Version2.0
2020-04-08T01:00:21Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
28-Mar-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(cc1C)NC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)N[C@@H]5CCC[C@@H]([C@@H]5C)C)C6CC6)O3 C35394269
RHF
6-31G(d)
(6D,7F)
Cc1ccc(cc1C)NC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)N[C@@H]5CCC[C@@H]([C@@H]5C)C)C6CC6)O3
C01[X(C29H37N3O4)]
213
C1
614
O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)N[C@@H]1CCC[C@@H]([C@@H]1C)C)C1CC1)O2)Nc1ccc(c(c1)C)C
O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)N[C@@H]1CCC[C@@H]([C@@H]1C)C)C1CC1)O2)Nc1ccc(c(c1)C)C
C[C@H]1CCC[C@@H](NC(=O)[C@H]2N(C3CC3)C(=O)[C@@H]4[C@@H]([C@@H]5O[C@]24C=C5)C(=O)Nc6ccc(C)c(C)c6)[C@H]1C
InChIKey=KGCNAULEANMBFN-ZQJODEMWSA-N
InChI=1S/C29H37N3O4/c1-15-8-9-19(14-17(15)3)30-26(33)23-22-12-13-29(36-22)24(23)28(35)32(20-10-11-20)25(29)27(34)31-21-7-5-6-16(2)18(21)4/h8-9,12-14,16,18,20-25H,5-7,10-11H2,1-4H3,(H,30,33)(H,31,34)/t16-,18-,21+,22+,23+,24-,25+,29-/m0/s1
InChI=1/C29H37N3O4/c1-15-8-9-19(14-17(15)3)30-26(33)23-22-12-13-29(36-22)24(23)28(35)32(20-10-11-20)25(29)27(34)31-21-7-5-6-16(2)18(21)4/h8-9,12-14,16,18,20-25H,5-7,10-11H2,1-4H3,(H,30,33)(H,31,34)/t16-,18-,21+,22+,23+,24-,25+,29-/m0/s1/f/h30-31H
Cc1ccc(cc1C)NC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)N[C@@H]5CCC[C@@H]([C@@H]5C)C)C6CC6)O3
C01[X(C29H37N3O4)]
213
C01
614
O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)N[C@@H]1CCC[C@@H]([C@@H]1C)C)C1CC1)O2)Nc1ccc(c(c1)C)C
O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)N[C@@H]1CCC[C@@H]([C@@H]1C)C)C1CC1)O2)Nc1ccc(c(c1)C)C
C[C@H]1CCC[C@@H](NC(=O)[C@H]2N(C3CC3)C(=O)[C@@H]4[C@@H]([C@@H]5O[C@]24C=C5)C(=O)Nc6ccc(C)c(C)c6)[C@H]1C
InChIKey=KGCNAULEANMBFN-ZQJODEMWSA-N
InChI=1S/C29H37N3O4/c1-15-8-9-19(14-17(15)3)30-26(33)23-22-12-13-29(36-22)24(23)28(35)32(20-10-11-20)25(29)27(34)31-21-7-5-6-16(2)18(21)4/h8-9,12-14,16,18,20-25H,5-7,10-11H2,1-4H3,(H,30,33)(H,31,34)/t16-,18-,21+,22+,23+,24-,25+,29-/m0/s1
InChI=1/C29H37N3O4/c1-15-8-9-19(14-17(15)3)30-26(33)23-22-12-13-29(36-22)24(23)28(35)32(20-10-11-20)25(29)27(34)31-21-7-5-6-16(2)18(21)4/h8-9,12-14,16,18,20-25H,5-7,10-11H2,1-4H3,(H,30,33)(H,31,34)/t16-,18-,21+,22+,23+,24-,25+,29-/m0/s1/f/h30-31H
3945.5603653770
-1582.5227629
1-A
26863.6781
132
482
614
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11.76611
-6.8714 -0.5082 -1.0582
6.9710
|XX|YY|ZZ|XY|XZ|YZ|
-203.4640 -208.0045 -218.1884 9.0505 9.4414 -9.3127
|XX|YY|ZZ|XY|XZ|YZ|
6.4216 1.8811 -8.3028 9.0505 9.4414 -9.3127
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-95.8372 -6.2747 -10.2061 -10.6828 15.1538 -16.6522 -23.7939 -0.4325 8.3274 -4.4915
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
11.7344 15.8995 16.8358 22.4537 33.0233 42.0029 57.2273 62.3279 66.1494 69.1665 79.9266 100.2495 126.1147 129.4542 140.9763 142.5304 156.2138 163.7323 182.5004 193.3725 211.1863 219.8428 232.1087 250.0314 263.3201 265.8815 267.4676 283.7177 316.4813 323.9965 325.9110 337.5015 343.5056 347.3583 359.5523 375.5044 384.7575 403.7290 417.7673 436.7504 445.7376 475.9495 494.0105 498.5986 502.2309 509.0099 539.9835 543.1521 578.7142 588.3556 601.5695 615.0254 624.4961 642.8705 647.0193 657.3358 700.1452 733.1669 781.1205 786.5942 792.2191 805.6734 808.8681 817.5309 820.7321 830.4455 854.2425 865.0588 885.1225 891.8943 902.4049 914.6339 921.2717 929.1353 934.3414 941.6058 956.8889 960.1617 969.8566 978.5758 1011.2026 1016.6357 1034.3415 1042.6666 1043.6873 1048.5869 1058.1266 1070.0179 1071.9579 1073.1077 1075.6265 1085.4063 1091.2589 1111.6514 1114.2543 1117.4246 1124.0841 1128.4105 1139.5991 1155.8685 1158.8763 1169.9463 1178.9636 1181.4489 1194.8492 1202.5627 1212.8157 1220.3721 1226.8860 1229.6303 1235.1560 1257.3933 1259.9679 1273.3953 1282.6927 1297.4872 1307.1634 1308.0746 1316.8308 1318.1149 1323.3806 1335.5600 1340.4296 1354.5034 1362.6892 1366.1090 1376.3978 1395.4542 1400.2994 1411.0373 1431.0354 1436.2797 1443.1458 1443.9738 1461.1572 1465.2622 1469.9634 1482.1705 1488.4253 1490.6518 1506.8837 1514.4199 1521.5820 1529.6047 1537.2595 1539.6939 1550.7199 1558.3330 1559.5247 1567.4973 1574.4780 1577.9726 1579.4762 1596.4479 1608.6139 1626.8125 1636.0918 1637.8116 1638.3789 1641.2261 1642.4733 1643.7514 1646.7234 1655.8540 1656.9015 1663.4247 1667.2745 1683.7063 1717.6291 1749.8981 1810.9233 1812.1873 1831.7733 1924.7911 1939.8972 1945.6567 3166.4035 3190.1908 3192.6683 3195.1984 3196.2594 3200.1270 3201.7418 3211.3473 3220.2626 3231.3243 3235.2809 3242.1280 3242.1458 3242.5761 3246.5456 3253.4479 3260.5643 3265.3391 3271.9609 3274.8579 3276.7469 3277.9014 3285.6096 3286.2802 3312.5466 3322.9539 3338.4330 3351.5182 3375.8474 3402.6971 3411.2267 3412.5635 3431.0758 3437.0083 3448.1503 3795.7859 3880.5280
