Version2.0
2020-02-02T03:55:12Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
14-Oct-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE COc1cccc(c1)C(=O)N2CCC3(CC2)N([C@H](CO3)C(=O)NC[C@H]4CCCO4)C(=O)c5ccco5 C35988398
RHF
6-31G(d)
(6D,7F)
COc1cccc(c1)C(=O)N2CCC3(CC2)N([C@H](CO3)C(=O)NC[C@H]4CCCO4)C(=O)c5ccco5
C01[X(C26H31N3O7)]
195
C1
602
COc1cccc(c1)C(=O)N1CCC2(CC1)OC[C@@H](N2C(=O)c1ccco1)C(=O)NC[C@H]1CCCO1
COc1cccc(c1)C(=O)N1CCC2(CC1)OC[C@@H](N2C(=O)c1ccco1)C(=O)NC[C@H]1CCCO1
COc1cccc(c1)C(=O)N2CCC3(CC2)OC[C@@H](N3C(=O)c4occc4)C(=O)NC[C@H]5CCCO5
InChIKey=XSILMXUOOSOZNC-NHCUHLMSSA-N
InChI=1S/C26H31N3O7/c1-33-19-6-2-5-18(15-19)24(31)28-11-9-26(10-12-28)29(25(32)22-8-4-14-35-22)21(17-36-26)23(30)27-16-20-7-3-13-34-20/h2,4-6,8,14-15,20-21H,3,7,9-13,16-17H2,1H3,(H,27,30)/t20-,21-/m1/s1
InChI=1/C26H31N3O7/c1-33-19-6-2-5-18(15-19)24(31)28-11-9-26(10-12-28)29(25(32)22-8-4-14-35-22)21(17-36-26)23(30)27-16-20-7-3-13-34-20/h2,4-6,8,14-15,20-21H,3,7,9-13,16-17H2,1H3,(H,27,30)/t20-,21-/m1/s1/f/h27H
COc1cccc(c1)C(=O)N2CCC3(CC2)N([C@H](CO3)C(=O)NC[C@H]4CCCO4)C(=O)c5ccco5
C01[X(C26H31N3O7)]
195
C01
602
COc1cccc(c1)C(=O)N1CCC2(CC1)OC[C@@H](N2C(=O)c1ccco1)C(=O)NC[C@H]1CCCO1
COc1cccc(c1)C(=O)N1CCC2(CC1)OC[C@@H](N2C(=O)c1ccco1)C(=O)NC[C@H]1CCCO1
COc1cccc(c1)C(=O)N2CCC3(CC2)OC[C@@H](N3C(=O)c4occc4)C(=O)NC[C@H]5CCCO5
InChIKey=XSILMXUOOSOZNC-NHCUHLMSSA-N
InChI=1S/C26H31N3O7/c1-33-19-6-2-5-18(15-19)24(31)28-11-9-26(10-12-28)29(25(32)22-8-4-14-35-22)21(17-36-26)23(30)27-16-20-7-3-13-34-20/h2,4-6,8,14-15,20-21H,3,7,9-13,16-17H2,1H3,(H,27,30)/t20-,21-/m1/s1
InChI=1/C26H31N3O7/c1-33-19-6-2-5-18(15-19)24(31)28-11-9-26(10-12-28)29(25(32)22-8-4-14-35-22)21(17-36-26)23(30)27-16-20-7-3-13-34-20/h2,4-6,8,14-15,20-21H,3,7,9-13,16-17H2,1H3,(H,27,30)/t20-,21-/m1/s1/f/h27H
3990.2922875674
-1690.00396
1-A
25089.9122
132
470
602
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.11625 0.12899 0.16144 0.18567 0.20979 0.21470 0.22756 0.23981 0.24189 0.24276 0.25223 0.26131 0.26482 0.26810 0.26921 0.27379 0.27967 0.28020 0.29230 0.29885 0.30432 0.30762 0.30854 0.31008 0.31240 0.31704 0.31780 0.31923 0.32525 0.32815 0.33026 0.33197 0.33849 0.33889 0.34308 0.34418 0.35028 0.35553 0.35778 0.35976 0.36297 0.37024 0.37496 0.38004 0.38273 0.38557 0.39349 0.40042 0.40553 0.42347 0.42748 0.42896 0.43423 0.43834 0.44152 0.45356 0.46308 0.47066 0.47762 0.47966 0.48715 0.49423 0.50124 0.50613 0.52345 0.52723 0.53294 0.54524 0.55048 0.56804 0.57503 0.58469 0.59862 0.61682 0.65190 0.65631 0.67594 0.69443 0.69860 0.70993 0.71435 0.72115 0.72548 0.73095 0.73997 0.74295 0.74465 0.75081 0.75416 0.75794 0.76299 0.77404 0.77760 0.78131 0.78646 0.79464 0.79721 0.80079 0.80282 0.80915 0.80922 0.81596 0.82273 0.83092 0.83306 0.83526 0.83689 0.84435 0.85247 0.85650 0.85855 0.86518 0.87272 0.88078 0.88501 0.88834 0.89511 0.90103 0.90420 0.90601 0.91692 0.92206 0.92674 0.93739 0.93996 0.94678 0.95029 0.95660 0.96228 0.96338 0.97348 0.97807 0.98807 0.99849 1.00615 1.00997 1.01776 1.03064 1.03217 1.04246 1.04750 1.05506 1.05744 1.06158 1.07120 1.07536 1.07800 1.08335 1.08682 1.09584 1.10132 1.10242 1.10406 1.10998 1.11474 1.11532 1.12345 1.12630 1.13088 1.13268 1.13747 1.13929 1.14061 1.14742 1.15174 1.15535 1.15753 1.16086 1.16658 1.16774 1.17430 1.17763 1.18028 1.18647 1.19490 1.19767 1.20215 1.20342 1.20866 1.21004 1.21756 1.22061 1.23117 1.23647 1.23817 1.24283 1.24449 1.25376 1.25868 1.26634 1.27517 1.27809 1.29361 1.29711 1.31058 1.32805 1.32988 1.34027 1.34835 1.35003 1.36125 1.37072 1.38060 1.38811 1.39077 1.39439 1.40892 1.41519 1.42128 1.43129 1.43432 1.44663 1.45407 1.46193 1.46456 1.47435 1.48269 1.49318 1.50516 1.50883 1.51258 1.52669 1.53830 1.54909 1.55292 1.55705 1.57923 1.59296 1.59790 1.61413 1.62637 1.63083 1.64217 1.65675 1.65976 1.67021 1.67627 1.69303 1.70241 1.71191 1.71476 1.72041 1.72429 1.72919 1.73740 1.74738 1.75348 1.75866 1.76335 1.77096 1.77356 1.78378 1.79771 1.81112 1.81741 1.82060 1.83515 1.84334 1.85062 1.86014 1.87294 1.88496 1.90536 1.91119 1.93753 1.96218 1.96784 1.97729 1.98547 1.99515 2.01955 2.03369 2.05563 2.06638 2.06848 2.07981 2.08720 2.09207 2.09350 2.10022 2.10884 2.12393 2.12836 2.13111 2.14031 2.14392 2.14976 2.15617 2.16434 2.17115 2.17801 2.18488 2.18697 2.19154 2.20538 2.20873 2.21688 2.22038 2.23134 2.23558 2.24263 2.24535 2.25794 2.26743 2.27379 2.27733 2.27874 2.29174 2.30112 2.31314 2.31985 2.32591 2.33818 2.34176 2.34459 2.35524 2.35805 2.36382 2.37012 2.37533 2.39403 2.39789 2.40620 2.41101 2.41407 2.41992 2.42349 2.43022 2.43528 2.44418 2.44650 2.45123 2.46055 2.46889 2.47493 2.47831 2.49257 2.49667 2.51129 2.51442 2.51975 2.52300 2.53049 2.54973 2.55577 2.56683 2.56968 2.58096 2.58685 2.59812 2.60145 2.61023 2.62359 2.62873 2.64253 2.64974 2.66081 2.66891 2.67747 2.68359 2.69597 2.69937 2.71444 2.71777 2.72756 2.74089 2.74887 2.75636 2.77209 2.78162 2.79756 2.80446 2.81364 2.83554 2.83736 2.85048 2.86134 2.87033 2.88503 2.89434 2.89965 2.90549 2.91118 2.91253 2.92697 2.94199 2.94773 2.95595 2.97354 2.98092 2.99231 3.00215 3.01194 3.02493 3.02749 3.03896 3.04292 3.04697 3.04803 3.06630 3.08399 3.09354 3.10101 3.11576 3.12033 3.13165 3.16069 3.16518 3.17273 3.17883 3.19011 3.20964 3.21964 3.23487 3.25354 3.27114 3.28800 3.30399 3.36449 3.36673 3.37058 3.37418 3.38850 3.39875 3.42676 3.46605 3.47594 3.48527 3.54743 3.59049 3.63588 3.68162 3.72469 3.86975 4.39490 4.43747 4.45217 4.48913 4.50847 4.52691 4.53833 4.54422 4.56389 4.59722 4.61190 4.62522 4.64241 4.66542 4.67080 4.70126 4.70775 4.74865 4.77510 4.79127 4.79900 4.82202 4.83353 4.87852 4.92562 4.95010 4.97971 5.00216 5.02182 5.04636 5.08351 5.11058 5.17361 5.23398 5.24532 5.27406
