Version2.0
2020-07-31T10:33:33Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
10-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(cc1C)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@H](C)C(C)C C39608159
RHF
6-31G(d)
(6D,7F)
Cc1ccc(cc1C)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@H](C)C(C)C
C01[X(C23H36N3O2)]
186
C1
492
CC([C@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1)C)C)C)C
CC([C@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1)C)C)C)C
CC(C)[C@@H](C)NC(=O)[C@@H]1CN(CC12CC[NH2+]CC2)C(=O)c3ccc(C)c(C)c3
InChIKey=XSXHNZTUZAFPFE-QUCCMNQESA-O
InChI=1S/C23H35N3O2/c1-15(2)18(5)25-21(27)20-13-26(14-23(20)8-10-24-11-9-23)22(28)19-7-6-16(3)17(4)12-19/h6-7,12,15,18,20,24H,8-11,13-14H2,1-5H3,(H,25,27)/p+1/t18-,20+/m1/s1
InChI=1/C23H35N3O2/c1-15(2)18(5)25-21(27)20-13-26(14-23(20)8-10-24-11-9-23)22(28)19-7-6-16(3)17(4)12-19/h6-7,12,15,18,20,24H,8-11,13-14H2,1-5H3,(H,25,27)/p+1/t18-,20+/m1/s1/fC23H36N3O2/h24-25H/q+1
Cc1ccc(cc1C)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@H](C)C(C)C
C01[X(C23H36N3O2)]
186
C01
492
CC([C@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1)C)C)C)C
CC([C@H]([NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][C]([C]([CH]1)C)C)C)C
C[C]1[CH][CH][C]([CH][C]1C)C(=O)N2C[C@@H](C(=O)N[C@H](C)C(C)C)C3(CC[NH2]CC3)C2
InChIKey=JAUCBXQWSMOGBR-QUCCMNQESA-N
InChI=1S/C23H36N3O2/c1-15(2)18(5)25-21(27)20-13-26(14-23(20)8-10-24-11-9-23)22(28)19-7-6-16(3)17(4)12-19/h6-7,12,15,18,20H,8-11,13-14,24H2,1-5H3,(H,25,27)/t18-,20+/m1/s1
InChI=1/C23H36N3O2/c1-15(2)18(5)25-21(27)20-13-26(14-23(20)8-10-24-11-9-23)22(28)19-7-6-16(3)17(4)12-19/h6-7,12,15,18,20H,8-11,13-14,24H2,1-5H3,(H,25,27)/t18-,20+/m1/s1/f/h25H
2753.6035951138
-1204.8583636
1-A
15301.9167
105
387
492
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.01786 0.02643 0.06704 0.07045 0.09434 0.10255 0.11553 0.12583 0.12859 0.13900 0.14550 0.14900 0.15233 0.16096 0.16935 0.17145 0.17653 0.17905 0.18825 0.19174 0.19544 0.20283 0.20765 0.21290 0.21523 0.22189 0.22400 0.22970 0.23096 0.23804 0.24131 0.24687 0.25038 0.25363 0.25529 0.25781 0.26315 0.26690 0.27054 0.27396 0.27726 0.27773 0.28705 0.29422 0.29541 0.30314 0.30831 0.31837 0.32705 0.33334 0.33650 0.34237 0.35150 0.35252 0.35730 0.36630 0.36966 0.37112 0.39985 0.41485 0.42324 0.42762 0.44331 0.45393 0.46636 0.47535 0.50982 0.53155 0.54940 0.55729 0.57579 0.59098 0.59690 0.59847 0.61335 0.61372 0.61858 0.63339 0.64418 0.64989 0.65544 0.66030 0.66268 0.67293 0.67641 0.67941 0.68628 0.69313 0.69492 0.70554 0.71674 0.72522 0.72536 0.74314 0.75297 0.75831 0.76347 0.76439 0.76619 0.77443 0.78315 0.79084 0.79647 0.80534 0.81330 0.82009 0.82583 0.83316 0.83560 0.84702 0.85365 0.87020 0.87962 0.88664 0.89687 0.90175 0.90599 0.91198 0.91595 0.92235 0.92666 0.93556 0.94033 0.94956 0.95124 0.95662 0.96389 0.96585 0.96781 0.96863 0.97461 0.98252 0.99049 0.99188 0.99940 1.00386 1.00694 1.00959 1.01361 1.02569 1.03053 1.03849 1.04346 1.05459 1.05644 1.05903 1.06828 1.07028 1.07508 1.07952 1.08535 1.08812 1.09474 1.09565 1.10328 1.10645 1.10975 1.11369 1.11917 1.12416 1.12528 1.13058 1.13678 1.14327 1.14925 1.15088 1.15905 1.16859 1.17117 1.17428 1.18107 1.18222 1.19254 1.20111 1.20300 1.20722 1.21944 1.22789 1.22999 1.24108 1.26625 1.27860 1.29315 1.30614 1.31081 1.32627 1.33023 1.34948 1.35342 1.36017 1.37833 1.38936 1.40077 1.41249 1.42293 1.42743 1.43650 1.45737 1.46414 1.47268 1.49717 1.52087 1.53711 1.54393 1.56351 1.56627 1.56728 1.58372 1.59966 1.61364 1.61889 1.64717 1.65592 1.66329 1.67810 1.68492 1.69486 1.70695 1.71050 1.72636 1.74580 1.75144 1.75211 1.78588 1.81940 1.84717 1.86359 1.87447 1.88184 1.88933 1.89906 1.91410 1.93993 1.96378 1.97018 1.97192 1.98093 1.99293 1.99725 2.01492 2.01807 2.02565 2.02578 2.03959 2.04739 2.06229 2.07274 2.07875 2.07972 2.08705 2.09843 2.09972 2.10150 2.11708 2.12332 2.13321 2.14294 2.14778 2.15852 2.16021 2.16930 2.17039 2.17756 2.18697 2.19113 2.20155 2.21199 2.21992 2.23620 2.24224 2.24514 2.25337 2.26314 2.28096 2.28445 2.29711 2.30460 2.31350 2.32148 2.33806 2.34406 2.34988 2.35712 2.36567 2.39101 2.40176 2.41655 2.42803 2.42907 2.43710 2.44177 2.46896 2.47933 2.49964 2.50649 2.51197 2.52381 2.54254 2.54509 2.54950 2.55388 2.55982 2.57054 2.57368 2.58731 2.59467 2.60195 2.60497 2.60786 2.62492 2.63245 2.63723 2.64244 2.64797 2.65635 2.66177 2.66976 2.70268 2.72462 2.74372 2.74666 2.75719 2.76214 2.79015 2.79517 2.80657 2.82773 2.83948 2.86568 2.87744 2.89039 2.91469 2.91941 2.93160 2.94386 2.94859 2.95208 2.96449 2.97707 2.98484 3.02122 3.03516 3.05179 3.07406 3.08768 3.08991 3.11847 3.13505 3.14476 3.18310 3.24560 3.25578 3.29005 3.33127 3.33694 3.45130 3.48399 3.53084 3.77372 4.13577 4.37640 4.44509 4.45133 4.46025 4.47883 4.51394 4.52707 4.53598 4.57641 4.60413 4.61560 4.62266 4.63681 4.64943 4.69692 4.73499 4.75735 4.79065 4.80553 4.81417 4.84448 4.86106 4.93464 4.96268 5.01390 5.12631 5.18871