4.9736 4.1584 3.5424 4.0509 5.1166 9.5220 4.0291 4.4761 3.5874 3.5671 5.2189 4.4325 6.8148 1.0608 3.7561 2.6649 3.6292 3.3915 1.1991 2.2316 4.8834 4.0385 1.2350 4.0464 3.5079 2.5282 1.7264 3.1659 2.4287 2.6466 4.4732 2.0203 2.5017 5.3273 6.0797 4.8151 4.0628 6.3793 3.7958 3.9796 3.3130 3.7781 2.9968 3.3605 3.2399 1.3100 3.8521 3.5340 3.7166 2.5201 2.9695 4.7504 4.3239 2.2025 3.7370 3.5842 4.9648 4.6771 1.2561 3.0694 2.9556 3.1974 4.3679 2.3781 2.6745 3.1191 1.4256 4.0758 2.4168 3.3884 2.1921 3.8519 1.8407 2.8452 1.4155 3.6063 2.7272 2.4657 3.2281 2.1753 2.5031 1.4525 1.7658 2.9672 2.8516 2.7257 2.4243 2.1837 1.8369 1.3474 1.7690 1.9432 1.8389 1.9370 1.6882 2.0543 2.4445 2.1710 1.5971 1.4277 1.8477 2.2727 2.8909 1.5927 1.3164 1.3567 1.4960 3.8468 1.4345 3.0578 2.2907 2.6527 1.1980 2.2796 2.1345 1.7165 2.1701 2.0807 2.1038 1.4273 1.6561 2.0724 1.6924 1.6322 1.8484 1.5063 1.8042 1.3213 2.8351 1.7684 1.7816 1.9205 1.5310 1.2119 1.6608 1.3360 1.2697 1.7960 1.6876 1.5929 1.5198 1.9091 1.4552 1.4280 1.4403 1.6300 1.5547 1.8414 1.3760 1.2760 1.2642 1.3360 2.4312 2.5942 1.0991 1.0460 1.0823 1.0804 1.1556 1.0455 1.0996 1.0526 1.0667 1.0684 1.0809 1.0929 1.3533 2.3753 1.9884 3.0697 4.2028 4.7939 2.9859 7.6149 9.4421 9.7596 1.0840 1.0713 1.0642 1.0391 1.0579 1.0387 1.0441 1.0815 1.0427 1.1000 1.0926 1.0864 1.1008 1.1018 1.1017 1.0872 1.1029 1.1022 1.0896 1.1009 1.1003 1.0858 1.1010 1.1005 1.0838 1.0588 1.0650 1.0894 1.0956 1.0924 1.0896 1.1172 1.1152 1.1092 1.0921 1.0805 1.0787
0.0004 0.0006 0.0006 0.0012 0.0033 0.0099 0.0078 0.0102 0.0092 0.0101 0.0196 0.0262 0.0639 0.0105 0.0440 0.0319 0.0522 0.0536 0.0235 0.0492 0.1283 0.1150 0.0392 0.1490 0.1433 0.1053 0.0728 0.1501 0.1433 0.1637 0.2799 0.1356 0.1739 0.3787 0.4631 0.4000 0.3544 0.6126 0.3903 0.4473 0.3878 0.5042 0.4309 0.4922 0.4815 0.2000 0.6618 0.6143 0.7334 0.5140 0.6331 1.0587 0.9935 0.5363 0.9217 0.9125 1.4339 1.4813 0.4516 1.1189 1.0929 1.2228 1.6838 0.9365 1.0614 1.2674 0.6129 1.7970 1.1156 1.5881 1.0517 1.8985 0.9205 1.4472 0.7281 1.8838 1.4713 1.3393 1.7890 1.2273 1.5080 0.8845 1.1131 1.9006 1.8301 1.7658 1.5992 1.4731 1.2436 0.9142 1.2059 1.3488 1.2902 1.4104 1.2349 1.5113 1.8198 1.6287 1.2220 1.1238 1.4621 1.8328 2.3675 1.3098 1.1073 1.1560 1.2965 3.3755 1.2722 2.7240 2.0590 2.4711 1.1205 2.1779 2.0692 1.7026 2.1847 2.0976 2.1493 1.4611 1.7089 2.1780 1.7916 1.7643 2.0223 1.6563 2.0138 1.5160 3.2753 2.0745 2.1496 2.3342 1.8787 1.4888 2.0892 1.6900 1.6164 2.3246 2.2028 2.0854 2.0332 2.5797 1.9850 1.9686 2.0054 2.2766 2.2028 2.6346 1.9717 1.8472 1.8464 1.9600 3.5735 3.8954 1.6757 1.6310 1.7070 1.7075 1.8277 1.6592 1.7478 1.6757 1.7043 1.7259 1.7483 1.7817 2.2165 3.9673 3.4563 5.5383 8.1205 9.2756 5.9030 16.6219 20.9352 21.7677 6.4034 6.4239 6.3915 6.2505 6.3674 6.2670 6.3061 6.5711 6.3706 6.7673 6.7379 6.7279 6.8173 6.8256 6.8416 6.7802 6.9080 6.9241 6.8730 6.9562 6.9603 6.8735 7.0028 7.0025 7.0071 6.8880 6.9931 7.2099 7.3562 7.4520 7.4700 7.6657 7.7352 7.7202 7.6503 9.1725 9.5705
0.2006 0.1483 0.0884 0.1521 0.5275 6.0862 2.3008 0.3273 0.2471 0.5549 1.6934 3.1484 7.3872 0.0057 1.7559 2.7804 3.9500 1.3468 0.1897 2.9319 0.2317 3.7689 0.3991 7.7087 0.1995 0.9204 0.1508 2.1667 1.1723 1.4431 12.2385 2.0220 0.3154 1.0293 21.0725 1.9018 1.8984 19.5335 1.5501 1.6771 0.7025 13.8508 4.6659 3.8630 13.3564 71.4495 7.7008 5.0066 16.3709 0.8924 5.1303 17.3395 6.1695 2.2418 16.2981 1.7749 8.1633 26.7654 139.8529 1.3595 1.7382 9.2242 2.2625 10.1038 41.5131 13.7482 6.7784 22.0839 11.9181 22.9277 6.3160 34.0452 4.4282 1.5395 51.3182 2.6791 3.0201 6.6658 0.2367 1.5678 12.4371 20.1987 3.2072 33.8338 14.9161 4.3232 4.5183 17.0679 2.1232 2.6598 1.4045 9.0999 10.5485 35.9908 0.4122 15.2351 1.6782 3.2437 21.3201 4.2069 2.9757 1.7128 10.1234 0.0952 1.6092 5.4216 19.5839 36.0640 8.9254 20.3460 1.3515 2.4181 4.1217 40.5268 3.0472 23.9923 11.9177 0.6624 9.5547 0.6746 5.4705 4.0342 106.9534 59.0498 30.0018 66.1855 13.4806 5.2921 57.1659 30.3321 35.0182 182.9258 75.0736 1.7324 23.8045 17.0384 1.2551 29.0972 17.4460 21.5180 3.1718 30.1104 30.2927 22.4658 1.8521 110.1384 1.6179 24.2966 35.2081 1.5351 16.5589 14.9260 95.2759 228.7973 0.7908 0.0054 6.4776 1.8480 19.1604 11.2180 19.7814 5.4460 3.9729 1.3145 0.3400 0.5340 8.2419 116.2482 517.7213 110.3768 228.0437 131.1000 72.2907 349.7058 65.1538 722.9782 16.5534 14.2229 30.6468 22.0646 13.0441 81.0750 50.2368 24.0459 15.8350 53.9435 59.9356 8.5291 16.9598 56.9722 54.0583 20.5892 53.5685 50.9470 37.6407 35.1504 76.5835 3.3342 29.4674 22.7711 18.0917 19.7325 15.8025 25.8516 12.7675 1.5781 4.3627 3.1385 11.4540 6.2676 0.3489 331.2576 32.9323