11.42379
-8.6027 4.9803 0.1755
9.9419
|XX|YY|ZZ|XY|XZ|YZ|
-157.6364 -207.2816 -205.3637 22.9886 9.4597 -6.0518
|XX|YY|ZZ|XY|XZ|YZ|
32.4575 -17.1877 -15.2698 22.9886 9.4597 -6.0518
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-278.7566 40.2068 19.9900 -20.1927 271.8376 87.9018 -41.8819 13.2915 23.6091 8.5999
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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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|
13.2127 17.7584 26.2933 29.9166 40.4576 46.7168 54.3305 54.8050 64.3477 67.1579 73.2453 74.0222 82.9328 102.0713 119.5476 129.3171 151.2947 172.8723 176.1798 201.4544 215.1086 223.4652 233.6650 237.3595 248.1808 261.1680 280.0366 305.1013 308.3321 323.6550 334.4160 348.2369 359.0563 369.1018 399.2438 437.4623 454.3507 467.4763 481.6246 496.3670 501.2718 515.2375 531.7111 537.5617 550.0427 585.0905 609.0513 614.1964 640.7798 645.7645 656.4257 677.8401 682.3633 698.8916 714.1828 753.4673 759.7686 776.6820 790.0158 799.6569 844.1323 847.9561 850.3702 866.4177 876.9172 877.9886 895.2938 903.7182 911.0094 935.8017 965.1887 971.9073 972.4268 992.2125 993.2664 1003.1386 1007.0436 1012.1105 1028.0280 1033.0023 1045.9309 1049.8976 1055.0682 1066.6908 1081.8064 1083.5710 1099.7353 1101.6705 1105.2528 1107.0775 1129.4026 1132.1253 1144.9449 1172.7808 1188.5964 1192.3232 1200.6167 1204.3039 1206.9647 1220.8127 1236.4140 1250.1142 1267.5853 1270.7167 1280.7475 1284.2242 1294.3621 1299.0140 1315.2548 1316.2481 1317.1882 1324.8142 1331.7852 1333.6122 1346.3584 1360.8763 1371.0779 1385.2147 1387.2340 1395.9748 1405.6593 1412.4857 1427.6426 1436.3103 1450.4244 1452.6788 1453.0350 1464.8452 1469.3669 1484.4354 1500.1408 1507.9282 1528.5224 1529.6921 1536.1974 1550.8328 1551.6625 1559.3914 1566.9817 1570.8759 1578.6251 1588.6833 1604.5617 1623.1243 1626.5170 1634.0278 1635.3505 1638.0012 1646.7638 1651.1147 1652.9345 1661.2450 1663.0301 1671.9430 1672.3581 1679.6019 1684.2781 1714.8909 1786.4044 1801.5323 1816.0871 1897.5671 1912.9500 1959.1596 3193.9493 3206.4547 3217.3780 3225.3618 3227.7762 3229.1252 3234.3422 3238.1505 3257.3541 3268.1591 3271.2226 3275.8012 3277.2786 3280.6374 3282.4031 3288.6561 3304.2284 3313.0657 3314.1046 3326.0742 3326.7982 3354.7085 3364.9963 3366.8740 3396.5572 3402.2182 3406.9024 3445.6500 3475.2514 3494.7407 3871.7584
5.4663 4.9731 4.5926 4.3945 4.6620 3.7044 6.0988 5.1728 4.6959 6.2741 5.0922 4.3794 4.6914 5.6347 6.6059 5.1569 5.1984 3.8798 5.1941 4.4191 3.1568 2.8321 4.2021 1.9088 3.3539 3.1403 3.2300 1.6940 2.9748 3.4299 4.0738 4.8054 4.2698 4.9334 4.9462 3.4098 2.9485 3.0372 3.5180 3.8575 2.7593 4.0931 3.7907 3.7642 3.8910 1.3654 5.4331 5.1585 4.3786 1.8754 2.8442 6.0438 4.0840 6.1061 2.8027 3.9124 3.7633 3.0193 3.9466 4.3093 5.9391 3.2531 4.7575 2.4768 1.2604 2.3462 2.5975 2.1013 3.7189 2.0382 2.0016 5.9145 3.5103 1.8750 1.7574 2.6656 2.4001 1.5975 1.5359 1.4353 2.7298 1.9021 2.9093 2.3753 2.0988 5.8782 2.0441 2.1812 1.3782 1.4910 1.6926 1.8799 3.0742 2.6564 2.5119 2.7502 2.1753 2.6950 2.7960 2.0537 3.4473 5.2842 2.2914 2.3095 2.8607 5.0919 1.2677 3.1352 1.7909 1.4484 1.3645 2.0110 1.5075 1.5116 1.7742 1.6384 1.8795 1.9624 1.2099 1.5570 1.9910 1.2654 1.8660 1.4477 1.7882 1.6252 1.4626 1.4144 1.4420 1.2727 1.3125 1.4095 1.7413 1.3086 1.9197 1.8492 1.4657 1.6128 1.5561 2.1430 1.6693 2.3020 2.8444 1.0907 1.0946 1.3145 1.0998 1.0975 1.0872 1.0482 1.1085 1.0577 1.6071 3.7988 1.6266 1.1002 1.1074 1.8860 5.3431 6.1564 5.8154 12.0508 11.6004 9.4618 1.0720 1.0345 1.0656 1.0692 1.0652 1.0688 1.0704 1.0621 1.0860 1.1074 1.1002 1.0878 1.0981 1.0960 1.1042 1.1052 1.0635 1.1003 1.0623 1.0975 1.1016 1.1073 1.1088 1.0897 1.0926 1.0927 1.0954 1.0944 1.1000 1.1051 1.0777