11.36039
5.3765 11.5141 5.6703
13.9152
|XX|YY|ZZ|XY|XZ|YZ|
-128.5850 -79.3426 -165.0107 29.6337 2.3830 8.9827
|XX|YY|ZZ|XY|XZ|YZ|
-4.2722 44.9701 -40.6979 29.6337 2.3830 8.9827
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-25.8203 381.7849 12.6474 123.4888 -74.8496 62.4528 5.2084 29.1261 34.1344 -10.7012
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-12940.6988 -3195.9248 -1015.2899 262.1375 -170.3201 562.1428 223.9639 12.9816 12.9541 -2847.1350 -2561.0550 -922.2065 4.5711 30.5816 23.4610
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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|
11.4617 22.0428 27.2864 35.0125 53.3180 55.7260 56.5367 84.8835 99.3071 124.2435 127.6391 128.9528 150.1070 161.5834 177.2696 187.8203 195.1010 218.3835 223.3365 235.5302 250.3409 253.6259 265.5150 291.1241 305.0745 322.4852 330.4433 342.0894 347.1930 369.5384 390.9895 398.2308 416.2710 416.5682 456.6526 467.4666 483.5996 491.1579 492.2233 500.9406 529.0579 551.9350 565.8787 570.9521 579.4443 597.4768 658.9091 686.3073 709.6640 766.8781 782.7236 804.8780 812.8725 827.9787 849.2057 860.4070 864.1206 877.9931 889.1454 933.6378 941.1403 948.2880 954.4504 963.3939 980.6028 1012.4177 1017.2599 1031.0910 1032.7416 1047.3197 1048.9305 1063.0549 1080.2902 1085.6382 1090.2142 1096.0183 1098.6292 1104.4616 1113.2967 1132.3042 1140.7122 1155.8061 1158.6685 1161.7332 1182.8189 1207.5627 1230.2099 1233.4711 1238.8201 1252.7663 1268.6027 1285.0205 1299.5083 1301.3032 1308.3997 1317.2490 1326.0579 1329.9202 1333.3180 1344.8280 1356.8267 1381.9359 1390.5823 1419.7478 1430.6807 1439.4536 1447.0696 1448.7111 1462.5336 1479.1815 1499.7423 1504.4812 1511.5478 1531.2890 1535.4414 1542.1345 1545.6175 1553.1590 1559.6692 1562.3854 1564.1816 1565.5403 1568.4833 1573.8657 1577.9754 1579.5640 1582.5045 1624.2252 1631.1836 1632.1174 1635.6646 1636.4231 1638.5441 1638.8123 1639.1972 1641.6229 1645.6475 1648.1484 1651.9511 1653.7321 1665.6836 1665.9372 1670.1801 1676.3617 1713.8069 1764.9365 1813.6806 1827.3943 1892.7866 1917.2363 3158.2370 3195.1350 3202.3003 3203.5850 3206.7572 3207.6757 3210.2153 3210.5429 3238.9069 3260.1106 3263.0799 3263.3522 3266.0791 3268.6223 3269.5810 3272.4393 3276.8842 3281.1957 3288.7445 3288.9317 3290.4817 3293.1811 3295.1613 3306.8087 3318.1260 3324.9496 3333.2096 3339.5147 3356.2325 3369.0900 3370.5372 3391.7152 3393.4492 3669.9963 3733.7001 3867.3869
4.0442 3.4321 3.4032 4.5890 3.9187 4.0713 3.1074 3.1834 4.9429 3.7217 1.4800 1.9729 3.2592 3.8451 2.9691 1.2093 4.2663 2.1325 1.5287 1.8736 1.6371 1.2305 3.1366 2.4255 2.9924 2.6890 2.5950 2.8623 3.0369 2.6943 2.4505 2.4061 2.4587 3.7716 2.2245 2.4448 2.7131 2.7365 2.9810 2.8243 3.1881 1.4756 2.3459 4.3274 2.3158 3.9383 3.5753 3.7552 3.9669 3.8840 3.4667 4.5569 4.1809 3.6778 3.5714 2.9447 2.7714 1.7996 3.7321 1.5354 2.1446 2.5003 2.2948 2.4090 2.5115 1.7152 1.3710 1.4734 1.8097 2.1377 1.5503 2.3860 1.8105 1.3763 1.6073 1.5016 1.7771 2.1132 1.7004 2.3058 2.0671 2.1881 1.5583 2.6858 1.6257 2.2792 1.3439 1.9741 2.0969 2.0944 2.1614 1.8112 2.1526 1.7401 1.8259 2.5114 2.4454 2.3739 1.6168 1.9969 1.7351 1.6595 1.3655 1.5741 1.3742 1.4136 1.1967 1.2568 1.4147 1.3220 1.3650 1.3531 1.3616 1.4640 1.5616 1.3734 2.1096 1.3114 1.3143 1.4843 1.3613 1.4356 1.2935 1.5637 1.2378 1.8954 1.3861 1.0451 1.0979 1.0563 1.1310 1.0566 1.1558 1.0491 1.0517 1.0868 1.0871 1.0499 1.0590 1.0950 1.0592 1.0858 1.1693 2.0601 2.0030 5.8131 5.5430 1.0766 11.4700 8.3060 1.0844 1.0753 1.0398 1.0737 1.0388 1.0423 1.0421 1.0380 1.0869 1.1020 1.1006 1.1018 1.0680 1.0684 1.0998 1.0950 1.1007 1.0614 1.1013 1.0653 1.1000 1.0941 1.1020 1.1002 1.0906 1.0924 1.1052 1.1116 1.1076 1.0901 1.0985 1.0918 1.0949 1.0559 1.0960 1.0785