0.6568 0.0575 2.9738 0.3525 0.9445 0.9456 0.5710 1.2504 1.0794 0.1559 0.2129 0.5186 0.4196 0.2026 0.3486 0.1004 0.4331 0.7038 0.3556 0.1328 1.3841 1.1447 0.1019 3.0747 1.6071 0.6634 0.4565 0.3615 0.3219 0.5434 1.4330 0.1236 1.1464 0.9415 0.3641 3.3566 4.3365 4.0869 0.4270 0.8529 3.6237 1.2880 0.5075 0.3484 1.6445 0.9654 3.3483 4.0127 11.4843 0.8362 3.0220 3.7721 1.6071 1.0248 5.4510 1.2221 0.5845 0.8256 4.6150 1.1785 4.5794 8.0776 33.1918 2.1720 3.0651 6.9223 1.0087 1.4645 2.5061 3.5864 3.4965 1.7866 2.8519 11.3121 1.6469 7.1411 0.5471 0.8882 6.3422 1.3737 5.2172 2.8363 7.9582 3.6427 1.8813 12.9329 11.7700 5.9917 4.6126 2.7210 4.8458 2.3562 5.6843 4.4520 0.2628 2.3479 7.0368 3.6147 5.7455 1.6352 6.5498 3.7741 6.2492 0.2006 0.5676 0.6202 24.7122 2.5767 3.8997 10.5699 8.4198 3.6041 1.1152 2.8164 5.3204 3.7704 7.3908 3.8651 14.5917 7.3719 4.2502 3.4897 5.2668 9.4765 13.1002 11.8530 14.1081 2.4690 2.0030 7.7897 2.8804 14.5521 15.4324 15.7853 2.1249 4.7126 4.3279 3.3841 13.6740 8.5390 2.5660 3.1519 1.0631 4.1638 2.9818 3.8642 2.0738 1.0248 16.3207 0.8019 34.6209 1.1966 1.3271 0.5174 8.7805 27.1002 11.2133 25.4023 4.5017 12.2026 17.7921 7.9869 30.7668 1.4904 2.9079 8.0789 6.8409 1.9575 4.5578 3.1190 122.9590 47.9040 39.4252 38.0993 1.9949 15.0948 47.4016 75.8148 38.6933 51.3732 15.8680 277.0563 84.0186 41.5226 202.3384 92.5871 106.6072 44.6477 38.6490 98.2152 147.0798 46.4490 101.1677 39.7718 28.2308 51.7271 73.6793 57.0603 67.1635 61.5246 35.1593 67.5959 160.3505 76.1681 113.5131 79.0694 90.6435 70.5855 28.7556 132.0226 34.9068 138.5237 27.8625
0.7487 0.6995 0.7471 0.7454 0.6700 0.5421 0.6086 0.7216 0.7203 0.5196 0.7283 0.5939 0.4328 0.7498 0.7131 0.7198 0.0759 0.6036 0.7438 0.6696 0.7471 0.5521 0.5518 0.3795 0.7233 0.3066 0.7351 0.1079 0.2555 0.2424 0.6534 0.5198 0.1302 0.5957 0.6931 0.2259 0.4321 0.7444 0.6422 0.6369 0.2829 0.7499 0.7458 0.4226 0.2744 0.6890 0.3505 0.7375 0.2029 0.6557 0.2057 0.7355 0.3059 0.6677 0.6354 0.5654 0.4349 0.5744 0.4651 0.7091 0.2545 0.1351 0.0956 0.4271 0.3978 0.0774 0.7213 0.6319 0.7358 0.4100 0.4277 0.5988 0.6900 0.2458 0.6091 0.5073 0.2430 0.5605 0.2131 0.1130 0.6018 0.7336 0.7436 0.5496 0.5145 0.3471 0.3282 0.3062 0.7462 0.7105 0.6563 0.4888 0.7436 0.7198 0.6103 0.2863 0.4702 0.5170 0.6824 0.7489 0.7396 0.6632 0.7499 0.6861 0.7441 0.7457 0.4631 0.6980 0.3152 0.2890 0.1302 0.3951 0.6097 0.6646 0.2559 0.7462 0.5850 0.4008 0.1302 0.5543 0.4815 0.5827 0.4586 0.3371 0.1950 0.6747 0.4150 0.4966 0.6236 0.3088 0.7500 0.1571 0.3330 0.7165 0.7226 0.7438 0.7478 0.5546 0.6311 0.6788 0.7324 0.6976 0.6444 0.7264 0.5311 0.2727 0.4804 0.5308 0.6808 0.7389 0.3827 0.7485 0.5970 0.7015 0.7486 0.7500 0.7410 0.7238 0.7254 0.7484 0.7345 0.7008 0.7492 0.7449 0.5834 0.7285 0.5263 0.2084 0.6194 0.5604 0.2557 0.7485 0.5988 0.2389 0.3925 0.4458 0.5924 0.2883 0.5377 0.1009 0.7499 0.0354 0.0619 0.3908 0.0222 0.4179 0.2388 0.2948 0.6831 0.3492 0.7497 0.2133 0.6879 0.7493 0.1673 0.7475 0.6216 0.2224 0.6500 0.7434 0.6407 0.2333 0.0830 0.5626 0.1564 0.4769 0.4883 0.7398 0.7496 0.1233 0.2416 0.2307 0.1448
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298.150
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1.00000 -0.00062 -0.00032 0.00062 0.99997 -0.00790 0.00032 0.00790 0.99997
1
0.01464 0.00206 0.00187
0.30500 0.04301 0.03895
16.88 22.88 24.22 32.31 47.51 60.43 82.34 89.68 95.17 99.52 115.00 144.24 181.45 186.26 202.83 205.07 224.76 235.57 262.58 278.22 303.85 316.30 333.95 359.74 378.86 382.54 384.83 408.21 455.35 466.16 468.91 485.59 494.23 499.77 517.32 540.27 553.58 580.88 601.07 628.39 641.32 684.79 710.77 717.37 722.60 732.35 776.92 781.47 832.64 846.51 865.52 884.88 898.51 924.95 930.92 945.76 1007.35 1054.86 1123.86 1131.73 1139.83 1159.18 1163.78 1176.24 1180.85 1194.83 1229.06 1244.63 1273.49 1283.24 1298.36 1315.95 1325.50 1336.82 1344.31 1354.76 1376.75 1381.46 1395.41 1407.95 1454.89 1462.71 1488.19 1500.16 1501.63 1508.68 1522.41 1539.52 1542.31 1543.96 1547.59 1561.66 1570.08 1599.42 1603.16 1607.72 1617.31 1623.53 1639.63 1663.04 1667.36 1683.29 1696.27 1699.84 1719.12 1730.22 1744.97 1755.84 1765.22 1769.16 1777.11 1809.11 1812.81 1832.13 1845.51 1866.79 1880.72 1882.03 1894.63 1896.47 1904.05 1921.57 1928.58 1948.83 1960.61 1965.53 1980.33 2007.75 2014.72 2030.17 2058.94 2066.49 2076.36 2077.56 2102.28 2108.19 2114.95 2132.51 2141.51 2144.72 2168.07 2178.91 2189.22 2200.76 2211.77 2215.28 2231.14 2242.09 2243.81 2255.28 2265.32 2270.35 2272.51 2296.93 2314.44 2340.62 2353.97 2356.45 2357.26 2361.36 2363.15 2364.99 2369.27 2382.40 2383.91 2393.30 2398.84 2422.48 2471.29 2517.71 2605.51 2607.33 2635.51 2769.35 2791.08 2799.37 4555.75 4589.97 4593.54 4597.18 4598.70 4604.27 4606.59 4620.41 4633.24 4649.15 4654.85 4664.70 4664.72 4665.34 4671.06 4680.99 4691.22 4698.09 4707.62 4711.79 4714.51 4716.17 4727.26 4728.22 4766.02 4780.99 4803.26 4822.09 4857.09 4895.72 4907.99 4909.92 4936.55 4945.09 4961.12 5461.29 5583.21