0.0006 0.0009 0.0019 0.0023 0.0045 0.0048 0.0106 0.0092 0.0115 0.0167 0.0161 0.0141 0.0190 0.0346 0.0556 0.0508 0.0701 0.0683 0.0950 0.1057 0.0861 0.0833 0.1352 0.0634 0.1217 0.1262 0.1492 0.0929 0.1666 0.2117 0.2684 0.3433 0.3243 0.3960 0.4645 0.3845 0.3586 0.3911 0.4808 0.5600 0.4085 0.6402 0.6314 0.6409 0.6936 0.2754 1.1874 1.1465 1.0593 0.4608 0.7221 1.6361 1.1204 1.7572 0.8423 1.3086 1.2799 1.0731 1.4513 1.6235 2.4934 1.3781 2.0270 1.0955 0.5711 1.0656 1.2267 1.0111 1.8185 1.0517 1.0986 3.2917 1.9557 1.0876 1.0215 1.5804 1.4341 0.9642 0.9564 0.9024 1.7595 1.2353 1.9081 1.5924 1.4472 4.0664 1.4566 1.5597 0.9919 1.0766 1.2720 1.4196 2.3744 2.1527 2.0909 2.3036 1.8475 2.3029 2.3998 1.8033 3.1049 4.8655 2.1692 2.1972 2.7647 4.9478 1.2513 3.1171 1.8253 1.4785 1.3948 2.0795 1.5753 1.5839 1.8949 1.7878 2.0817 2.2186 1.3718 1.7877 2.3178 1.4875 2.2408 1.7597 2.2164 2.0207 1.8194 1.7882 1.8343 1.6524 1.7403 1.8883 2.3969 1.8041 2.6692 2.6203 2.0791 2.3107 2.2512 3.1157 2.4510 3.4232 4.3147 1.6930 1.7061 2.0679 1.7329 1.7350 1.7371 1.6837 1.7845 1.7198 2.6188 6.2567 2.6804 1.8286 1.8508 3.2678 10.0463 11.7723 11.3006 25.5658 25.0110 21.3975 6.4429 6.2667 6.4992 6.5531 6.5388 6.5665 6.5973 6.5618 6.7893 6.9686 6.9365 6.8778 6.9490 6.9499 7.0093 7.0427 6.8412 7.1157 6.8744 7.1532 7.1835 7.3420 7.3972 7.2778 7.4265 7.4518 7.4907 7.6555 7.8274 7.9519 9.5180
0.4284 0.4197 0.5802 0.3610 2.2670 0.2655 2.5247 0.3063 0.1795 0.3142 4.0841 1.4738 8.3286 0.9273 1.4635 7.5922 3.6367 3.8713 4.5999 10.1873 1.5691 1.9899 0.3143 0.3832 3.6028 5.0809 2.0758 0.9132 0.5331 9.4282 3.5508 4.7486 1.0631 4.3770 10.6417 11.5223 7.3209 12.4948 14.6399 19.3505 2.3673 1.8284 8.3804 12.0250 4.7270 133.5127 15.9558 3.7774 5.6336 2.9916 8.7331 18.3297 3.7341 20.6895 16.6907 6.8220 2.4545 7.6175 1.6467 1.3460 10.6911 60.5128 51.2590 29.5598 70.7647 28.5264 36.2411 19.6810 25.1430 17.1945 7.4100 10.9896 3.9180 3.0073 3.8375 6.6057 13.6293 9.6579 20.5243 3.3863 1.7394 3.1659 11.2775 81.6448 14.3253 0.7657 45.3220 11.4728 2.7361 18.0526 11.3761 1.3163 4.0009 26.0182 12.9637 71.5096 27.7129 49.7544 21.7654 76.8864 25.8816 226.1385 8.1383 35.5356 56.7931 137.0425 3.1421 9.3266 20.8495 51.0099 11.6941 58.0027 83.9149 23.1966 138.5217 12.7951 99.5128 61.6206 2.4336 32.8046 9.9210 38.4546 36.8550 91.3202 175.0013 102.3281 68.6242 6.3444 0.3269 4.3561 5.5480 3.0288 193.6701 31.3614 125.6218 17.1900 30.6013 52.6288 91.5678 147.0415 13.1653 449.5453 114.4212 2.4159 8.1951 22.2146 0.8034 2.9397 10.4158 3.9894 4.8013 18.1085 21.3865 89.2769 17.8682 2.2468 4.1367 372.8071 106.5321 66.0587 56.7316 398.7390 333.4733 270.9801 72.4368 54.5698 10.7812 3.3983 22.9521 43.9017 54.4131 21.2354 49.6087 56.6526 33.5990 17.7372 7.4445 40.2750 19.7784 74.6756 22.3017 50.1213 22.2738 8.1000 42.0567 19.7040 6.5183 15.0005 1.7106 10.9752 13.0742 4.7383 0.3028 0.6006 38.2227
1.1618 2.0356 0.5292 2.1785 1.5103 2.9956 2.4562 0.3039 1.3798 1.3474 0.6120 1.0712 0.4226 1.0606 0.4518 0.3545 1.2859 0.2230 3.9230 0.5088 0.4822 0.3693 1.9203 2.1126 0.5916 0.7548 0.9074 0.6995 0.2160 1.0885 0.6480 0.5247 0.7697 3.6649 0.5700 0.8034 1.0858 1.7474 1.4417 1.5844 1.7296 1.0241 1.8932 0.9665 1.6358 0.3018 1.1024 1.3967 3.5284 1.1782 1.1391 2.4925 4.4250 2.3699 1.0429 1.3453 8.1345 7.9711 8.7882 3.1654 1.6010 2.1563 3.3791 4.1407 1.5628 3.4740 8.4373 1.4394 3.5406 0.9951 3.8683 5.1380 5.8656 12.6535 8.9558 1.1080 1.3867 2.4881 0.6723 5.1944 1.6636 2.7524 1.4995 1.4420 2.2003 27.3263 11.0343 6.0875 0.8679 9.7797 1.6852 6.3970 2.5466 10.8766 3.5329 6.5093 3.4853 6.8823 13.0126 6.9052 13.6071 2.8797 2.6306 0.8293 5.7871 0.8584 5.0085 3.2708 2.5467 5.3871 3.7679 12.2567 6.4922 5.8290 0.4965 5.1764 6.3608 7.1147 16.8413 6.1036 0.6099 6.3735 8.8431 12.2439 3.5325 17.4798 6.5880 5.0689 1.5070 0.9713 0.3864 0.3451 7.2048 0.6265 4.1020 7.6817 3.9892 3.8444 12.7541 11.4271 3.6065 28.0722 2.2866 11.6356 12.0277 9.3237 7.8414 14.3457 6.9588 25.2022 8.9306 11.3209 13.6802 176.1749 67.7004 7.9986 9.0163 4.9089 17.8120 79.1013 21.6037 37.4978 20.2715 6.6739 77.6762 106.7272 43.9764 23.4511 66.1353 69.4099 154.5485 91.8509 52.5313 50.7488 77.9165 37.1432 52.7660 125.4120 58.1006 85.1290 76.9773 98.6937 115.7598 34.3876 120.6908 64.3508 47.1500 85.1932 48.2739 51.4953 156.6539 107.0275 49.6470 94.3398 28.1785
0.7447 0.7421 0.7102 0.7439 0.6591 0.7435 0.7223 0.7425 0.6896 0.6647 0.7163 0.6926 0.7447 0.7496 0.7408 0.3061 0.6412 0.4547 0.7474 0.5812 0.4699 0.2085 0.6905 0.6510 0.3812 0.1930 0.7407 0.7491 0.3747 0.3210 0.5826 0.4401 0.7316 0.1631 0.7486 0.7222 0.1951 0.4929 0.6617 0.7239 0.0473 0.7474 0.7348 0.6573 0.2428 0.5988 0.6127 0.6962 0.4099 0.7186 0.7482 0.7426 0.0525 0.6717 0.3451 0.6097 0.0299 0.0901 0.0912 0.3322 0.1456 0.4047 0.4121 0.4214 0.6715 0.2883 0.2849 0.2157 0.6957 0.6243 0.2396 0.7197 0.7478 0.0791 0.1529 0.0616 0.5444 0.6715 0.7472 0.7484 0.5793 0.6015 0.7489 0.1929 0.7385 0.0971 0.4683 0.5181 0.6928 0.4678 0.3380 0.7005 0.7212 0.7488 0.6712 0.3064 0.3855 0.6036 0.5570 0.1867 0.4438 0.3613 0.7301 0.7253 0.1549 0.7338 0.7494 0.5167 0.5611 0.2492 0.6468 0.4545 0.6949 0.7081 0.5436 0.4674 0.7499 0.4252 0.7381 0.7361 0.7228 0.6959 0.1495 0.7482 0.1545 0.3082 0.3146 0.6178 0.7474 0.7482 0.5082 0.7039 0.5609 0.7019 0.5493 0.6180 0.5448 0.4109 0.4337 0.5347 0.6864 0.6640 0.7285 0.7310 0.6957 0.5919 0.6875 0.7473 0.7481 0.7474 0.7499 0.6437 0.5650 0.2534 0.3474 0.6358 0.6726 0.4750 0.5392 0.3491 0.6971 0.1663 0.1794 0.3106 0.2476 0.0265 0.2355 0.5839 0.6218 0.0817 0.0870 0.1200 0.1820 0.7410 0.4003 0.3626 0.7006 0.2301 0.7218 0.7455 0.0974 0.4437 0.0370 0.4334 0.5023 0.5953 0.7465 0.5158 0.2637 0.7490 0.1091 0.5022 0.2396 0.1595 0.1825