0.0003 0.0010 0.0015 0.0033 0.0066 0.0074 0.0059 0.0135 0.0287 0.0338 0.0142 0.0193 0.0433 0.0591 0.0550 0.0251 0.0957 0.0599 0.0449 0.0612 0.0605 0.0466 0.1303 0.1211 0.1641 0.1648 0.1669 0.1974 0.2157 0.2168 0.2207 0.2248 0.2510 0.3856 0.2733 0.3148 0.3738 0.3889 0.4255 0.4176 0.5258 0.2648 0.4426 0.8311 0.4581 0.8283 0.9146 1.0421 1.1771 1.3458 1.2514 1.7393 1.6277 1.4855 1.5175 1.2844 1.2193 0.8173 1.7384 0.7886 1.1192 1.3247 1.2317 1.3173 1.4229 1.0358 0.8359 0.9229 1.1372 1.3815 1.0050 1.5887 1.2449 0.9557 1.1256 1.0628 1.2637 1.5188 1.2417 1.7418 1.5848 1.7222 1.2326 2.1357 1.3400 1.9581 1.1983 1.7696 1.8960 1.9367 2.0495 1.7622 2.1417 1.7362 1.8417 2.5674 2.5336 2.4738 1.6934 2.1279 1.8820 1.8672 1.5558 1.8694 1.6572 1.7257 1.4764 1.5541 1.7829 1.7042 1.8089 1.8045 1.8329 2.0225 2.1691 1.9244 2.9694 1.8638 1.8836 2.1348 1.9624 2.0730 1.8748 2.2821 1.8159 2.7862 2.0453 1.6245 1.7211 1.6578 1.7828 1.6671 1.8282 1.6601 1.6649 1.7256 1.7346 1.6803 1.7028 1.7644 1.7315 1.7754 1.9218 3.4109 3.4661 10.6688 10.7428 2.1183 24.2111 17.9884 6.3729 6.4675 6.2821 6.4923 6.2935 6.3187 6.3277 6.3035 6.7178 6.9009 6.9044 6.9134 6.7121 6.7252 6.9271 6.9090 6.9638 6.7325 7.0182 6.7894 7.0173 6.9912 7.0496 7.0882 7.0746 7.1154 7.2348 7.3043 7.3511 7.2901 7.3524 7.4003 7.4287 8.3792 9.0021 9.5038
1.3346 0.5396 0.3168 6.4328 9.4541 1.2332 3.1271 0.5958 9.3063 6.2629 0.9486 0.2209 1.0432 1.6912 2.5802 0.3297 16.2378 2.8624 0.3395 2.3916 0.5633 0.5446 5.3293 11.4093 6.2270 3.2010 3.0497 3.4913 3.0251 8.9362 0.4144 2.0935 2.3531 3.5356 2.5321 4.7700 7.9396 13.3152 1.7218 4.4910 3.0708 86.6439 6.6610 8.8455 3.5522 1.3087 18.6287 4.7816 3.5546 19.9601 2.1949 2.0351 8.7785 3.9083 6.1030 16.3808 28.2107 6.6300 3.0060 12.2289 22.7135 8.2477 10.0273 1.3204 3.7165 5.8620 3.2678 5.2773 1.9236 18.3373 3.7313 2.8087 10.7915 2.7164 30.2968 2.9256 1.5821 1.4005 1.3428 19.5570 6.1904 15.0974 5.9431 10.7498 0.1385 34.9234 2.6380 34.6813 5.3965 9.8812 18.3177 43.5451 17.3051 0.8382 11.6157 8.5730 2.2068 24.9576 142.3332 8.1721 29.6071 64.1412 50.8658 116.6001 20.7278 9.8586 36.5797 13.4614 87.1016 8.5062 6.9882 9.1743 34.9103 0.9149 43.2528 6.8187 109.9790 7.1959 12.0906 49.2107 13.6975 59.1755 11.0754 101.6383 1.3935 146.0146 58.9561 0.0793 6.8183 5.6027 20.7196 10.7538 2.5439 0.4681 12.2843 16.0919 14.1131 22.6355 4.5888 1.4289 1.6986 2.1108 52.1648 0.5000 485.8044 7.9277 58.0141 98.6397 328.5345 248.2931 28.5222 2.1019 29.9923 40.4899 10.3216 29.4226 14.5056 45.0440 28.5108 6.4744 30.2937 34.2090 19.6096 12.5262 32.0370 23.2617 55.9179 8.1770 26.9259 9.0553 34.0540 42.8674 14.6300 31.2253 3.8488 2.6498 12.5778 6.5271 4.1737 13.4713 6.6974 7.2769 8.8706 72.3208 73.9240 30.0115
1.0755 2.3074 1.8082 1.0327 0.8818 1.1407 0.1447 0.1887 0.1624 0.5224 0.5186 0.5274 0.8733 0.6762 0.5246 0.3046 0.7629 1.4345 1.0206 0.3191 0.8123 0.1099 0.5808 2.1398 0.2599 0.5589 2.1402 1.1007 1.8681 0.2490 1.3798 0.0622 0.4743 1.1411 2.0635 0.7506 2.7968 0.8693 1.2673 0.9665 0.9468 0.9950 0.2760 6.4145 2.1519 0.7112 2.6112 11.3986 0.7347 1.6507 0.6905 32.7870 4.7848 3.9754 4.6182 3.4985 2.6195 2.0338 6.8309 0.6699 1.9886 2.0772 3.6546 0.7795 10.0277 8.4226 0.6309 3.5854 3.4659 8.0318 6.8959 2.1469 5.0717 1.9930 4.4183 2.6079 1.9386 6.8607 1.0253 5.7397 4.6300 0.6106 1.0652 2.6289 0.2097 3.8727 8.5055 1.5315 6.2657 2.7416 7.4597 6.1166 6.2278 5.3954 8.8739 8.1613 5.2011 0.9474 1.6198 8.9344 13.4572 18.9272 4.2303 17.8893 2.5387 3.5367 7.1457 8.1769 9.9679 4.0329 5.1305 5.5441 0.8162 14.1514 5.2857 2.8978 3.7756 2.3160 1.1119 5.7826 5.4223 7.5084 1.1905 9.6719 3.1950 25.3927 0.8229 25.5074 14.4829 8.2588 4.2601 32.4468 11.8174 11.1662 12.2928 12.0194 3.6451 5.6762 19.5909 2.5575 6.5893 9.2199 9.4379 2.3577 1.4682 14.5186 153.5676 5.9514 60.6807 7.6280 62.7237 5.7415 9.9064 114.1226 17.6651 12.9357 204.5029 328.7924 39.4639 21.4635 30.3514 149.5291 9.5630 99.1937 28.7872 74.3803 166.6295 103.0291 30.1766 100.5460 21.5164 42.0930 79.3978 92.9113 66.4720 54.6750 44.5492 55.4962 23.9642 65.6258 54.3020 28.6618 107.3567 75.1438 56.0404 26.3300
0.7464 0.7443 0.7436 0.6888 0.6819 0.6804 0.7500 0.7404 0.7481 0.6915 0.7493 0.7374 0.7481 0.3220 0.1261 0.7278 0.2342 0.6579 0.7042 0.3404 0.1470 0.7499 0.3070 0.5628 0.6195 0.5298 0.5046 0.5492 0.5299 0.7484 0.3843 0.7498 0.5826 0.2420 0.1478 0.5758 0.4511 0.5569 0.4582 0.1541 0.6168 0.3544 0.2525 0.3019 0.1983 0.7496 0.5714 0.1677 0.7346 0.7404 0.5630 0.0934 0.0959 0.0985 0.1356 0.4363 0.7388 0.7451 0.0996 0.4157 0.2000 0.2324 0.2753 0.7273 0.2218 0.6091 0.4678 0.6657 0.4906 0.7459 0.7425 0.5627 0.3091 0.5548 0.3769 0.6731 0.5861 0.3219 0.7044 0.5493 0.7407 0.6303 0.7433 0.5919 0.5208 0.3723 0.4856 0.6990 0.2211 0.7137 0.6677 0.7479 0.5991 0.3954 0.6454 0.3100 0.3010 0.5727 0.5699 0.1957 0.1514 0.4675 0.5580 0.3909 0.6928 0.4622 0.7300 0.6207 0.5485 0.7135 0.7338 0.7314 0.7205 0.7385 0.7214 0.7498 0.5553 0.5054 0.5969 0.6408 0.7493 0.6337 0.7425 0.5791 0.6898 0.4078 0.7192 0.7495 0.6697 0.7440 0.6101 0.7295 0.7474 0.7283 0.7435 0.7500 0.7349 0.7418 0.7329 0.4929 0.7263 0.6754 0.5594 0.5517 0.7151 0.4456 0.4874 0.7093 0.1975 0.2610 0.4252 0.6814 0.1007 0.1910 0.1651 0.1463 0.0147 0.0305 0.2620 0.7279 0.5208 0.7406 0.7491 0.0753 0.4028 0.6901 0.5665 0.1533 0.6827 0.2063 0.4723 0.4893 0.7485 0.5444 0.2935 0.2827 0.5205 0.6887 0.6500 0.5249 0.4950 0.4378 0.1482 0.1222 0.6507 0.1579
