3.615679|5.339825|3.997120|0.095733|5.463508|8.883588|10.314571|12.432470|7.947209|7.720811|12.392027|36.858105|
|3.780853|4.657234|4.137105|5.048200|7.690928|12.274155|13.037522|0.257763|7.742455|11.282581|7.724658|4.119302|3.259232|2.715825|2.865969|3.696337|53.358707|
|3.467929|4.117377|3.725087|4.389749|5.950653|9.863437|7.668254|0.158245|6.503654|9.537322|7.688149|4.283238|3.330922|2.845485|3.132134|4.191092|18.025860|36.858105|
|3.915839|4.499381|3.925895|4.313722|5.560358|10.314481|5.767078|0.124664|4.854018|7.123391|6.410640|3.709779|3.071954|2.655580|2.892514|3.747914|10.666950|13.823167|36.858105|
|3.276254|3.596736|3.270960|3.497763|4.106250|7.469220|4.179079|0.095385|3.898595|5.964419|5.477266|3.431785|2.906686|2.612502|2.924283|3.726701|6.951798|7.861839|13.586917|36.858105|
|2.691927|2.968003|2.795818|3.066926|3.525082|6.102811|3.797257|0.088454|3.826363|6.083384|5.418435|3.592736|2.967648|2.754644|3.230524|4.169369|6.216030|6.970016|8.085813|13.970053|36.858105|
|2.532245|2.849605|2.719412|3.092644|3.618423|6.006073|4.217065|0.098405|4.495492|7.394884|6.121978|4.101988|3.195749|2.965110|3.570723|4.800415|7.052575|8.093333|6.986703|7.935484|13.768266|36.858105|
|2.771230|3.206505|3.034610|3.573683|4.423172|7.109100|5.717601|0.129129|6.042812|9.868669|7.401148|4.566509|3.404034|3.022938|3.509660|4.822790|10.553338|13.565754|7.862654|6.728230|7.919801|13.989778|36.858105|
|2.149504|2.382729|2.314169|2.604537|2.933617|4.864354|3.363663|0.081819|3.717142|6.432386|5.159344|3.755999|2.994828|2.925186|3.665571|4.659694|5.291505|5.197351|4.682966|5.400933|8.536687|14.016469|7.766190|73.516695|
|2.053045|2.226708|2.154819|2.357343|2.602721|4.433472|2.846919|0.069857|3.036351|5.166633|4.304379|3.141162|2.647160|2.627830|3.230880|3.871819|4.415225|4.229613|4.230526|5.369174|8.615714|8.614747|5.374041|24.082558|36.858105|
|2.313135|2.497846|2.392193|2.579587|2.853006|4.950540|3.017628|0.072647|3.112944|5.098204|4.486690|3.153905|2.699367|2.611597|3.114600|3.798199|4.707495|4.679594|5.196668|7.756387|14.048424|8.537881|5.400425|14.941568|13.519692|73.516695|
|3.352790|3.850652|3.386698|3.894403|5.336591|9.388555|7.633731|0.209227|5.507565|9.398539|5.686635|3.320915|2.710772|2.335572|2.464904|3.043754|18.812333|7.950935|5.659994|4.143283|3.845278|4.384358|6.135767|6.205349|2.946408|5.422029|36.858105|
|2.906462|3.205848|2.849963|3.190539|4.102398|7.341455|5.366919|0.144206|4.465279|7.939011|4.896022|3.009782|2.466477|2.187310|2.356475|2.879825|11.550903|7.179014|5.311476|4.160586|4.020359|4.684657|6.368939|6.717195|3.174766|5.720039|15.850802|73.516695|
|3.345392|3.774468|3.319221|3.725783|4.894290|8.842935|6.356969|0.212326|4.621297|8.159013|4.854003|2.902761|2.463631|2.123287|2.180750|2.599357|10.419525|5.047565|4.121149|3.207708|2.973872|3.275827|4.195233|4.900927|2.396837|4.390184|12.821939|14.626879|36.858105|
|2.754174|3.001702|2.711538|2.986742|3.659245|6.547847|4.519359|0.148347|3.716442|6.942832|4.038170|2.532454|2.180011|1.921753|1.976437|2.299458|6.991042|3.894561|3.272279|2.695004|2.571656|2.846606|3.510205|4.426192|2.179606|3.910751|7.612014|11.903977|13.927277|36.858105|