0.671448
0.703142
0.704086
0.604489
-1581.851315
-1581.819621
-1581.818676
-1581.918274
3.340533D-04
MUNgauss
RevisionA2.0
retrievium
08-Apr-2020
DUDE Cc1ccc(cc1C)NC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)N[C@@H]5CCC[C@@H]([C@@H]5C)C)C6CC6)O3 C35394269
RHF
6-31G(d)
(6D,10F)
C1
491.278407
|X|Y|Z|
55.302081 25.227931 152.213296
59.661188
29
|36.858105|
|12.603930|36.858105|
|7.573550|13.744023|36.858105|
|5.012952|7.872132|13.774206|36.858105|
|4.413664|6.791843|7.947638|13.740138|36.858105|
|4.999873|7.886800|6.925240|7.959172|13.699461|36.858105|
|7.503653|13.619518|7.974004|6.861888|7.883058|13.728411|36.858105|
|6.439178|7.529017|5.030459|4.442477|5.024892|7.617140|12.597481|36.858105|
|3.326601|4.518658|5.198492|7.976453|13.482094|7.702799|5.102780|3.830130|53.358707|
|2.852346|3.675312|3.932343|5.220505|7.699158|6.263824|4.312874|3.530669|19.256902|36.858105|
|2.861263|3.636971|3.661120|4.519312|6.589389|6.560709|4.509274|3.880681|11.485152|15.832590|73.516695|
|2.344562|2.879013|3.110498|3.953180|4.974026|4.193403|3.217937|2.760146|10.512806|12.387763|14.394883|36.858105|
|2.268813|2.759429|2.938602|3.651249|4.558050|3.992109|3.101997|2.706074|8.990890|9.192148|12.377141|17.565559|0.500000|
|2.084330|2.487058|2.617232|3.160511|3.830108|3.472736|2.782785|2.487149|6.943090|7.498597|12.257059|12.193560|0.241793|36.858105|
|2.138339|2.547491|2.617522|3.103843|3.834004|3.646181|2.914747|2.653819|6.601134|7.280562|14.416100|8.540983|0.191063|17.749166|0.500000|
|1.814462|2.115404|2.218198|2.611407|3.040280|2.802166|2.329061|2.125460|5.241228|4.983948|8.288232|7.615266|0.202314|12.516597|0.236427|36.858105|
|1.737349|2.014214|2.150347|2.537694|2.857457|2.567669|2.166559|1.957455|4.910353|4.350578|6.893545|6.553766|0.167928|8.389266|0.164391|14.450688|36.858105|
|1.914059|2.251222|2.456982|2.976263|3.331260|2.875688|2.397342|2.112758|5.930627|5.177880|7.699524|7.935530|0.171517|9.028846|0.170406|8.491816|12.533542|36.858105|
|2.162689|2.606319|2.910400|3.687193|4.197203|3.427185|2.773985|2.372618|8.227070|6.904128|8.985257|12.155157|0.243874|7.985068|0.158048|6.640555|7.596374|12.295111|36.858105|
|2.051610|2.443328|2.725613|3.392574|3.764961|3.121498|2.575962|2.222774|7.027578|5.529528|7.547500|8.639065|0.229472|6.068019|0.127899|5.946404|7.061219|8.640470|17.597299|0.500000|
|2.277814|2.750745|3.197520|4.132343|4.362109|3.404341|2.819681|2.359762|8.104564|5.739269|7.678633|6.982476|0.152449|5.375218|0.121273|4.477836|5.103463|7.989853|12.519574|0.252799|36.858105|
|2.554079|3.137793|3.821473|5.181245|5.111038|3.756848|3.126571|2.538817|9.207845|5.569130|7.430489|5.783051|0.134432|4.344098|0.104241|3.633295|3.927904|5.365122|7.822260|0.188005|15.843292|73.516695|
|2.023318|2.376508|2.713375|3.326400|3.430459|2.821686|2.416369|2.074216|5.839676|4.323885|6.304654|5.189879|0.118155|4.746823|0.109024|4.199197|5.094525|8.201795|8.150408|0.184208|14.055765|14.922789|53.358707|
|1.821667|2.113136|2.339471|2.794311|2.973103|2.551416|2.189936|1.927509|5.021933|4.006776|6.089824|5.161384|0.119114|5.401212|0.119688|5.169928|7.047930|12.505828|7.756655|0.178326|8.060678|9.646736|17.921405|36.858105|
|1.768032|2.033975|2.229084|2.618048|2.779405|2.431285|2.109316|1.874828|4.552785|3.661571|5.787313|4.445831|0.102948|5.002906|0.116862|4.690669|5.928892|8.885561|5.771987|0.133495|6.088087|8.060546|12.416743|17.577854|0.500000|
|1.626719|1.856275|2.043256|2.388030|2.498872|2.182074|1.908716|1.702101|4.097296|3.196565|4.964992|4.046984|0.101444|4.149029|0.094967|4.451907|6.313692|7.607710|5.718443|0.157263|5.654189|7.630856|10.483880|12.446909|0.243529|36.858105|
|1.623866|1.851788|2.050133|2.398920|2.487456|2.159128|1.893263|1.683019|4.078210|3.105786|4.765604|3.927534|0.102348|3.771663|0.086758|4.091922|5.596219|6.268930|5.637768|0.173958|5.546290|7.786136|9.102915|8.003652|0.162746|15.838435|73.516695|
|1.480328|1.667437|1.811070|2.074021|2.167195|1.935892|1.716167|1.553533|3.457896|2.718170|4.368650|3.321659|0.084629|3.585336|0.085260|3.947103|5.329202|5.642397|4.228482|0.115089|4.135381|5.945582|7.251283|7.843310|0.209789|14.179861|15.054374|53.358707|