0.8548 0.8534 0.8530 0.8157 0.8108 0.8098 0.8571 0.8509 0.8559 0.8176 0.8567 0.8488 0.8559 0.4872 0.2239 0.8424 0.3795 0.7937 0.8265 0.5079 0.2563 0.8571 0.4697 0.7202 0.7650 0.6926 0.6707 0.7090 0.6927 0.8561 0.5552 0.8570 0.7363 0.3898 0.2576 0.7308 0.6217 0.7154 0.6284 0.2671 0.7630 0.5234 0.4032 0.4638 0.3310 0.8569 0.7273 0.2872 0.8470 0.8508 0.7204 0.1709 0.1750 0.1793 0.2389 0.6075 0.8498 0.8539 0.1811 0.5873 0.3334 0.3771 0.4317 0.8421 0.3631 0.7570 0.6374 0.7993 0.6583 0.8545 0.8522 0.7202 0.4722 0.7136 0.5474 0.8046 0.7390 0.4870 0.8266 0.7091 0.8510 0.7732 0.8527 0.7437 0.6849 0.5426 0.6537 0.8229 0.3621 0.8329 0.8007 0.8557 0.7493 0.5667 0.7845 0.4733 0.4627 0.7283 0.7260 0.3273 0.2630 0.6371 0.7163 0.5621 0.8185 0.6322 0.8440 0.7660 0.7084 0.8328 0.8465 0.8448 0.8376 0.8496 0.8381 0.8570 0.7141 0.6714 0.7476 0.7811 0.8567 0.7758 0.8522 0.7334 0.8164 0.5794 0.8367 0.8568 0.8022 0.8532 0.7578 0.8436 0.8555 0.8428 0.8529 0.8571 0.8472 0.8518 0.8459 0.6604 0.8415 0.8062 0.7175 0.7111 0.8339 0.6165 0.6554 0.8299 0.3298 0.4140 0.5967 0.8105 0.1830 0.3208 0.2834 0.2552 0.0289 0.0591 0.4152 0.8425 0.6849 0.8509 0.8566 0.1400 0.5742 0.8167 0.7233 0.2659 0.8114 0.3421 0.6416 0.6571 0.8561 0.7050 0.4538 0.4408 0.6846 0.8157 0.7879 0.6885 0.6622 0.6090 0.2582 0.2177 0.7884 0.2727
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 6 8 7 6 6 1 6 6 6 6 7 1 1 6 6 6 8 7 6 1 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
7836.4626 19650.8907 25323.1428
1.00000 -0.00239 -0.00146 0.00239 0.99999 0.00248 0.00145 -0.00248 1.00000
1
0.01105 0.00441 0.00342
0.23030 0.09184 0.07127
16.49 31.71 39.26 50.38 76.71 80.18 81.34 122.13 142.88 178.76 183.64 185.53 215.97 232.48 255.05 270.23 280.71 314.21 321.33 338.88 360.18 364.91 382.02 418.86 438.93 463.98 475.43 492.19 499.53 531.68 562.55 572.97 598.92 599.35 657.02 672.58 695.79 706.67 708.20 720.74 761.20 794.11 814.17 821.47 833.69 859.64 948.02 987.44 1021.05 1103.37 1126.16 1158.04 1169.54 1191.28 1221.82 1237.93 1243.28 1263.24 1279.28 1343.30 1354.09 1364.37 1373.24 1386.11 1410.87 1456.64 1463.61 1483.51 1485.88 1506.86 1509.18 1529.50 1554.30 1561.99 1568.58 1576.93 1580.68 1589.07 1601.79 1629.13 1641.23 1662.95 1667.07 1671.47 1701.81 1737.41 1770.00 1774.69 1782.39 1802.45 1825.24 1848.86 1869.70 1872.29 1882.50 1895.23 1907.90 1913.46 1918.35 1934.91 1952.17 1988.30 2000.74 2042.70 2058.43 2071.05 2082.01 2084.37 2104.26 2128.21 2157.79 2164.61 2174.78 2203.18 2209.16 2218.79 2223.80 2234.65 2244.02 2247.92 2250.51 2252.46 2256.70 2264.44 2270.35 2272.64 2276.87 2336.90 2346.91 2348.25 2353.36 2354.45 2357.50 2357.89 2358.44 2361.93 2367.72 2371.32 2376.79 2379.35 2396.55 2396.91 2403.02 2411.91 2465.79 2539.35 2609.48 2629.21 2723.30 2758.48 4544.00 4597.09 4607.40 4609.24 4613.81 4615.13 4618.78 4619.26 4660.06 4690.57 4694.84 4695.24 4699.16 4702.82 4704.20 4708.31 4714.71 4720.91 4731.77 4732.04 4734.27 4738.15 4741.00 4757.76 4774.04 4783.86 4795.75 4804.82 4828.87 4847.37 4849.45 4879.92 4882.42 5280.31 5371.96 5564.31
0.614263
0.641330
0.642274
0.554557
-1204.244101
-1204.217034
-1204.216090
-1204.303806
2.942009D-04
MUNgauss
RevisionA2.0
retrievium
31-Jul-2020
DUDE Cc1ccc(cc1C)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@H](C)C(C)C C39608159
RHF
6-31G(d)
(6D,10F)
C1
386.280753
|X|Y|Z|
62.848989 102.825175 27.906293
56.498030
17
|36.858105|
|12.616422|36.858105|
|7.589682|13.727656|36.858105|
|5.020142|7.878428|13.761989|36.858105|
|4.426502|6.818548|7.955276|13.745517|36.858105|
|5.021975|7.937035|6.931410|7.952296|13.680579|36.858105|
|7.515493|13.569973|7.913709|6.817198|7.858408|13.772778|36.858105|
|6.442873|7.506252|5.010170|4.424381|5.008833|7.593261|12.604056|36.858105|
|3.288797|4.448264|5.038318|7.550468|12.781178|7.698842|5.060030|3.826817|36.858105|
|2.945690|3.821739|4.046525|5.348996|8.082672|6.712565|4.534686|3.689173|15.779827|73.516695|
|2.891572|3.728402|4.417872|6.468735|7.762831|5.198256|3.931716|3.095677|13.843252|15.061605|53.358707|
|2.881868|3.637218|4.377542|6.051727|6.282332|4.533633|3.680868|2.927560|7.597444|9.636835|17.750568|36.858105|
|2.371757|2.859216|3.242581|4.065671|4.366560|3.542894|2.955843|2.490450|5.405907|8.055643|10.750126|12.152746|36.858105|