|2.710166|2.895466|2.629206|2.820823|3.324002|6.051037|3.815987|0.126891|3.171370|5.835052|3.558436|2.258660|2.002767|1.767667|1.785622|2.036613|5.441421|3.140322|2.767161|2.323147|2.197587|2.373511|2.825790|3.747601|1.883096|3.401179|5.119165|8.021207|8.297861|13.103128|36.858105|
|3.138092|3.350869|3.002163|3.162357|3.713727|6.939771|4.046833|0.136480|3.233104|5.738146|3.664068|2.289450|2.058598|1.793864|1.788575|2.040567|5.510782|3.135694|2.829557|2.350154|2.179671|2.312614|2.737958|3.618690|1.833839|3.361965|4.844202|7.221043|7.726433|8.195632|14.847573|53.358707|
|4.076594|4.582622|3.912154|4.185141|5.334172|10.397841|5.760447|0.198246|4.074478|6.839056|4.508737|2.686944|2.380380|2.026710|2.023146|2.365948|7.759460|4.052746|3.632728|2.870069|2.588172|2.730006|3.317656|4.137942|2.082707|3.887371|6.572977|8.703269|10.950848|7.490661|7.848061|15.843988|388.023441|
|2.268620|2.376699|2.198822|2.329035|2.644641|4.783118|2.962635|0.095170|2.597871|4.847755|3.000841|1.961870|1.765408|1.585504|1.599864|1.790173|4.180879|2.551990|2.289873|1.983605|1.903153|2.047764|2.372482|3.310664|1.680813|3.006331|3.747742|6.271154|5.100466|7.287996|12.682259|10.764942|35.071943|36.858105|
|2.041460|2.134452|1.986558|2.112845|2.390924|4.289796|2.708160|0.085101|2.440183|4.620364|2.836694|1.882046|1.686440|1.532981|1.561177|1.739343|3.895754|2.440189|2.180771|1.916050|1.864477|2.021045|2.323693|3.308439|1.678442|2.968638|3.510875|6.155360|4.461952|6.452260|8.063106|7.423290|28.313566|15.823334|73.516695|
|2.203317|2.281295|2.127298|2.216106|2.454940|4.464394|2.654903|0.084739|2.342194|4.314569|2.758047|1.814313|1.662385|1.494395|1.491324|1.650819|3.640529|2.253549|2.063348|1.803421|1.721514|1.828825|2.088031|2.971442|1.524404|2.741204|3.112454|5.154843|4.070284|5.060419|7.939281|9.579353|31.227738|14.216430|15.093620|53.358707|
|2.357540|2.546600|2.340529|2.581328|3.088054|5.434360|3.822627|0.119157|3.388794|6.561570|3.746641|2.423587|2.072558|1.864155|1.946874|2.249221|6.036331|3.636540|3.032283|2.579841|2.538728|2.867428|3.492723|4.566944|2.232454|3.914562|6.347373|11.929140|7.801559|14.073503|7.701672|7.232728|34.942662|6.245393|11.983351|5.934738|53.358707|
|17.559522|8.936563|5.787871|4.479205|4.826975|12.473390|3.788386|0.102179|2.950540|4.598917|3.808067|2.315768|2.190371|1.877941|1.847839|2.121499|5.039985|3.288121|3.589920|2.990446|2.503582|2.394593|2.648260|3.636772|1.944113|3.838897|3.440502|5.287441|3.587859|2.969348|2.993402|4.845932|32.918024|2.488422|3.927002|3.314958|3.397625|0.500000|
|17.552177|8.923965|5.804137|4.482174|4.819754|12.398279|3.738170|0.094716|2.989442|4.569163|4.007085|2.436644|2.300731|1.982261|1.975921|2.291890|5.155730|3.639133|4.343185|3.681409|2.931437|2.683366|2.885002|4.018177|2.187532|4.462034|3.356395|5.296629|3.227916|2.668639|2.571900|3.946646|26.391144|2.166448|3.512427|2.832219|3.161392|0.301759|0.500000|
|17.598639|8.989261|6.840683|4.618687|4.421563|10.202933|3.350348|0.087963|2.763514|4.261661|3.750622|2.317505|2.264166|1.939951|1.881919|2.133923|4.304304|2.955896|3.303490|2.880561|2.415834|2.269020|2.442130|3.486426|1.889892|3.769746|2.833033|4.443553|2.844992|2.410487|2.403943|3.763202|24.345743|2.058292|3.307731|2.758490|2.849848|0.300589|0.300766|0.500000|