0.8537 0.8519 0.8306 0.8531 0.7946 0.8529 0.8387 0.8522 0.8163 0.7986 0.8347 0.8184 0.8537 0.8569 0.8511 0.4687 0.7814 0.6251 0.8555 0.7351 0.6394 0.3451 0.8169 0.7886 0.5520 0.3236 0.8511 0.8565 0.5452 0.4860 0.7363 0.6112 0.8450 0.2804 0.8562 0.8387 0.3265 0.6603 0.7964 0.8398 0.0904 0.8555 0.8471 0.7932 0.3907 0.7491 0.7599 0.8209 0.5814 0.8363 0.8560 0.8523 0.0998 0.8036 0.5131 0.7576 0.0581 0.1653 0.1671 0.4987 0.2542 0.5762 0.5837 0.5929 0.8034 0.4475 0.4434 0.3548 0.8206 0.7687 0.3865 0.8370 0.8557 0.1466 0.2652 0.1160 0.7050 0.8034 0.8553 0.8561 0.7336 0.7512 0.8564 0.3235 0.8496 0.1770 0.6379 0.6825 0.8185 0.6374 0.5052 0.8239 0.8380 0.8563 0.8033 0.4691 0.5565 0.7528 0.7154 0.3146 0.6148 0.5308 0.8440 0.8408 0.2683 0.8465 0.8568 0.6813 0.7188 0.3990 0.7855 0.6250 0.8200 0.8291 0.7043 0.6370 0.8571 0.5967 0.8493 0.8480 0.8391 0.8207 0.2601 0.8560 0.2676 0.4712 0.4786 0.7637 0.8555 0.8559 0.6739 0.8262 0.7187 0.8248 0.7091 0.7639 0.7053 0.5824 0.6051 0.6968 0.8140 0.7981 0.8429 0.8446 0.8205 0.7436 0.8148 0.8554 0.8559 0.8555 0.8571 0.7832 0.7221 0.4044 0.5156 0.7773 0.8042 0.6440 0.7007 0.5176 0.8215 0.2852 0.3042 0.4740 0.3970 0.0517 0.3812 0.7373 0.7668 0.1511 0.1600 0.2143 0.3079 0.8512 0.5718 0.5322 0.8240 0.3742 0.8385 0.8542 0.1776 0.6147 0.0713 0.6047 0.6687 0.7463 0.8549 0.6805 0.4174 0.8565 0.1968 0.6686 0.3866 0.2752 0.3087
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 65 66 67
6 8 6 6 6 6 6 6 6 8 7 6 6 6 6 6 7 6 1 6 8 6 8 7 6 6 1 6 6 6 8 6 8 6 6 6 6 8 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 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 12.00000 15.99491 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 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
7949.9966 40572.7294 41984.9686
1.00000 -0.00104 0.00246 0.00100 0.99989 0.01468 -0.00247 -0.01468 0.99989
1
0.01089 0.00213 0.00206
0.22701 0.04448 0.04299
19.01 25.55 37.83 43.04 58.21 67.22 78.17 78.85 92.58 96.63 105.38 106.50 119.32 146.86 172.00 186.06 217.68 248.72 253.48 289.85 309.49 321.52 336.19 341.51 357.08 375.76 402.91 438.97 443.62 465.67 481.15 501.04 516.60 531.06 574.42 629.41 653.71 672.59 692.95 714.16 721.22 741.31 765.01 773.43 791.39 841.81 876.29 883.69 921.94 929.11 944.45 975.26 981.77 1005.55 1027.55 1084.07 1093.14 1117.47 1136.66 1150.53 1214.52 1220.02 1223.49 1246.58 1261.69 1263.23 1288.13 1300.25 1310.74 1346.41 1388.69 1398.36 1399.11 1427.57 1429.09 1443.29 1448.91 1456.20 1479.10 1486.26 1504.86 1510.57 1518.01 1534.73 1556.48 1559.02 1582.27 1585.06 1590.21 1592.84 1624.96 1628.88 1647.32 1687.37 1710.13 1715.49 1727.42 1732.72 1736.55 1756.48 1778.92 1798.64 1823.77 1828.28 1842.71 1847.71 1862.30 1868.99 1892.36 1893.79 1895.14 1906.11 1916.14 1918.77 1937.11 1958.00 1972.68 1993.01 1995.92 2008.50 2022.43 2032.25 2054.06 2066.53 2086.84 2090.08 2090.59 2107.59 2114.09 2135.77 2158.37 2169.57 2199.20 2200.89 2210.25 2231.30 2232.50 2243.62 2254.54 2260.14 2271.29 2285.76 2308.61 2335.31 2340.20 2351.00 2352.90 2356.72 2369.33 2375.59 2378.20 2390.16 2392.73 2405.55 2406.15 2416.57 2423.30 2467.35 2570.24 2592.00 2612.94 2730.18 2752.31 2818.79 4595.38 4613.37 4629.09 4640.58 4644.05 4645.99 4653.50 4658.98 4686.61 4702.15 4706.56 4713.15 4715.27 4720.11 4722.65 4731.64 4754.05 4766.76 4768.26 4785.48 4786.52 4826.68 4841.48 4844.18 4886.89 4895.03 4901.77 4957.52 5000.11 5028.15 5570.60
0.599307
0.629796
0.630740
0.532949
-1689.404653
-1689.374164
-1689.373220
-1689.471011
3.279926D-04
MUNgauss
RevisionA2.0
retrievium
02-Feb-2020
DUDE COc1cccc(c1)C(=O)N2CCC3(CC2)N([C@H](CO3)C(=O)NC[C@H]4CCCO4)C(=O)c5ccco5 C35988398
RHF
6-31G(d)
(6D,10F)
C1
497.216201
|X|Y|Z|
52.491476 44.433164 142.689299
69.299347
31
|36.858105|
|13.624192|73.516695|
|8.016022|25.093347|36.858105|
|6.727855|13.984807|13.757272|36.858105|
|4.513950|9.242292|7.950205|13.694765|36.858105|
|3.789311|8.201888|6.845987|7.899975|13.828290|36.858105|
|3.985661|9.411821|7.916630|6.856200|7.967866|13.672452|36.858105|
|5.264825|14.596933|13.678515|7.928646|6.905407|7.926938|13.795739|36.858105|
|3.110063|6.996912|5.013885|4.446714|5.069789|7.652986|12.635354|7.552075|36.858105|
|2.735486|5.905771|4.105887|3.855986|4.530467|6.611339|8.143130|5.492810|15.824581|73.516695|
|2.904028|6.511964|4.341812|3.724301|3.978822|5.271437|7.724000|6.291344|13.984969|15.030889|53.358707|
|2.983975|6.657864|4.315494|3.681739|3.804669|4.708579|6.371052|5.874919|7.646384|9.545132|17.777460|36.858105|
|2.534191|5.367226|3.456436|3.173200|3.409218|4.154233|4.888351|4.274401|5.763166|8.218336|10.539212|12.431509|36.858105|
|2.143400|4.445235|2.806472|2.615581|2.829906|3.423552|3.902615|3.401358|4.920229|7.803552|8.800458|7.323127|12.335299|36.858105|