|2.359801|2.815991|3.106029|3.754272|4.080730|3.479228|2.943985|2.523605|4.770202|7.320959|8.248244|8.700903|17.569747|0.500000|
|2.203835|2.653172|2.933459|3.673885|4.192471|3.479716|2.829523|2.426942|5.780250|9.565395|11.018196|7.698151|12.197050|0.242486|36.858105|
|2.379386|2.923659|3.322864|4.374889|5.033180|3.905182|3.097320|2.583850|7.844258|12.534636|17.939063|8.132134|7.960790|0.161519|12.365061|36.858105|
|2.230914|2.686048|2.846270|3.471242|4.201223|3.735856|2.985790|2.623602|5.683200|10.348733|8.648855|5.866579|7.573844|0.210739|12.326105|7.462665|36.858105|
|2.034801|2.412393|2.506707|2.986208|3.615375|3.354625|2.712125|2.454665|4.818503|9.975979|6.696291|4.213132|4.882917|0.131817|7.439473|6.080344|12.528605|36.858105|
|1.773796|2.057881|2.155470|2.522597|2.905136|2.681514|2.251627|2.058761|3.692032|7.259146|5.414099|3.573751|4.334865|0.115346|6.455553|5.161183|7.705471|12.617155|53.358707|
|1.680083|1.932839|2.007148|2.320182|2.662053|2.498867|2.119042|1.962849|3.317983|6.673652|4.709386|3.073669|3.556151|0.094856|4.926961|4.348451|5.685739|9.158716|25.690003|0.500000|
|1.700035|1.953877|2.035391|2.349603|2.672932|2.497424|2.129309|1.965466|3.283085|6.275477|4.818294|3.343280|4.169026|0.115944|5.729444|4.361695|7.014337|9.199720|25.686073|0.328518|0.500000|
|1.750623|2.030550|2.177061|2.575812|2.879026|2.565842|2.170014|1.950854|3.683552|6.919691|5.803965|3.847901|4.805215|0.119111|7.504122|6.095320|6.532578|7.549112|17.195448|0.254661|0.255848|36.858105|
|1.873841|2.189487|2.391678|2.871243|3.154893|2.730652|2.307430|2.036814|4.033742|7.048914|6.934902|4.979981|7.257575|0.167798|12.384751|7.433547|7.650452|6.458463|10.402644|0.157185|0.193673|12.493244|36.858105|
|2.121026|2.479468|2.835375|3.416521|3.436589|2.850725|2.484552|2.127610|3.991748|6.142968|7.446703|7.550434|12.481790|0.246375|7.372119|5.850815|4.973388|3.747639|4.970922|0.085796|0.099477|4.309313|6.524405|36.858105|
|2.018455|2.345535|2.704683|3.259280|3.226403|2.661699|2.330913|1.998863|3.778768|5.903026|7.065808|6.268856|8.013990|0.163517|6.448866|5.939343|4.302167|3.488450|4.776120|0.084107|0.093335|4.375404|6.364267|15.785343|73.516695|
|2.008861|2.297613|2.584967|2.988164|2.966073|2.550428|2.284964|1.990994|3.270554|5.122698|5.611601|5.549628|7.830271|0.212377|5.206898|4.201031|4.105177|3.185759|4.272211|0.075024|0.088563|3.537037|4.930766|14.211481|15.079853|53.358707|
|1.814360|2.029422|2.275847|2.558626|2.485618|2.171845|1.990108|1.756228|2.676661|4.264736|4.430506|4.072714|4.975563|0.133710|3.843365|3.335775|3.152860|2.605178|3.583012|0.064622|0.074402|2.982321|3.884470|7.705302|11.986279|17.673404|36.858105|
|1.725143|1.930445|2.167069|2.451291|2.391162|2.082285|1.898688|1.678122|2.618075|4.218396|4.363661|3.842978|4.688444|0.120068|3.862610|3.411753|3.087023|2.610230|3.676393|0.066570|0.075738|3.161404|4.117686|7.425650|13.717817|12.666335|17.617288|0.500000|
|1.906847|2.112131|2.404353|2.656032|2.487149|2.165346|2.021294|1.772063|2.586389|4.060069|4.218868|3.902306|4.230929|0.112755|3.275896|3.029638|2.744811|2.299045|3.091032|0.056624|0.063273|2.531291|3.159888|5.870345|9.783830|10.581006|12.450546|0.247529|36.858105|
|1.648029|1.816586|1.990268|2.191090|2.159746|1.940525|1.796793|1.617164|2.303696|3.751516|3.668027|3.247104|3.948790|0.113416|3.242853|2.771190|2.829835|2.388686|3.329257|0.060579|0.070851|2.692036|3.367424|5.191634|8.108101|10.577561|12.360314|0.246177|7.383219|36.858105|
|1.502260|1.631293|1.781088|1.928770|1.880644|1.704937|1.600251|1.452231|1.979692|3.250029|3.094017|2.654578|3.053163|0.085906|2.617367|2.330039|2.317283|2.019778|2.830546|0.052506|0.059836|2.283619|2.735619|3.843690|6.473968|6.784772|7.480168|0.186345|6.312769|12.424972|36.858105|
|1.550105|1.713801|1.854579|2.053746|2.073688|1.880350|1.724027|1.566055|2.258593|3.756359|3.571630|3.054243|3.878133|0.112519|3.390685|2.796295|3.004397|2.572732|3.707817|0.067113|0.080867|3.002979|3.746696|4.858990|7.669715|8.802359|7.495356|0.194362|4.851150|12.423723|7.596214|36.858105|
|17.547936|8.833853|5.887190|4.292848|3.959387|4.586135|6.681323|6.525762|3.034131|4.880030|3.670046|2.739878|2.302550|0.064755|2.127401|2.245082|2.182699|1.984176|2.356040|0.045498|0.046463|1.694620|1.816482|2.057615|3.444032|2.689605|1.784796|0.046824|1.870352|1.639459|1.493654|1.542981|0.500000|
|17.550460|8.838397|5.905320|4.298845|3.960573|4.591347|6.678332|6.518223|3.042980|4.990173|3.608554|2.579967|2.160360|0.059459|2.049548|2.225467|2.085388|1.939480|2.309705|0.045029|0.045058|1.668942|1.761921|1.940128|3.312855|2.493353|1.664451|0.044307|1.737134|1.519611|1.392800|1.440790|0.302731|0.500000|