|6.319231|8.834309|17.797053|8.447463|5.836360|10.473728|4.017031|0.103714|3.486751|5.177777|5.008155|3.036079|3.114532|2.524840|2.337131|2.647520|4.575528|3.112451|3.296499|2.870021|2.493417|2.409705|2.627286|3.722351|1.975082|3.884519|2.845968|4.367710|2.816661|2.373784|2.335622|3.608166|23.416023|1.997600|3.223457|2.664609|2.828780|0.140802|0.141504|0.189543|0.500000|
|4.036247|5.845567|8.459355|17.812260|8.816850|10.473601|6.261455|0.155066|6.080304|8.226023|9.341311|5.035200|5.094320|3.616375|3.229070|3.824337|5.957427|3.913566|3.744513|3.165333|2.879678|2.952890|3.373909|4.525681|2.293260|4.389924|3.467872|5.162954|3.327964|2.754890|2.610542|3.914106|25.760328|2.196783|3.571938|2.856307|3.304704|0.100314|0.100263|0.105134|0.193792|0.500000|
|3.402981|4.504563|5.057095|7.386880|7.521557|9.300842|7.356363|0.152143|9.477853|10.898213|26.058890|9.040111|6.876342|4.699260|4.652614|6.684463|7.639268|5.841266|5.300365|4.501452|4.241640|4.499531|5.217578|6.578089|3.193254|6.162779|4.031825|6.172547|3.434742|2.824095|2.514990|3.578629|23.393730|2.118065|3.542253|2.668814|3.528599|0.084965|0.092463|0.085790|0.118207|0.218958|0.500000|
|2.299227|2.780016|3.020193|3.883828|3.967584|5.571580|4.704980|0.119238|7.580623|14.148192|12.715760|17.636237|8.843635|6.823671|6.893433|8.857853|5.382029|3.955831|3.330364|3.058122|3.236375|3.799068|4.331031|6.349077|2.942487|5.102580|3.317923|5.375679|2.946901|2.621583|2.331494|3.174045|19.077082|2.038279|3.495822|2.554217|3.457670|0.060501|0.062256|0.059498|0.076049|0.122464|0.180463|0.500000|
|2.342086|2.856293|3.336437|4.245788|3.769118|5.330593|3.819825|0.098892|5.001281|8.131502|8.979848|8.697275|17.568307|8.635591|5.640523|5.658729|4.221574|3.044909|2.795617|2.599125|2.614721|2.812957|3.053100|4.678425|2.335956|4.224284|2.625911|4.205381|2.453361|2.185487|2.036777|2.867892|17.171181|1.801305|3.042270|2.326092|2.807175|0.060604|0.062154|0.062519|0.088087|0.149686|0.162451|0.216450|0.500000|
|2.567891|3.149729|3.705724|4.635809|4.054594|5.800587|3.888359|0.095042|4.856130|7.299327|9.826179|8.861072|17.501875|8.771139|6.349408|6.885143|4.427156|3.370503|3.230278|3.078536|3.065940|3.181155|3.333988|5.206175|2.650175|4.947128|2.668341|4.301505|2.420200|2.119587|1.957474|2.768707|16.926476|1.719291|2.905803|2.213530|2.717306|0.064744|0.069349|0.068604|0.097869|0.157599|0.211068|0.174532|0.302320|0.500000|
|1.867463|2.173415|2.411432|2.855203|2.704038|4.068722|2.838719|0.074033|3.606768|6.354846|5.974785|6.394468|8.774183|17.565915|8.723858|5.919970|3.418466|2.578125|2.381421|2.324224|2.450660|2.664320|2.747363|4.724249|2.381473|4.146634|2.206029|3.683770|2.036159|1.868384|1.729265|2.377554|13.822388|1.565015|2.698195|2.013115|2.480768|0.048811|0.050717|0.050012|0.064372|0.091039|0.109890|0.178417|0.221423|0.175728|0.500000|
|1.954777|2.268388|2.542991|2.947024|2.728937|4.160866|2.741529|0.069862|3.340294|5.567211|5.774447|5.739369|8.725808|17.576542|8.643224|5.931675|3.335492|2.578996|2.473274|2.469464|2.577075|2.694189|2.696024|4.735826|2.465086|4.415306|2.120829|3.544739|1.941468|1.761437|1.634680|2.269827|13.355256|1.473652|2.530663|1.902967|2.320046|0.050300|0.053496|0.052807|0.068848|0.093405|0.114804|0.138174|0.190749|0.223873|0.304175|0.500000|