|2.124100|4.438135|2.818971|2.609707|2.846544|3.535187|4.124478|3.500698|5.810264|9.897365|10.503739|6.528203|7.420698|12.377510|36.858105|
|2.399790|5.163862|3.286019|2.919033|3.116824|3.929829|5.009470|4.314501|7.877004|12.485742|17.788176|7.881326|6.502752|7.289961|12.446526|36.858105|
|1.943173|3.966346|2.421852|2.246785|2.365295|2.742789|3.090597|2.845721|3.675847|5.939343|6.381501|5.473094|7.525856|12.779621|7.443909|5.391194|53.358707|
|1.770642|3.541231|2.154515|2.045427|2.164435|2.458590|2.662335|2.453847|3.037685|5.022403|4.905106|4.138119|5.702588|7.868863|5.215169|3.930446|17.862556|36.858105|
|1.621884|3.219320|1.947637|1.857186|1.965300|2.220392|2.385219|2.202562|2.729065|4.625547|4.319629|3.472582|4.446328|6.099083|4.703042|3.565532|12.371637|17.624515|0.500000|
|1.832741|3.659376|2.275349|2.207490|2.396723|2.754227|2.897430|2.584471|3.289953|5.486036|5.096957|4.229946|6.311159|8.329986|5.366226|3.917825|11.202964|12.384518|0.244268|36.858105|
|1.960804|3.977854|2.521919|2.434877|2.693036|3.218375|3.437024|2.950283|4.139780|6.965609|6.490059|5.093879|7.914518|13.530648|8.153936|5.152753|11.620312|8.250942|0.185424|13.723301|73.516695|
|1.747998|3.457313|2.069132|1.964022|2.041863|2.259233|2.430593|2.305269|2.656987|4.333509|4.224905|3.698971|4.825296|5.375380|3.860234|3.215037|10.364788|12.479045|0.245286|7.632255|9.519798|36.858105|
|1.891535|3.754272|2.228099|2.091900|2.143026|2.350829|2.557879|2.475213|2.740590|4.369470|4.405777|4.052140|5.159583|5.107870|3.686796|3.231553|9.188333|7.968541|0.164742|5.983249|8.366671|15.878410|73.516695|
|1.570127|3.059703|1.820947|1.750420|1.821111|1.987850|2.098150|1.994077|2.264623|3.765133|3.490782|2.942833|3.662277|4.046292|3.149237|2.660857|7.057607|7.895046|0.207427|6.012195|7.633474|14.084143|15.027551|53.358707|
|1.502060|2.892761|1.700042|1.637760|1.684083|1.805590|1.894620|1.830746|2.000476|3.320593|3.042698|2.565301|3.054586|3.192093|2.586885|2.276109|5.269142|5.027349|0.133399|4.247876|5.865925|7.781873|12.094584|17.910246|36.858105|
|1.412257|2.712572|1.575773|1.506543|1.534856|1.639745|1.733965|1.694658|1.835209|3.059424|2.799475|2.327477|2.663389|2.808011|2.362215|2.120702|4.695560|4.168901|0.116156|3.407115|4.996471|5.764184|9.504651|10.498075|12.509017|36.858105|
|1.477949|2.854976|1.650615|1.562074|1.581629|1.694350|1.813269|1.785359|1.926100|3.187596|2.978719|2.500748|2.826931|2.971103|2.494518|2.263194|5.103759|4.348430|0.118859|3.415171|5.110841|6.082377|10.670472|9.484318|8.919908|17.585935|0.500000|
|1.324298|2.514567|1.448718|1.391705|1.408801|1.485804|1.558985|1.536707|1.625875|2.717955|2.443889|2.015542|2.252746|2.316771|1.995725|1.828674|3.704515|3.146296|0.087093|2.731331|4.127131|4.045855|7.080534|6.754007|7.451889|12.379991|0.242269|36.858105|
|1.210245|2.289778|1.323166|1.279230|1.302238|1.373733|1.431152|1.401509|1.498145|2.533782|2.229636|1.803779|2.012252|2.104671|1.847225|1.683398|3.319646|2.832550|0.081055|2.507645|3.817816|3.426105|5.741142|5.823616|5.707009|7.919126|0.162297|12.438401|36.858105|
|1.209459|2.303358|1.335183|1.285452|1.313333|1.397873|1.465035|1.427570|1.554553|2.641852|2.329945|1.868975|2.089474|2.245648|1.984108|1.790437|3.622638|3.113175|0.092484|2.665954|4.066905|3.666025|5.906921|6.279399|5.525719|8.165629|0.175541|8.064232|12.510724|36.858105|
|1.317468|2.530245|1.474897|1.414334|1.449856|1.556337|1.641286|1.591525|1.756327|2.967361|2.665746|2.163701|2.467888|2.691885|2.319554|2.059148|4.504443|4.033475|0.120892|3.285674|4.869728|4.995364|7.672115|9.219943|7.979825|13.407790|0.259179|8.051978|8.183265|13.523058|73.516695|
|1.938125|3.966773|2.368200|2.153389|2.215323|2.533404|2.913726|2.783062|3.432421|5.512184|6.082977|5.181283|5.883925|7.637547|6.106496|5.249344|19.174891|7.614963|0.181707|5.235467|9.601051|6.144740|10.763074|6.079841|3.579771|3.408963|0.107577|2.712412|2.406111|2.647750|5.795039|36.858105|
|2.104354|4.381053|2.599900|2.308059|2.345085|2.697372|3.209352|3.124583|3.840991|6.034352|7.183309|6.043980|5.863491|6.770310|6.256583|6.325649|11.559883|5.305981|0.130247|4.229467|8.243066|4.578316|8.522746|4.807647|2.987117|2.880849|0.090405|2.385854|2.124806|2.302184|4.873662|15.804627|73.516695|
|1.722900|3.458262|2.027428|1.860355|1.896944|2.119153|2.382423|2.314953|2.713624|4.459947|4.535544|3.742022|4.119475|4.942545|4.261157|3.801323|10.523002|6.377200|0.174135|4.290075|7.282360|5.977160|10.127461|6.425694|3.885191|3.985388|0.131724|3.082526|2.723342|3.099748|6.925191|12.845884|14.756753|36.858105|
|1.664121|3.320992|1.913285|1.744118|1.754458|1.935030|2.179020|2.162483|2.442783|4.028974|4.019258|3.255622|3.368778|3.793077|3.482351|3.318589|6.956053|4.410685|0.122206|3.299557|5.703212|4.397326|7.874407|5.103894|3.335194|3.609891|0.121299|2.926365|2.590402|2.940048|6.282264|7.520318|11.913477|14.182791|36.858105|
|1.489788|2.929246|1.683112|1.555110|1.567398|1.710317|1.888810|1.869658|2.086661|3.491268|3.325723|2.659704|2.802771|3.138610|2.885956|2.705104|5.575644|3.917991|0.113938|2.978946|4.997108|4.071226|7.038134|5.120692|3.466153|4.027802|0.136901|3.260309|2.929275|3.461464|7.340826|5.183578|8.043107|8.580595|13.289067|36.858105|