|17.597931|8.856251|7.327666|4.782942|3.977451|4.185861|5.553416|4.729766|3.042359|4.800411|3.763308|2.801400|2.304091|0.063256|2.117162|2.289595|2.102988|1.911809|2.298343|0.044390|0.045024|1.686479|1.815846|2.102383|3.581658|2.724412|1.829282|0.048306|1.952255|1.654913|1.519655|1.541890|0.301846|0.301950|0.500000|
|7.068731|8.936369|17.718324|8.956495|5.661571|4.982525|5.634386|4.082249|4.100280|6.010306|5.214865|3.921185|2.978691|0.079025|2.664947|2.993004|2.538437|2.247175|2.687954|0.051231|0.052071|2.018488|2.223927|2.706690|4.645741|3.404957|2.250476|0.059532|2.432536|1.963919|1.778981|1.808398|0.152853|0.153807|0.227153|0.500000|
|4.105123|5.629798|8.940073|17.734950|8.887613|5.642149|4.924888|3.541309|6.910845|8.742897|9.624664|6.837775|4.385980|0.107911|3.870951|4.759951|3.449194|2.945993|3.467318|0.064776|0.065738|2.679281|3.042147|3.817568|6.638371|4.441593|2.806384|0.075250|2.954564|2.342981|2.062950|2.172330|0.099544|0.099884|0.114172|0.216880|0.500000|
|4.086478|5.641897|4.984259|5.667419|8.956816|17.737054|8.941386|7.056614|7.223697|13.247001|6.600044|4.132682|3.430633|0.094776|3.522199|3.870210|3.993587|3.713201|3.923550|0.075143|0.074284|2.675394|2.781309|2.733566|4.530369|3.332464|2.081098|0.055682|2.038955|1.881871|1.650740|1.852538|0.107670|0.107957|0.096071|0.108062|0.124328|0.500000|
|6.521683|6.669614|4.580527|3.958541|4.285672|5.900094|8.823285|17.551200|3.374945|5.863831|3.780855|2.606147|2.233355|0.062210|2.193485|2.360182|2.336010|2.222650|2.578912|0.050625|0.050141|1.808390|1.871461|1.943732|3.288470|2.477185|1.625800|0.043417|1.648261|1.498852|1.358587|1.451290|0.174295|0.212618|0.133392|0.107841|0.090293|0.153446|0.500000|
|6.496856|6.653199|4.568234|3.953668|4.286197|5.892507|8.816537|17.545094|3.365401|5.692514|3.854118|2.772625|2.392893|0.068395|2.291309|2.385174|2.477429|2.292707|2.645944|0.051335|0.052139|1.842438|1.938469|2.062798|3.418019|2.670312|1.737868|0.045791|1.761023|1.613928|1.452004|1.556457|0.211978|0.173339|0.133051|0.107411|0.090044|0.152806|0.302712|0.500000|
|4.730054|5.551450|4.179671|3.976604|4.774784|7.332269|8.857563|17.590753|3.884062|6.969351|4.212311|2.875644|2.501261|0.070779|2.493688|2.632027|2.770804|2.640700|2.973146|0.058133|0.057856|2.032775|2.095104|2.113753|3.523568|2.683336|1.730208|0.046074|1.722209|1.602017|1.433585|1.569070|0.133390|0.133407|0.103968|0.096001|0.090519|0.226702|0.302243|0.301950|0.500000|
|3.252963|4.195178|5.006087|6.796755|7.088395|5.214111|4.254328|3.310796|7.260545|9.198469|12.325489|17.662477|8.633776|0.226533|5.939281|5.910175|5.348809|3.888261|4.402830|0.078296|0.085634|3.323489|4.109343|5.848662|8.532968|6.709537|3.710102|0.094507|3.649177|3.076699|2.532368|2.868413|0.086997|0.079114|0.086828|0.121042|0.192984|0.128137|0.079982|0.088194|0.089331|0.500000|
|2.838862|3.509283|4.396191|5.930215|5.404446|3.964295|3.384594|2.702327|5.943162|7.903470|12.360674|17.617106|8.703228|0.181889|5.922528|6.603082|4.500523|3.486061|4.223165|0.075607|0.081098|3.434167|4.383283|7.683143|12.388644|7.757756|4.395810|0.115825|4.464831|3.353570|2.784590|3.044142|0.074238|0.070407|0.078638|0.114805|0.208892|0.098516|0.068050|0.071512|0.072497|0.302361|0.500000|
|2.240870|2.702763|3.122401|4.026892|4.292505|3.365750|2.777713|2.332548|5.911303|9.391409|12.524416|7.075626|6.995547|0.140699|8.859483|17.591448|5.485450|4.731523|6.049538|0.107058|0.106901|5.672451|7.054390|6.223536|12.913216|5.891405|3.550129|0.104201|3.240738|2.868679|2.437482|2.864457|0.058487|0.058330|0.060860|0.080386|0.127629|0.090823|0.060032|0.060236|0.065170|0.142108|0.186496|0.500000|
|2.306792|2.820871|3.125829|4.023292|4.794113|3.881477|3.052624|2.588367|7.601113|14.752781|12.495149|5.808274|5.639079|0.127498|8.542257|17.708262|6.852328|6.758021|7.591340|0.135806|0.124143|6.303625|6.346631|4.437729|8.102434|4.660127|2.826947|0.080691|2.591031|2.422475|2.077402|2.476266|0.060283|0.060874|0.061144|0.077760|0.117321|0.110528|0.066230|0.065518|0.074345|0.131188|0.137123|0.301123|0.500000|
|2.521395|3.109031|3.256723|4.026653|5.178753|4.649132|3.558959|3.075645|7.101490|12.706652|9.656221|6.390186|6.969180|0.201518|8.707450|6.886643|17.630468|9.048960|7.648879|0.127407|0.143924|4.881438|5.519544|4.508299|6.915674|5.181062|2.950695|0.078938|2.657135|2.644248|2.188318|2.725646|0.068603|0.065037|0.065099|0.078705|0.107141|0.140928|0.074474|0.080048|0.090975|0.175218|0.130643|0.139444|0.178146|0.500000|