|1.343822|1.496933|1.615949|1.824041|1.892119|1.710727|1.534986|1.402745|2.964031|2.303920|3.750148|2.756453|0.072636|2.922722|0.071194|3.286952|4.211426|4.109687|3.363180|0.095424|3.265044|4.925317|5.330595|4.987676|0.132997|7.720863|11.974402|17.783022|36.858105|
|1.351299|1.508086|1.628639|1.843513|1.917604|1.731246|1.548988|1.414439|3.021730|2.345515|3.793061|2.845099|0.076467|2.956043|0.071341|3.407036|4.418047|4.135130|3.495485|0.103032|3.302603|4.995386|5.190873|4.736700|0.119375|7.461940|13.638199|12.723823|17.602226|0.500000|
|1.253994|1.387888|1.479297|1.652465|1.727380|1.588609|1.432437|1.325226|2.676361|2.107975|3.508819|2.489473|0.066116|2.728861|0.067996|3.124901|3.835168|3.547221|2.882865|0.080559|2.735021|4.190902|4.314568|3.993367|0.112474|5.205613|8.092352|10.603975|12.447897|0.248030|36.858105|
|1.151229|1.263606|1.341609|1.483697|1.541351|1.427876|1.299481|1.209844|2.357411|1.836741|3.075437|2.131830|0.057648|2.287534|0.057838|2.603897|3.071988|2.828757|2.420892|0.068854|2.308503|3.629824|3.534847|3.088303|0.085482|3.882340|6.548292|6.821380|7.557032|0.192653|12.444146|36.858105|
|1.115336|1.217932|1.298766|1.428759|1.465480|1.353471|1.241101|1.153176|2.220073|1.701945|2.839723|1.942919|0.052376|2.041035|0.051872|2.253767|2.628126|2.524046|2.220022|0.063211|2.182816|3.486357|3.363361|2.831407|0.078410|3.539167|6.106766|6.007579|6.478202|0.161864|7.508036|12.445403|36.858105|
|1.178814|1.291634|1.390555|1.538010|1.564902|1.429052|1.308102|1.204977|2.380764|1.803813|2.968947|2.066493|0.055546|2.123259|0.053366|2.317218|2.746612|2.712001|2.423961|0.069813|2.431315|3.884571|3.793858|3.137581|0.084758|4.105403|7.364895|6.769218|7.593382|0.195559|6.427876|7.498969|12.406195|36.858105|
|1.188421|1.304417|1.404703|1.557267|1.588014|1.448671|1.323019|1.217948|2.425778|1.836564|3.010624|2.120660|0.057676|2.155092|0.053867|2.382073|2.834449|2.748192|2.494764|0.073312|2.466020|3.944274|3.773717|3.104687|0.081682|4.119525|7.807408|6.440489|7.111958|0.218744|5.833947|6.949778|8.957623|17.478601|0.500000|
|1.289356|1.424456|1.544857|1.727162|1.758790|1.588567|1.442866|1.317816|2.706495|2.054961|3.347937|2.380820|0.062797|2.455934|0.060917|2.652028|3.236631|3.314531|2.879021|0.081756|2.940913|4.591468|4.809093|4.094262|0.110874|5.751915|9.728416|10.356023|12.334736|0.248285|7.448744|6.369397|7.463617|12.312506|0.249099|36.858105|
|1.344136|1.488951|1.628961|1.829641|1.847374|1.651903|1.499274|1.359438|2.850096|2.134335|3.435097|2.471627|0.065200|2.482443|0.061164|2.643939|3.233749|3.405870|3.056610|0.088055|3.201177|5.026613|5.262540|4.285715|0.111572|6.164920|11.367162|9.499026|8.970233|0.224047|5.511595|4.858915|5.503153|8.907212|0.223159|17.528336|0.500000|
|1.276352|1.403713|1.520842|1.688852|1.709511|1.549316|1.416252|1.295688|2.599639|1.968030|3.234599|2.229826|0.057987|2.325840|0.058604|2.438575|2.898015|3.065306|2.649077|0.072972|2.780971|4.390105|4.632253|3.865277|0.111600|4.850746|7.674393|8.645174|7.410280|0.152556|5.985423|5.036991|5.962850|7.370586|0.152193|12.412723|0.248969|36.858105|
|1.124910|1.223404|1.318660|1.445402|1.453753|1.329923|1.228948|1.133442|2.182045|1.631307|2.691849|1.831279|0.049264|1.856775|0.047182|1.982851|2.294321|2.312158|2.124882|0.061019|2.178080|3.561688|3.363907|2.665503|0.072465|3.304691|6.004337|5.119559|4.884987|0.128551|4.316883|4.886494|7.516223|12.446961|0.249499|7.413886|0.189234|6.201949|36.858105|
|1.978504|2.284784|2.631258|3.134505|3.081382|2.565210|2.265843|1.951063|4.895791|3.481739|5.285975|3.828101|0.090828|3.592317|0.087580|3.224709|3.744507|5.177305|5.117167|0.125632|7.759626|11.905046|18.104478|7.600398|0.195382|5.859172|9.298104|6.315274|3.588184|0.094278|2.926058|2.443156|2.403499|2.739716|0.074087|3.486599|0.107364|3.552682|2.510417|36.858105|
|1.749729|1.976819|2.251361|2.598075|2.526476|2.157555|1.945841|1.703707|3.904059|2.782694|4.327675|3.073655|0.076221|2.929571|0.072245|2.776557|3.259906|4.113106|3.983697|0.105382|5.246839|8.496472|10.187882|5.872663|0.153431|5.750167|9.586860|6.575865|3.938993|0.102026|3.095643|2.622247|2.674809|3.172784|0.084535|4.155158|0.134792|4.313324|2.970645|12.662846|36.858105|
|1.983759|2.266702|2.658722|3.121320|2.932229|2.431776|2.192317|1.879915|4.498295|3.056582|4.657447|3.259022|0.080507|2.950645|0.073202|2.705489|3.076896|3.933122|4.198279|0.110615|6.098654|11.189651|10.226366|5.073766|0.128077|4.590381|8.138101|5.111993|3.148392|0.084845|2.571788|2.230610|2.248950|2.610598|0.071326|3.215716|0.102376|3.233778|2.475032|12.791670|12.752466|36.858105|