|1.829094|2.103030|2.245904|2.638606|2.644262|4.045354|2.896305|0.073974|3.726119|6.728378|6.024838|6.517309|5.996037|8.733848|17.561085|8.799957|3.688817|2.924642|2.655045|2.671292|2.984905|3.381464|3.347543|6.371476|3.115177|5.161570|2.387312|4.103200|2.124871|1.955097|1.763225|2.379240|13.860923|1.592975|2.783974|2.015708|2.656187|0.047968|0.050673|0.048264|0.058737|0.079967|0.109562|0.184068|0.135668|0.135296|0.229367|0.180629|0.500000|
|1.893247|2.165297|2.323209|2.674287|2.634361|4.091181|2.760649|0.069068|3.389449|5.751536|5.720819|5.716823|5.854594|8.636276|17.576757|8.716313|3.550607|2.899519|2.759700|2.878911|3.208152|3.429026|3.233434|6.405887|3.318622|5.706218|2.262507|3.888877|2.002345|1.821505|1.652357|2.254821|13.278136|1.488369|2.587924|1.894189|2.448183|0.048950|0.052977|0.050302|0.061371|0.080375|0.112435|0.138871|0.125468|0.150568|0.182495|0.223120|0.304039|0.500000|
|2.441536|2.892860|3.087548|3.709271|3.768210|5.651833|3.971712|0.092913|5.043830|7.747681|9.693214|8.863569|6.924985|6.432597|8.768208|17.507804|5.087471|4.417011|4.178553|4.308048|4.775250|5.130265|4.891139|8.527115|4.175535|7.709399|3.020684|5.080231|2.558601|2.237983|1.988862|2.736684|16.772715|1.741813|2.996714|2.193431|2.952715|0.062085|0.068879|0.063399|0.078513|0.109211|0.202457|0.174592|0.139457|0.197353|0.135427|0.155026|0.175009|0.221439|0.500000|
|2.203485|2.576199|2.678626|3.229240|3.440098|5.180684|3.976800|0.095780|5.382049|9.268803|8.883257|8.686374|5.652575|5.616846|8.647459|17.591177|5.276071|4.529232|3.895850|3.909169|4.626912|5.808362|5.733249|10.540434|4.539841|7.478986|3.246123|5.596910|2.709903|2.415090|2.102406|2.824090|17.003896|1.849364|3.223961|2.296904|3.274428|0.057481|0.061900|0.056715|0.067605|0.094210|0.157313|0.215956|0.124707|0.139060|0.133121|0.126289|0.220737|0.192622|0.302457|0.500000|
|4.951327|5.621207|4.536703|4.711687|6.182329|13.232992|5.702904|0.125934|4.440395|6.493975|5.822945|3.347758|2.878594|2.465527|2.605522|3.268520|9.890464|8.998544|17.771446|8.878224|5.715777|5.015504|5.627188|6.590110|3.451320|7.400630|5.446698|8.666535|4.229841|3.299467|2.859467|4.089663|28.249645|2.345170|3.912609|2.905231|4.033703|0.123472|0.158902|0.110970|0.103538|0.108451|0.136273|0.083911|0.074227|0.085186|0.061824|0.064505|0.066445|0.069170|0.100461|0.091828|0.500000|
|3.316593|3.502451|3.169531|3.247477|3.672288|6.911627|3.556377|0.083324|3.296352|5.092242|4.695738|3.007227|2.651722|2.409536|2.652877|3.251327|5.641766|5.603588|8.793190|17.748774|8.934973|5.637377|4.878805|7.762851|4.655950|12.158567|3.494387|6.212038|2.837866|2.419809|2.133084|2.963924|18.692050|1.841534|3.156899|2.304424|3.141249|0.083016|0.106552|0.082102|0.078771|0.081512|0.108273|0.074530|0.066360|0.079164|0.059666|0.064466|0.067172|0.073791|0.104947|0.092454|0.212081|0.500000|
|2.533240|2.930629|2.817351|3.358269|4.095171|6.433894|5.582829|0.133531|6.393119|11.795742|7.285388|4.680263|3.411766|3.054825|3.549615|4.784541|9.634816|8.804961|5.609457|4.880653|5.628798|8.924343|17.773352|12.152977|4.656934|7.759197|6.194678|11.579283|4.342558|3.747102|2.962208|3.821600|23.597563|2.498891|4.395290|2.961431|5.236726|0.068220|0.071899|0.062562|0.068290|0.090112|0.133006|0.131391|0.086293|0.089732|0.078774|0.074404|0.097195|0.088776|0.125621|0.163676|0.123895|0.106334|0.500000|