|2.099172|2.478383|2.598555|3.071472|3.590753|3.292831|2.728850|2.447681|4.454886|7.916028|6.707110|5.056888|6.965605|0.226001|8.808075|5.471753|17.499776|8.903451|9.450425|0.144415|0.205922|5.761652|6.939123|4.875128|7.221821|5.856279|3.276769|0.087651|2.789118|3.039158|2.447863|3.308096|0.057818|0.054373|0.055160|0.065190|0.084674|0.097099|0.060531|0.065450|0.071660|0.134000|0.111950|0.123389|0.138391|0.304162|0.500000|
|2.107547|2.520690|2.626347|3.166185|3.903770|3.590666|2.851702|2.559420|5.442331|12.419185|7.207247|4.175119|4.478330|0.115915|6.666901|6.665310|8.777147|17.661360|12.332613|0.223897|0.180630|6.819820|5.648204|3.503460|5.993595|3.997490|2.442218|0.068506|2.199819|2.210369|1.896403|2.338130|0.056421|0.056221|0.054871|0.065002|0.086613|0.111379|0.064881|0.065247|0.076653|0.105855|0.097158|0.141164|0.239344|0.214949|0.173386|0.500000|
|1.989205|2.333694|2.369585|2.754231|3.339544|3.246914|2.662002|2.475127|4.200276|8.752034|5.542660|3.611291|4.066742|0.115209|5.435074|4.613814|8.774248|17.626060|12.365642|0.221623|0.226326|5.565428|4.881766|3.207605|5.267874|3.861223|2.357460|0.064959|2.099753|2.209310|1.884507|2.382608|0.054402|0.052931|0.051545|0.058943|0.074087|0.102421|0.062078|0.064549|0.075246|0.096598|0.084232|0.104342|0.139835|0.213817|0.215732|0.301511|0.500000|
|1.788888|2.084224|2.245452|2.678217|3.001357|2.649510|2.226783|1.990498|3.916220|7.535910|6.110176|3.812744|4.421907|0.106831|6.737946|6.711389|5.731723|6.877092|12.430440|0.225460|0.181360|17.634938|8.750179|3.970195|7.449890|4.378424|2.757183|0.081524|2.408578|2.453358|2.117981|2.659675|0.047674|0.047630|0.047876|0.057745|0.077777|0.076640|0.051599|0.051689|0.057557|0.090647|0.095734|0.177385|0.215224|0.127778|0.133030|0.203161|0.141908|0.500000|
|1.594495|1.823121|1.945869|2.259801|2.478193|2.239922|1.932467|1.757775|3.051205|5.682296|4.723618|3.236165|3.982306|0.101361|5.463119|4.624406|4.912485|5.562622|12.369531|0.222507|0.225697|17.624753|8.765126|3.811370|6.995932|4.439039|2.854168|0.085308|2.406867|2.635670|2.269828|3.010255|0.043012|0.042370|0.042871|0.050648|0.065373|0.064608|0.045578|0.046409|0.050744|0.079069|0.082575|0.126336|0.131297|0.107836|0.129664|0.141208|0.126521|0.301487|0.500000|
|1.784853|2.061047|2.228028|2.618732|2.850603|2.523597|2.168116|1.938319|3.489805|6.066743|5.772891|4.430125|6.680288|0.173339|8.769957|5.446054|6.882167|5.681168|9.351575|0.143543|0.203623|8.885054|17.499886|6.356048|10.189489|7.234791|4.157851|0.120539|3.243185|3.765159|2.978644|4.441925|0.048546|0.046520|0.048091|0.057872|0.076272|0.071513|0.049370|0.051845|0.055404|0.106311|0.109347|0.143906|0.132277|0.140400|0.205424|0.131213|0.128532|0.173025|0.215296|0.500000|
|1.819767|2.112185|2.339042|2.799819|2.978584|2.548635|2.185114|1.920961|3.720730|6.359339|6.534805|4.775353|6.554681|0.145466|8.775032|6.892496|5.528124|4.849492|7.604129|0.126951|0.143076|8.992394|17.638312|7.079831|14.384213|7.007563|4.235323|0.131631|3.419774|3.535268|2.906606|3.872695|0.048739|0.047543|0.049482|0.061283|0.084389|0.070864|0.049451|0.050829|0.054306|0.107291|0.124618|0.215323|0.160251|0.122839|0.141198|0.126534|0.107399|0.213586|0.212564|0.303976|0.500000|
|2.075346|2.370376|2.632563|3.007431|3.013632|2.633865|2.370719|2.075626|3.259822|5.104437|5.416820|5.440185|7.514032|0.243797|4.924900|3.908484|4.187537|3.188237|4.177395|0.073361|0.087828|3.311155|4.468318|9.455080|10.880963|26.048740|9.002080|0.181216|6.557022|7.231711|4.658839|6.109639|0.057328|0.052271|0.057135|0.070292|0.089074|0.070387|0.052266|0.057342|0.057141|0.144404|0.147399|0.107093|0.089981|0.110378|0.126459|0.080577|0.080391|0.083242|0.084461|0.136712|0.122279|0.500000|
|1.754159|1.916988|2.165440|2.357092|2.205250|1.942560|1.830117|1.620668|2.283409|3.635370|3.653937|3.235818|3.458330|0.092217|2.824577|2.656427|2.402834|2.064009|2.807917|0.052036|0.057515|2.300478|2.793759|4.577489|8.107560|7.633561|8.761327|0.214369|17.600797|6.586897|6.925891|4.460200|0.047779|0.044712|0.050121|0.061379|0.072492|0.050995|0.042212|0.044769|0.043750|0.084465|0.101702|0.079464|0.064387|0.064497|0.067713|0.055169|0.052693|0.061173|0.061684|0.079564|0.084617|0.135773|0.500000|
|1.983996|2.182113|2.468099|2.679911|2.498210|2.200031|2.077421|1.826340|2.540548|3.974493|4.056809|3.800392|4.022555|0.112086|3.080768|2.834886|2.669303|2.223865|2.945458|0.054060|0.060618|2.354289|2.899620|5.110370|8.056804|9.346917|8.765071|0.173532|17.528148|6.765370|5.781469|4.474673|0.054568|0.049827|0.056532|0.069569|0.081506|0.057316|0.046993|0.050912|0.049083|0.103254|0.118401|0.082004|0.067881|0.073035|0.076127|0.058899|0.057104|0.062133|0.061908|0.083289|0.084556|0.185332|0.301159|0.500000|