|2.023424|2.395657|2.571881|3.105027|3.587732|3.163750|2.602437|2.304191|6.332300|6.000215|9.442467|8.302312|0.165313|13.478303|0.255882|8.392103|8.369774|13.547260|8.382103|0.164468|6.446947|8.572868|8.635501|7.902356|0.213793|5.155428|7.709811|5.966207|3.348928|0.091124|3.064299|2.486928|2.231344|2.340512|0.064952|2.797519|0.078429|2.699135|2.035797|4.572114|3.555617|3.484679|73.516695|
|17.531569|8.803387|5.879482|4.284491|3.943099|4.561119|6.641505|6.490667|4.169529|2.668844|4.789549|2.221548|0.060680|1.977186|0.056365|1.742189|1.661965|1.806333|2.039291|0.054319|2.113330|4.172123|2.557212|1.708772|0.045922|1.541103|2.748725|1.913999|1.285018|0.036039|1.202963|1.109868|1.074072|1.132794|0.031822|1.231597|0.035623|1.213543|1.081235|1.824073|1.628734|1.830974|3.373268|0.500000|
|17.532042|8.804508|5.880605|4.286929|3.944949|4.561193|6.643195|6.491099|4.163108|2.701666|4.917425|2.229236|0.059529|2.023498|0.058267|1.759031|1.678811|1.845546|2.050115|0.053649|2.152202|4.225144|2.637578|1.760335|0.047931|1.568118|2.760932|1.957252|1.304891|0.036283|1.224853|1.123821|1.088103|1.144726|0.031944|1.251759|0.036078|1.246236|1.092616|1.903645|1.684235|1.889870|3.507831|0.302728|0.500000|
|17.576483|8.859000|7.313037|4.778000|3.968782|4.172417|5.553868|4.727913|4.201769|2.630162|4.599873|2.209290|0.059249|1.964196|0.055380|1.723804|1.669978|1.847271|2.084451|0.055224|2.231694|4.491347|2.717928|1.783246|0.048050|1.601926|2.852553|1.984386|1.327238|0.037040|1.233864|1.135451|1.106356|1.173819|0.032842|1.283188|0.037290|1.273096|1.126178|1.980901|1.765789|2.018216|3.434195|0.302126|0.302120|0.500000|
|7.042966|8.935483|17.698956|8.977116|5.662098|4.977700|5.656604|4.089685|5.749920|3.312737|5.463124|2.746676|0.072310|2.346372|0.064639|2.025244|1.990758|2.270469|2.655234|0.069887|2.971978|6.345030|3.506836|2.209400|0.058617|1.954711|3.501939|2.368177|1.562591|0.043679|1.426906|1.300400|1.268535|1.363124|0.038194|1.510493|0.044404|1.492547|1.302913|2.562535|2.229821|2.658983|4.165332|0.152806|0.152845|0.226200|0.500000|
|4.095275|5.620306|8.915881|17.712026|8.913657|5.650868|4.945875|3.551681|10.018863|4.900140|7.231345|3.984175|0.101091|3.154401|0.083743|2.637522|2.629609|3.149166|3.973912|0.102227|4.764305|11.584613|5.124550|3.036342|0.077989|2.594337|4.673965|3.023747|1.945271|0.054633|1.738136|1.556768|1.507740|1.639924|0.046133|1.854874|0.055145|1.811192|1.544382|3.599527|2.953222|3.695790|5.671044|0.099377|0.099483|0.113905|0.216741|0.500000|
|4.082258|5.633276|4.986879|5.666999|8.940214|17.816397|8.944429|7.105392|9.553013|6.816545|14.761470|4.468385|0.120144|3.789186|0.114418|3.027019|2.693314|2.951511|3.457849|0.087173|3.277847|6.168805|3.734233|2.552091|0.067795|2.183134|3.818784|2.652677|1.722791|0.048494|1.613980|1.448745|1.362202|1.428158|0.040259|1.583731|0.045439|1.539961|1.321155|2.453677|2.072353|2.287679|5.887376|0.107497|0.107557|0.095994|0.108075|0.124385|0.500000|
|6.510171|6.680705|4.589084|3.969279|4.296044|5.905214|8.816731|17.535017|4.590028|3.151352|6.157415|2.514612|0.067632|2.318582|0.068981|1.987234|1.841038|1.992307|2.197472|0.056931|2.211215|4.209222|2.690008|1.840539|0.050246|1.625065|2.838930|2.034123|1.350373|0.037616|1.280490|1.169599|1.117832|1.165180|0.032577|1.274033|0.036412|1.261773|1.099495|1.883749|1.649859|1.813292|3.885820|0.173279|0.211346|0.133183|0.107763|0.090396|0.153953|0.500000|
|6.511033|6.680854|4.588747|3.967411|4.293668|5.905107|8.813628|17.533544|4.598599|3.099542|5.911596|2.503548|0.069333|2.249598|0.065885|1.963009|1.818859|1.943202|2.184129|0.057733|2.169098|4.156766|2.604879|1.781816|0.047945|1.595038|2.825637|1.985675|1.328370|0.037344|1.255526|1.153882|1.102624|1.152595|0.032447|1.252782|0.035945|1.227864|1.087893|1.806530|1.597573|1.761069|3.705159|0.211366|0.173313|0.133195|0.107753|0.090318|0.153773|0.302698|0.500000|
|4.727595|5.561442|4.194977|3.993511|4.795448|7.375232|8.851490|17.590874|5.259241|3.743889|7.675081|2.910757|0.079916|2.657310|0.080231|2.263667|2.049738|2.185960|2.437468|0.063247|2.366658|4.441466|2.832904|1.962880|0.053093|1.730592|3.031559|2.155381|1.428648|0.040061|1.357021|1.236911|1.171644|1.218661|0.034250|1.331813|0.038003|1.305905|1.140432|1.932609|1.685491|1.839256|4.284630|0.132913|0.132932|0.103936|0.096185|0.090837|0.229285|0.302002|0.301797|0.500000|
|3.090961|4.067783|4.937532|7.678956|9.342404|5.745665|4.279346|3.287149|25.961137|9.506930|10.904575|7.414098|0.174874|4.831162|0.121151|3.792883|3.731363|4.676942|7.005668|0.167819|7.724002|17.837109|6.883964|4.089010|0.099975|3.326944|5.984958|3.724831|2.331206|0.066247|2.065579|1.814647|1.719230|1.867193|0.052962|2.140576|0.063423|2.044857|1.712342|4.166806|3.264479|3.889577|8.309446|0.079015|0.078516|0.081993|0.117068|0.235594|0.143611|0.082014|0.082582|0.090506|0.500000|