|1.455151|2.854043|1.657363|1.548233|1.576808|1.725701|1.884491|1.838453|2.086618|3.509914|3.301951|2.648974|2.909108|3.346455|2.989582|2.686910|6.155225|4.698033|0.144180|3.414322|5.512784|4.940238|7.935096|6.481152|4.221275|4.995409|0.167875|3.756294|3.417202|4.254298|9.725373|5.303101|7.602035|8.780925|8.610330|14.199480|36.858105|
|1.571824|3.112709|1.829738|1.707983|1.754403|1.944724|2.135065|2.055833|2.400363|4.011209|3.869861|3.149604|3.598357|4.345585|3.702937|3.190246|8.932058|6.922293|0.215884|4.448086|7.047322|6.818422|10.185648|8.068433|4.673908|4.950241|0.161917|3.591616|3.220519|3.850965|9.166207|7.656378|9.584683|14.091043|8.626996|8.630732|14.212170|73.516695|
|17.555000|16.438854|7.018045|6.723192|4.564146|3.724484|3.779559|4.751857|2.954222|4.617437|3.778241|2.924110|2.545831|2.132865|2.075953|2.298052|2.636693|1.785439|0.045258|1.861238|3.504515|1.779037|3.436766|2.181515|1.541374|1.440202|0.041712|1.355360|1.235841|1.227525|2.376240|1.914731|3.650841|1.706538|1.639833|1.475524|1.449887|2.787447|0.500000|
|17.644405|17.008346|5.881501|4.904261|3.617971|3.182850|3.413438|4.421437|2.791582|4.398167|3.642971|2.766408|2.353259|2.015175|1.996813|2.257256|2.527750|1.692602|0.043239|1.729283|3.264296|1.682510|3.246070|2.063180|1.459204|1.383801|0.040366|1.303588|1.189823|1.188224|2.293041|1.876256|3.634222|1.685670|1.646159|1.476483|1.431975|2.728805|0.300052|0.500000|
|17.557444|16.443252|7.056836|6.740419|4.588892|3.751679|3.803942|4.780986|2.983093|4.786566|3.701094|2.714749|2.338259|2.012810|2.021597|2.277261|2.474554|1.663851|0.042627|1.731544|3.308309|1.630129|3.102050|2.006250|1.407330|1.324397|0.038338|1.243455|1.144236|1.145686|2.211349|1.804978|3.468872|1.609809|1.554228|1.398703|1.369814|2.625587|0.298942|0.299951|0.500000|
|7.448174|12.472761|8.874160|17.759954|8.930225|5.646012|4.946813|5.629706|3.556675|5.659175|4.201917|3.097151|2.743390|2.302754|2.281219|2.509766|2.746637|1.862948|0.047273|2.001613|3.858642|1.809662|3.426380|2.219782|1.542012|1.423091|0.040857|1.326487|1.221733|1.221322|2.373452|1.942495|3.672092|1.704644|1.609199|1.448259|1.441551|2.803852|0.224706|0.145722|0.223227|0.500000|
|3.912089|7.453250|5.660443|8.939013|17.714373|8.950818|5.655929|4.968595|4.126878|6.904004|4.551412|3.224356|3.018426|2.569713|2.570751|2.735150|2.956931|2.026247|0.051479|2.263257|4.465769|1.918800|3.551660|2.359828|1.610899|1.465119|0.041646|1.352331|1.257108|1.263686|2.467795|2.022579|3.753392|1.753841|1.622751|1.465158|1.481978|2.918841|0.112800|0.089007|0.113278|0.216971|0.500000|
|3.132193|6.511201|4.941044|5.623376|8.906531|17.750965|8.907921|5.649684|7.145777|12.587118|6.741731|4.327916|4.089410|3.514289|3.681612|3.914135|3.771250|2.514210|0.063492|2.883935|6.099059|2.272306|4.129412|2.739739|1.812856|1.637955|0.046708|1.479461|1.377468|1.406357|2.785214|2.508879|4.669141|2.100906|1.901790|1.691592|1.722790|3.465341|0.086269|0.075037|0.086973|0.124133|0.214513|0.500000|
|4.886666|13.541177|8.964199|5.661437|4.970957|5.628305|8.885457|17.740945|6.919881|9.024233|9.123263|6.309904|4.283821|3.458374|3.593772|4.639092|4.027494|2.499802|0.062407|2.559937|5.170731|2.354233|4.527077|2.752399|1.857590|1.737840|0.051341|1.571705|1.427692|1.460304|2.898932|2.985097|6.150753|2.474173|2.338436|1.994436|1.935215|3.836607|0.119838|0.121705|0.120565|0.124219|0.107827|0.123938|0.500000|
|2.859124|6.324464|3.865697|3.244559|3.237085|3.814809|4.989406|5.040098|5.786068|7.854167|12.552015|17.657124|8.793052|6.464232|5.840234|7.244545|7.648626|4.112605|0.096702|3.903797|7.946814|3.774985|7.529443|4.052270|2.617957|2.425758|0.073796|2.093678|1.857468|1.933530|3.989036|5.979255|13.849057|4.247621|3.764288|2.967813|2.882008|6.065816|0.077198|0.075501|0.071724|0.077705|0.077415|0.097605|0.162314|0.500000|
|3.504515|8.059055|5.373204|4.438045|4.452626|5.374129|7.435910|7.421316|7.160535|8.826549|12.385749|17.683159|8.915569|5.442408|4.873145|5.683858|5.913471|3.550125|0.083700|3.712676|7.581704|3.327308|6.602210|3.692514|2.426674|2.195580|0.065106|1.934862|1.727613|1.765614|3.594955|4.135159|8.279207|3.195314|2.853647|2.389190|2.375725|4.909329|0.096394|0.088580|0.086625|0.101497|0.101805|0.129131|0.211651|0.303168|0.500000|
|2.470846|5.143254|3.217984|2.965410|3.104696|3.593962|4.095543|3.800036|4.459743|6.558236|7.649897|8.845315|17.578884|8.795131|5.491359|4.925214|10.072494|6.118155|0.127028|6.417271|11.823862|5.780374|12.036403|5.695400|3.511762|2.997050|0.089015|2.513687|2.198121|2.257521|4.792640|5.942237|9.991315|4.329997|3.522205|2.949113|3.081613|6.796217|0.069906|0.064344|0.062692|0.072694|0.077432|0.097007|0.106695|0.214995|0.212290|0.500000|