|2.048919|2.293196|2.670034|2.992793|2.743372|2.337179|2.171665|1.875416|2.849752|4.398470|4.745787|4.450581|4.557918|0.115807|3.486770|3.350173|2.850352|2.381592|3.166811|0.058024|0.063818|2.618326|3.276027|6.377990|11.274435|9.829689|8.845105|0.213177|17.579808|5.437028|4.721784|4.059038|0.055201|0.051686|0.058573|0.075548|0.095141|0.060447|0.048516|0.051395|0.050359|0.112647|0.151067|0.101651|0.078517|0.077300|0.078487|0.064172|0.059853|0.070361|0.068276|0.090342|0.099785|0.165197|0.302811|0.300506|0.500000|
|1.708947|1.877248|2.043314|2.228217|2.196312|1.991188|1.856079|1.675589|2.307209|3.741894|3.622076|3.252341|3.890032|0.116836|3.130890|2.668574|2.817935|2.354518|3.216645|0.058555|0.068742|2.532990|3.134096|4.781175|7.171842|9.781167|8.892067|0.174653|6.709413|17.460220|8.927275|8.893241|0.047611|0.043544|0.047608|0.055940|0.065440|0.053554|0.042932|0.046826|0.046023|0.088323|0.092121|0.075160|0.064993|0.074418|0.085145|0.060281|0.061214|0.064240|0.068136|0.097177|0.088679|0.218380|0.160485|0.200052|0.139823|0.500000|
|1.448255|1.574093|1.724077|1.874720|1.827121|1.649850|1.544115|1.400087|1.938480|3.197563|3.041828|2.564506|2.938083|0.080604|2.579035|2.326190|2.252262|1.989134|2.822834|0.052611|0.059305|2.315956|2.754583|3.749455|6.628550|6.253198|6.863027|0.200233|5.802488|8.759678|17.529386|6.746032|0.039768|0.037473|0.040738|0.047904|0.056056|0.044422|0.036544|0.038672|0.038432|0.066903|0.075273|0.068657|0.057835|0.058668|0.065304|0.052223|0.051251|0.059986|0.064622|0.082428|0.083145|0.114288|0.187129|0.137519|0.127469|0.173617|0.500000|
|1.412840|1.524824|1.646490|1.769984|1.739434|1.596024|1.503783|1.378087|1.826598|3.028237|2.812524|2.377584|2.729027|0.077995|2.391610|2.121508|2.168030|1.912004|2.692287|0.050243|0.057436|2.141075|2.514777|3.290607|5.513884|5.628195|5.467769|0.139735|4.710828|8.813653|17.568253|7.122670|0.039210|0.036516|0.039580|0.045560|0.052025|0.043189|0.035851|0.038398|0.037916|0.063698|0.068167|0.060966|0.053185|0.056890|0.064228|0.049667|0.050069|0.054946|0.059622|0.076812|0.073054|0.111735|0.139536|0.126631|0.104094|0.211260|0.302029|0.500000|
|1.533540|1.654240|1.812200|1.943054|1.869334|1.695452|1.606224|1.455595|1.938246|3.160434|3.011489|2.598092|2.889132|0.081155|2.449566|2.224344|2.178918|1.898777|2.623119|0.048874|0.055008|2.101113|2.496110|3.579961|6.049597|6.215683|6.661124|0.160197|6.924460|8.707541|17.595090|5.498253|0.042388|0.039369|0.043384|0.050752|0.057850|0.045265|0.037895|0.040571|0.039660|0.069631|0.076811|0.064632|0.055136|0.058014|0.063347|0.049926|0.049367|0.054791|0.057504|0.074062|0.073435|0.120782|0.231751|0.186380|0.139551|0.215759|0.301316|0.303050|0.500000|
|1.456902|1.595706|1.708448|1.868315|1.890292|1.739024|1.608210|1.477036|2.036975|3.418867|3.152024|2.651871|3.261013|0.096126|2.920319|2.444919|2.684916|2.345940|3.381026|0.062024|0.074427|2.670056|3.195713|3.845766|6.161398|6.615911|5.466741|0.141819|4.023077|8.793621|6.988205|17.563231|0.040500|0.037730|0.040224|0.046339|0.054350|0.047794|0.038105|0.040979|0.041177|0.070501|0.073001|0.068867|0.061203|0.068366|0.082689|0.059227|0.061413|0.066000|0.075090|0.104348|0.090062|0.134991|0.106256|0.107402|0.094490|0.213560|0.167335|0.216830|0.143351|0.500000|
|1.485423|1.642337|1.782361|1.980876|1.999250|1.805874|1.651601|1.499882|2.198344|3.683234|3.490874|2.913428|3.663846|0.101984|3.336470|2.797465|2.895997|2.537728|3.746609|0.068271|0.081091|3.125066|3.858177|4.674170|7.905599|7.721134|6.776610|0.207307|4.514077|8.777152|6.876639|17.529432|0.040832|0.038552|0.041099|0.048367|0.058579|0.049498|0.038819|0.041165|0.041789|0.074620|0.081401|0.081190|0.069259|0.072221|0.086758|0.064623|0.064718|0.077012|0.089045|0.125649|0.115035|0.139587|0.119634|0.110705|0.108375|0.173362|0.199657|0.175818|0.139218|0.301854|0.500000|
|1.628476|1.817721|1.960951|2.193848|2.250912|2.039413|1.848538|1.675880|2.486345|4.144192|3.953079|3.399897|4.560979|0.136838|3.982560|3.126211|3.554465|2.969904|4.284835|0.076016|0.095054|3.437879|4.432686|5.518333|8.219118|9.880834|6.802413|0.173482|4.474767|8.707485|5.489288|17.564415|0.045075|0.041994|0.044668|0.052529|0.064045|0.056188|0.042863|0.046174|0.046913|0.088505|0.091366|0.087163|0.076342|0.087845|0.112193|0.073434|0.076062|0.082519|0.094484|0.154606|0.122343|0.199639|0.109719|0.117005|0.108557|0.211386|0.138357|0.143600|0.122271|0.302201|0.301456|0.500000|
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