|1.727645|1.994475|2.060997|2.384214|2.772681|2.627306|2.209605|2.054613|4.625594|4.309523|7.527663|5.912629|0.174222|8.234476|0.196411|17.758493|8.831671|5.769249|5.008466|0.132777|3.627362|5.474310|4.636186|4.036485|0.104248|3.682791|6.188554|4.614806|2.960695|0.086029|2.898997|2.482741|2.136321|2.164559|0.062155|2.414984|0.066413|2.216740|1.860889|2.731870|2.412500|2.357037|10.347958|0.046489|0.046615|0.045444|0.052333|0.066119|0.079865|0.053283|0.053093|0.061334|0.091526|0.500000|
|1.601461|1.834355|1.957267|2.277619|2.512293|2.273211|1.952942|1.777881|4.197325|3.558505|5.709122|4.962798|0.134922|5.724544|0.124491|8.812217|17.773427|8.213444|5.888103|0.169390|4.363570|6.172396|6.133192|6.155860|0.145082|6.677565|10.975608|8.058761|4.931884|0.151139|4.484451|3.565378|2.959831|3.084543|0.090020|3.600453|0.098772|3.094303|2.509422|3.459542|3.168312|2.923425|10.324854|0.042762|0.042953|0.043002|0.050871|0.065908|0.065732|0.046576|0.046331|0.051474|0.089493|0.198557|0.500000|
|1.476840|1.660621|1.794178|2.045430|2.144610|1.929733|1.713888|1.557667|3.396310|2.695306|4.395734|3.236753|0.081243|3.622979|0.087665|3.897617|5.058270|5.463840|3.971500|0.103965|3.917481|5.671908|6.909882|7.548022|0.242379|9.447647|10.873514|26.072612|8.996698|0.182620|7.326281|4.660944|4.097222|4.347802|0.111444|6.264397|0.154258|6.178363|3.419424|4.558650|4.583068|3.578367|8.139233|0.038857|0.040090|0.040326|0.047799|0.060427|0.054128|0.041850|0.040453|0.044181|0.073732|0.092945|0.147576|0.500000|
|1.240471|1.368924|1.456622|1.620067|1.688904|1.558175|1.410701|1.307746|2.596478|2.043268|3.426660|2.373554|0.062300|2.629065|0.066420|2.928076|3.504327|3.357215|2.716389|0.074296|2.627743|4.049595|4.196922|3.854023|0.114039|4.710142|7.087663|9.565545|8.812775|0.174143|17.500656|8.832836|6.693959|5.602690|0.133176|6.698508|0.138249|6.564373|4.084859|2.920727|3.089571|2.540551|5.340133|0.032961|0.033803|0.033928|0.039090|0.047250|0.043922|0.035284|0.034329|0.037157|0.055431|0.075226|0.108492|0.213036|0.500000|
|1.279938|1.421698|1.507592|1.689219|1.787184|1.651341|1.479855|1.373027|2.789037|2.233447|3.738712|2.677541|0.071452|3.011733|0.074751|3.584748|4.435182|3.853402|3.052612|0.085043|2.795644|4.244999|4.324771|4.102143|0.115015|5.142620|7.932699|9.801244|8.866539|0.215883|17.538257|8.814440|5.482186|4.841412|0.130798|5.462396|0.124414|4.591415|3.509445|2.843574|2.897984|2.470828|5.931364|0.034165|0.034747|0.034807|0.040131|0.049023|0.046988|0.036758|0.036071|0.039287|0.059314|0.093138|0.149044|0.193697|0.303341|0.500000|
|1.101603|1.204457|1.270782|1.397440|1.455529|1.359749|1.241846|1.163742|2.211384|1.730019|2.928232|1.988325|0.053871|2.156773|0.055258|2.451197|2.817822|2.576317|2.209621|0.062298|2.098772|3.323336|3.178814|2.755941|0.077505|3.303936|5.524010|5.644842|5.504427|0.141207|8.834607|17.542947|8.809130|5.473549|0.141301|4.804385|0.106915|4.215415|4.061160|2.205857|2.332593|2.012726|4.131662|0.029544|0.029971|0.030131|0.034188|0.040473|0.038460|0.031330|0.030843|0.033124|0.046893|0.065837|0.089354|0.112437|0.215880|0.210837|0.500000|
|1.152963|1.266862|1.344293|1.488643|1.550383|1.436610|1.305116|1.215433|2.378510|1.853412|3.095082|2.166859|0.059394|2.301645|0.057920|2.664207|3.146068|2.826140|2.457569|0.071177|2.307396|3.635493|3.467428|3.005330|0.081063|3.806276|6.697273|6.313033|6.788415|0.204110|8.875464|17.506917|8.861840|6.729114|0.204233|5.569571|0.127485|4.219452|4.526987|2.359870|2.512899|2.176985|4.361930|0.030977|0.031168|0.031557|0.036145|0.043356|0.040557|0.032509|0.032292|0.034563|0.050890|0.071324|0.103923|0.115662|0.173934|0.216913|0.303722|0.500000|
|1.096943|1.194517|1.272118|1.394213|1.426655|1.320822|1.215352|1.131163|2.148798|1.646067|2.760104|1.859845|0.049755|1.966444|0.050380|2.140022|2.468210|2.409394|2.110184|0.059245|2.098582|3.364543|3.257758|2.729205|0.077363|3.307140|5.557088|5.657699|5.619853|0.132849|6.683824|8.835123|17.513810|8.805156|0.174352|6.690562|0.137777|6.510790|6.841614|2.369498|2.642804|2.206800|3.856492|0.029283|0.029826|0.030252|0.034570|0.040816|0.036888|0.030582|0.029996|0.031890|0.046088|0.056221|0.075620|0.112311|0.193823|0.137697|0.215663|0.173856|0.500000|