|1.940292|2.071836|1.985021|2.145763|2.376409|4.115591|2.600689|0.064909|2.714253|4.688830|3.751602|2.714181|2.319498|2.300653|2.758855|3.214253|4.085068|3.800175|3.802230|4.684152|6.738679|6.738933|4.687052|16.566948|17.586339|16.565249|2.824332|5.548084|2.318099|2.140251|1.848551|2.431084|14.245671|1.663536|2.976362|2.048505|3.022773|0.051552|0.057568|0.049629|0.050695|0.057691|0.076941|0.071944|0.057858|0.064300|0.058839|0.060218|0.075098|0.078227|0.094161|0.103102|0.088271|0.116372|0.116383|0.500000|
|1.905629|2.067821|2.032224|2.220720|2.398735|4.050007|2.590861|0.064113|2.816848|4.820218|4.085529|3.094214|2.663020|2.726944|3.427131|3.940495|3.880511|3.573349|3.573434|4.397039|6.286049|6.281846|4.399662|16.604800|17.673369|16.595024|2.587656|4.866225|2.156629|1.976516|1.730339|2.301642|13.543663|1.557508|2.764778|1.936985|2.750551|0.049998|0.056011|0.049270|0.052312|0.060849|0.083932|0.080396|0.064824|0.073898|0.068512|0.071701|0.092108|0.101017|0.117956|0.126967|0.083497|0.110539|0.110520|0.297061|0.500000|
|2.380007|2.457234|2.286312|2.357970|2.596027|4.761552|2.748985|0.088242|2.389891|4.338090|2.824071|1.843370|1.700802|1.517804|1.503653|1.665863|3.702878|2.274831|2.100841|1.826150|1.726879|1.820932|2.079006|2.941054|1.513082|2.741983|3.105131|5.030634|4.094018|4.766740|7.487713|11.054201|34.330317|9.335845|10.823665|26.097292|5.346383|0.073955|0.061615|0.060893|0.058494|0.061675|0.056129|0.052633|0.048764|0.046466|0.041625|0.039545|0.041241|0.038974|0.045360|0.046946|0.061053|0.047804|0.059644|0.041300|0.039283|0.500000|
|1.986229|2.041882|1.918387|1.989739|2.177314|3.948043|2.340252|0.073501|2.104346|3.889117|2.509419|1.671779|1.541408|1.398311|1.396041|1.532117|3.213860|2.030745|1.871805|1.657498|1.591955|1.687575|1.904596|2.769160|1.428229|2.558053|2.712117|4.579273|3.395172|4.139472|5.745689|7.011127|25.415478|9.464494|13.633476|26.077359|5.161175|0.060548|0.052403|0.051242|0.049507|0.052735|0.049568|0.048097|0.044009|0.041846|0.038578|0.036449|0.038642|0.036310|0.041513|0.043528|0.053535|0.043420|0.055153|0.039310|0.037183|0.307172|0.500000|
|2.349112|2.536391|2.322695|2.567433|3.096848|5.455150|3.876394|0.115678|3.477703|6.703965|3.863967|2.503759|2.113531|1.911933|2.027945|2.366429|6.482014|4.045176|3.312954|2.827441|2.817546|3.234423|3.976883|5.126956|2.479765|4.314302|7.042173|15.537173|7.147521|9.506223|5.734786|6.008838|31.473011|4.761041|9.088062|4.874368|26.063696|0.068293|0.065251|0.057768|0.057168|0.066955|0.074377|0.072530|0.057685|0.056606|0.051620|0.048492|0.056499|0.052201|0.063566|0.071346|0.088018|0.069419|0.122724|0.069027|0.061570|0.091708|0.088570|0.500000|
|2.151884|2.289182|2.116503|2.301591|2.687229|4.762856|3.209484|0.099317|2.902849|5.605613|3.292848|2.168910|1.885263|1.713535|1.782214|2.025546|4.909184|3.063087|2.632256|2.289386|2.260469|2.519725|2.974754|4.092501|2.030640|3.548236|4.793717|9.031893|5.796536|9.491843|7.240465|6.677500|30.007245|7.115246|16.103763|6.465391|26.055512|0.063567|0.058840|0.053680|0.052860|0.060561|0.063581|0.063226|0.052340|0.050468|0.046813|0.043766|0.049835|0.045978|0.054284|0.059910|0.071930|0.057683|0.090141|0.056521|0.051482|0.113479|0.117468|0.309842|0.500000|
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