|2.578820|5.413743|3.600529|3.439587|3.862031|4.832292|5.343794|4.379607|6.050874|8.771800|9.419618|8.929805|17.540590|8.995797|6.429384|5.588986|7.775916|4.913445|0.110410|6.132184|14.074385|4.214651|7.783523|4.589369|2.849006|2.455243|0.070913|2.109866|1.906973|1.962955|4.071117|4.501382|7.883177|3.400967|2.847164|2.446598|2.560543|5.508434|0.072708|0.065457|0.066721|0.081951|0.095629|0.136517|0.115074|0.174342|0.221310|0.301742|0.500000|
|1.915887|3.944901|2.454128|2.281615|2.458498|2.963001|3.378687|2.967506|4.492120|7.975877|7.626144|4.955806|5.498693|8.844757|17.570211|8.801075|9.937330|5.237671|0.141034|4.999054|12.258182|3.793849|6.251851|4.301996|2.579093|2.398020|0.070428|2.013111|1.881830|2.054651|4.275643|6.358124|11.095262|4.625336|3.752791|3.120154|3.250734|7.194026|0.051943|0.050543|0.050868|0.056258|0.062534|0.085650|0.085489|0.133058|0.108365|0.125277|0.134060|0.500000|
|2.094919|4.342193|2.807741|2.668336|3.000050|3.805128|4.251340|3.449068|6.046263|11.257920|9.293404|5.551910|6.428275|9.082520|17.584337|8.953870|7.767739|4.578798|0.117088|5.193091|14.754922|3.462833|5.826671|3.975660|2.420007|2.188966|0.063171|1.871599|1.750404|1.867947|3.841051|4.629283|8.225372|3.503004|2.931441|2.515966|2.632010|5.667397|0.057063|0.054204|0.055983|0.064665|0.076092|0.115151|0.094909|0.131568|0.123935|0.134133|0.178633|0.303250|0.500000|
|2.316695|4.941272|3.148688|2.832728|3.052636|3.856635|4.795401|4.075877|7.619911|14.491913|12.525682|5.707506|4.894476|5.441367|8.901260|17.680060|5.815034|3.331035|0.086650|3.372845|7.731522|2.762723|4.883124|3.206808|2.039084|1.914350|0.056293|1.669777|1.554317|1.653783|3.339740|4.178482|8.617440|3.246013|2.912757|2.436540|2.415787|4.980086|0.061082|0.060497|0.062062|0.067895|0.074982|0.108664|0.119822|0.146848|0.127563|0.108340|0.126083|0.208046|0.224184|0.500000|
|2.344715|5.032225|3.091309|2.698357|2.791611|3.376543|4.272421|3.976311|5.910721|9.287277|12.593045|7.202521|5.732895|6.352830|8.798391|17.688241|7.424622|3.873067|0.098380|3.627672|7.944317|3.244038|5.876676|3.636368|2.303069|2.185246|0.065741|1.880375|1.721064|1.839611|3.765399|5.991909|14.684812|4.290358|3.832129|3.011860|2.910805|6.105052|0.062089|0.062263|0.061321|0.065326|0.068338|0.091367|0.124471|0.220747|0.146645|0.130235|0.130767|0.215482|0.174916|0.301667|0.500000|
|1.682847|3.320398|2.057858|2.022657|2.206546|2.508009|2.581635|2.303257|2.901512|4.975034|4.342229|3.457282|4.730288|5.962772|4.500829|3.367677|8.108483|8.683981|0.223797|17.638993|16.807767|6.170995|8.529172|7.763205|4.094890|3.286804|0.088823|2.666605|2.518648|2.690793|5.825734|4.236682|6.239347|3.712245|2.943591|2.747773|3.190320|7.142087|0.047515|0.044163|0.044514|0.051414|0.058737|0.073886|0.062995|0.089276|0.086337|0.131546|0.133389|0.121599|0.126822|0.083551|0.086689|0.500000|
|1.925335|3.830518|2.386057|2.330961|2.525599|2.864174|2.977784|2.676320|3.256108|5.314716|4.973673|4.316960|6.592489|6.954634|4.585607|3.606234|8.988541|8.744475|0.175872|17.555392|16.530289|7.575096|11.687350|8.111368|4.445981|3.431646|0.094993|2.797853|2.523193|2.604784|5.652846|4.627881|6.919086|3.853569|3.059936|2.772348|3.122857|6.990850|0.054909|0.050275|0.050229|0.058861|0.066390|0.082503|0.072893|0.109092|0.109478|0.205313|0.186775|0.114740|0.124396|0.086280|0.093102|0.300450|0.500000|
|1.481799|2.883269|1.718302|1.656476|1.731612|1.896367|1.995073|1.884528|2.175163|3.669358|3.330834|2.731358|3.353954|3.860822|3.108275|2.591832|6.709565|7.548726|0.237113|5.757256|7.471905|9.451713|10.932162|26.045109|9.154234|6.882233|0.168969|4.580723|4.273495|4.927918|13.128530|4.254376|5.976044|4.609513|3.669832|3.785360|4.985242|10.951126|0.041831|0.039749|0.038872|0.042893|0.045951|0.053747|0.053064|0.076536|0.069455|0.102195|0.086615|0.088883|0.080683|0.064511|0.072134|0.163588|0.146757|0.500000|
|1.596499|3.071929|1.799979|1.731299|1.769103|1.884735|1.979559|1.928298|2.062364|3.383826|3.139068|2.702350|3.210459|3.209005|2.572056|2.299544|5.175856|4.709505|0.118165|4.124009|5.785378|7.441264|13.828928|12.614220|17.644692|8.867474|0.215903|6.666162|4.817898|4.422990|10.186601|3.539328|5.359707|3.716572|3.231259|3.254009|3.770323|7.443618|0.045776|0.043086|0.041296|0.045343|0.046899|0.052145|0.054304|0.076669|0.072048|0.105674|0.083101|0.069901|0.066757|0.056891|0.064629|0.106796|0.126165|0.180589|0.500000|
|1.421353|2.717314|1.600247|1.557394|1.608917|1.715795|1.777508|1.709886|1.866202|3.125935|2.792262|2.317284|2.745635|2.865669|2.367699|2.083003|4.543167|4.291276|0.117061|3.897542|5.418982|5.843347|9.092366|12.566899|17.556514|8.879707|0.174539|6.965776|6.104013|5.534783|12.659664|3.049173|4.617051|3.244927|2.834769|2.961023|3.553198|6.843819|0.040626|0.038288|0.037177|0.040933|0.043108|0.048143|0.047818|0.064803|0.061427|0.085953|0.072891|0.065582|0.062647|0.052453|0.057954|0.109316|0.113721|0.219242|0.301384|0.500000|
|1.313327|2.490516|1.423908|1.360301|1.367378|1.438033|1.516880|1.507965|1.578739|2.634565|2.378468|1.959030|2.148675|2.196169|1.914633|1.779572|3.507777|2.881070|0.079537|2.487311|3.842887|3.618332|6.527913|5.653554|5.605268|8.785398|0.226466|17.565992|8.809674|6.774656|11.482315|2.637697|4.186487|3.041327|2.990160|3.386506|3.758199|6.155013|0.037243|0.036108|0.034200|0.036074|0.036364|0.039570|0.043102|0.057132|0.052335|0.066361|0.055550|0.053734|0.049616|0.045207|0.051288|0.066761|0.070470|0.107301|0.148908|0.140857|0.500000|
|1.352810|2.557468|1.473061|1.421369|1.436946|1.506229|1.571512|1.551859|1.622445|2.702762|2.423895|2.012345|2.253826|2.271330|1.945176|1.789492|3.558300|3.014012|0.081583|2.697714|4.066788|3.902280|7.034011|6.399639|7.268559|8.682850|0.187613|17.573764|8.669724|5.746606|10.464461|2.569937|4.060901|2.825930|2.664130|2.868154|3.228275|5.676581|0.038688|0.036945|0.035223|0.037757|0.038417|0.041589|0.043870|0.057649|0.054263|0.070466|0.059171|0.053862|0.050995|0.045372|0.050785|0.073014|0.078591|0.116637|0.204335|0.200508|0.302649|0.500000|
|1.148854|2.162968|1.243770|1.203115|1.220104|1.280544|1.332161|1.310728|1.388184|2.352788|2.055435|1.652905|1.818560|1.889050|1.680556|1.548365|2.940473|2.450254|0.069916|2.196286|3.406929|2.889917|4.935930|4.696299|4.360272|5.681334|0.130076|8.665749|17.583959|8.710155|10.352171|2.153223|3.434519|2.426386|2.356885|2.669787|3.019050|4.983192|0.032572|0.031478|0.030216|0.032043|0.032773|0.035598|0.037117|0.047350|0.044197|0.054824|0.048022|0.047547|0.044350|0.039943|0.044052|0.061200|0.061432|0.095705|0.108294|0.127627|0.218913|0.193229|0.500000|
|1.199861|2.265427|1.315277|1.280094|1.309651|1.380134|1.427051|1.389749|1.490337|2.527707|2.202591|1.777994|2.001657|2.091187|1.829996|1.656661|3.251474|2.816510|0.080520|2.560835|3.861212|3.379021|5.585819|5.883981|5.764612|6.676536|0.136763|8.780308|17.553275|8.848642|12.289107|2.306908|3.621661|2.548385|2.383441|2.631604|3.070493|5.324075|0.034134|0.032647|0.031578|0.033997|0.035273|0.038607|0.039078|0.050324|0.047454|0.060627|0.053284|0.051566|0.048616|0.042583|0.046620|0.072604|0.072057|0.120865|0.134071|0.192953|0.174144|0.217763|0.301473|0.500000|
|1.184873|2.255764|1.300511|1.246321|1.267160|1.347115|1.418670|1.390511|1.506169|2.560091|2.262389|1.807272|1.988803|2.133739|1.910677|1.744782|3.444700|2.867631|0.084998|2.438754|3.800478|3.312425|5.463588|5.349149|4.520785|6.649876|0.164361|6.819062|8.797251|17.511256|16.495610|2.583509|4.039929|3.086444|3.032850|3.702620|4.437269|6.723233|0.033295|0.032469|0.031174|0.032918|0.033793|0.037513|0.039723|0.052396|0.047395|0.059385|0.051605|0.055221|0.049702|0.044889|0.050236|0.067611|0.065930|0.114898|0.106174|0.120671|0.187218|0.137617|0.217755|0.174095|0.500000|
|1.157787|2.201969|1.280909|1.238910|1.271983|1.355437|1.413220|1.369191|1.503756|2.575466|2.238240|1.774958|1.987522|2.157466|1.927143|1.728574|3.434859|2.963678|0.089843|2.588687|3.966646|3.349497|5.303369|5.723552|4.711857|5.952899|0.134279|5.733985|8.665357|17.606019|16.701485|2.477329|3.841612|2.853512|2.687092|3.125335|3.832315|6.283881|0.032611|0.031532|0.030592|0.032712|0.034119|0.038084|0.038762|0.050614|0.046528|0.058927|0.052323|0.055747|0.050839|0.044669|0.049023|0.074114|0.069513|0.130381|0.105716|0.137778|0.137030|0.127028|0.193685|0.218366|0.300797|0.500000|
|1.739991|3.490782|1.991486|1.793113|1.786129|1.966317|2.242113|2.259438|2.507969|4.109592|4.155577|3.342418|3.291758|3.585024|3.400770|3.413275|6.162014|3.777049|0.102290|2.974561|5.289441|3.736256|6.924809|4.338798|2.893796|3.083622|0.101645|2.594678|2.302033|2.552156|5.294015|6.615613|12.425610|8.868311|17.828796|8.438429|5.855985|10.466370|0.047283|0.048104|0.045014|0.045901|0.045614|0.053184|0.068964|0.110462|0.081621|0.094410|0.077133|0.100300|0.079297|0.083448|0.113039|0.073601|0.077742|0.085855|0.079609|0.069425|0.074300|0.066742|0.059002|0.059186|0.073282|0.065214|0.500000|
|1.411661|2.755812|1.570831|1.452979|1.456781|1.576722|1.733718|1.729148|1.896008|3.186930|2.979648|2.358663|2.442898|2.678787|2.509867|2.398164|4.542566|3.217000|0.093193|2.554727|4.317065|3.365143|5.905696|4.354595|3.060074|3.619887|0.120521|3.084677|2.811246|3.299528|6.634389|4.069775|6.649445|5.845643|8.459250|17.805337|8.824268|10.456258|0.038791|0.039075|0.036885|0.037799|0.037936|0.043225|0.051260|0.072784|0.059720|0.071107|0.060092|0.074862|0.061695|0.060919|0.073908|0.066325|0.066861|0.089500|0.080415|0.074140|0.091318|0.075256|0.072804|0.069490|0.101322|0.082873|0.192493|0.500000|
|1.360550|2.647311|1.538144|1.449871|1.480768|1.611341|1.738301|1.690683|1.909048|3.236541|2.967736|2.363209|2.614029|2.982833|2.674352|2.390890|5.275735|4.257848|0.134359|3.212835|5.097032|4.564636|7.156596|6.545776|4.409482|5.521053|0.174732|4.131418|3.924035|5.278110|12.181350|4.236479|6.219493|6.041121|5.820260|8.596225|17.844541|16.567224|0.037787|0.037169|0.035704|0.037688|0.038928|0.044894|0.049014|0.070135|0.059633|0.076898|0.065265|0.080398|0.066888|0.060484|0.070637|0.085952|0.082033|0.146291|0.105194|0.105423|0.113383|0.095538|0.095259|0.096431|0.155780|0.132014|0.123074|0.194747|0.500000|
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