|1.057085|1.149130|1.221510|1.336350|1.368378|1.269967|1.169883|1.091419|2.059744|1.573554|2.635915|1.782585|0.048474|1.859804|0.047583|2.051880|2.352526|2.244668|2.011646|0.057626|1.972412|3.187209|2.984901|2.465905|0.067868|3.007758|5.310049|4.864383|4.871227|0.130665|5.489063|8.846027|17.529342|8.837348|0.215764|5.463126|0.123978|4.568127|6.978512|2.135938|2.361642|2.029147|3.559549|0.028368|0.028640|0.029147|0.033201|0.039064|0.035512|0.029389|0.029095|0.030794|0.044176|0.054671|0.073290|0.092678|0.137968|0.123412|0.211047|0.217094|0.304341|0.500000|
|1.240732|1.356640|1.472616|1.623816|1.626739|1.475317|1.358936|1.243710|2.447259|1.829898|3.010199|2.041916|0.053340|2.097327|0.053263|2.172227|2.534261|2.697326|2.406246|0.066611|2.565966|4.142159|4.203194|3.341290|0.095357|4.035651|6.690006|6.546270|5.435197|0.123818|4.561488|4.185888|5.218707|6.655905|0.139796|8.778726|0.217090|17.580419|6.878025|3.324411|4.167213|3.161596|4.273720|0.032773|0.033637|0.034541|0.040427|0.048508|0.040519|0.033711|0.032842|0.034666|0.053562|0.055240|0.074413|0.129276|0.135198|0.102140|0.100177|0.100835|0.159854|0.118484|0.500000|
|1.360564|1.504142|1.637375|1.829563|1.851107|1.666311|1.516908|1.379840|2.828076|2.141597|3.502960|2.425538|0.062065|2.539169|0.063735|2.611316|3.120257|3.432361|2.918135|0.078782|3.133948|4.888392|5.435034|4.565689|0.136581|5.543702|8.249399|9.808664|6.837500|0.142155|5.394573|4.263557|4.597828|5.413038|0.123628|8.777841|0.213613|17.563459|4.679200|4.287741|5.279974|3.740124|5.388075|0.035751|0.036936|0.037686|0.044566|0.054727|0.045894|0.037369|0.036143|0.038590|0.062026|0.064905|0.090371|0.207824|0.167204|0.122381|0.102050|0.102303|0.136019|0.102425|0.303941|0.500000|
|1.217978|1.334343|1.433978|1.583044|1.611511|1.475072|1.351980|1.246042|2.437929|1.861458|3.096124|2.098683|0.054740|2.227333|0.056731|2.350845|2.753031|2.846085|2.435613|0.066670|2.509165|3.973771|4.096601|3.463691|0.102421|4.165470|6.531578|7.550661|6.543700|0.135764|6.419647|5.500729|6.519410|6.648772|0.137057|8.662046|0.173145|17.561922|5.587704|3.094822|3.569449|2.793226|4.562398|0.032224|0.033170|0.033659|0.039007|0.046737|0.040939|0.033797|0.032797|0.034994|0.052692|0.059992|0.081694|0.160428|0.220753|0.133954|0.133078|0.120793|0.225593|0.135834|0.302780|0.301968|0.500000|
|1.068370|1.157418|1.242309|1.355056|1.363932|1.254721|1.163374|1.077764|2.037673|1.523092|2.524740|1.702651|0.046202|1.723069|0.044011|1.848246|2.113207|2.100165|1.949927|0.056302|1.978343|3.260177|2.997439|2.362315|0.064016|2.873936|5.283089|4.366475|4.085618|0.111978|3.796851|4.535924|6.794824|8.805731|0.219342|5.442278|0.142013|4.633732|17.545985|2.216715|2.565744|2.199225|3.311293|0.028627|0.028822|0.029704|0.034113|0.040048|0.034680|0.029030|0.028831|0.030143|0.044225|0.048699|0.064334|0.081643|0.098835|0.088477|0.108202|0.121508|0.166726|0.206907|0.138323|0.103106|0.122246|0.500000|
|1.162283|1.264883|1.371754|1.505479|1.502872|1.366390|1.263800|1.159849|2.253883|1.668395|2.734367|1.866787|0.050168|1.864867|0.047248|1.970755|2.281852|2.339536|2.187740|0.063155|2.279691|3.758402|3.522942|2.723772|0.073108|3.375685|6.291303|5.015857|4.553730|0.122703|3.803457|4.047299|5.466376|8.759063|0.211350|6.890159|0.206757|5.800630|17.538519|2.666487|3.243975|2.697277|3.639628|0.030995|0.031265|0.032433|0.037800|0.044988|0.037505|0.031221|0.030952|0.032298|0.049494|0.051098|0.068735|0.091944|0.099874|0.088400|0.094578|0.107492|0.140378|0.141277|0.188448|0.128449|0.135661|0.301819|0.500000|
|1.101204|1.193924|1.284409|1.402001|1.407698|1.291834|1.197891|1.107208|2.100945|1.571289|2.606687|1.748351|0.046749|1.785836|0.045705|1.888837|2.166051|2.202074|2.011608|0.056996|2.077230|3.407465|3.226923|2.551450|0.070807|3.075396|5.422642|4.825526|4.412161|0.111133|4.082253|4.507603|6.854418|8.729579|0.173893|6.513999|0.160073|6.653318|17.553572|2.448148|2.897709|2.400033|3.503137|0.029348|0.029814|0.030647|0.035305|0.041524|0.035631|0.029952|0.029480|0.030921|0.045621|0.049226|0.064955|0.092709|0.113402|0.092202|0.108647|0.111130|0.204397|0.174192|0.224477|0.136004|0.176336|0.302466|0.301336|0.500000|
|2.017402|2.322104|2.655306|3.122881|3.071160|2.588828|2.302553|1.988869|4.760057|3.415527|5.312248|3.612183|0.084914|3.506271|0.087919|3.070298|3.453342|4.691531|4.486458|0.107474|6.295619|10.113760|12.316607|6.423101|0.189205|4.820747|7.451522|5.614846|3.227815|0.083506|2.739899|2.291688|2.250077|2.504797|0.066973|3.135440|0.093376|3.316043|2.313590|17.677002|8.632145|8.671161|8.062919|0.051264|0.054487|0.056040|0.071774|0.097865|0.068754|0.053894|0.050768|0.054653|0.108974|0.072725|0.087501|0.118600|0.077667|0.074360|0.058334|0.060920|0.062517|0.055713|0.086501|0.111911|0.082385|0.057056|0.067413|0.063679|0.500000|
|1.657300|1.849656|2.086190|2.360052|2.288453|1.987802|1.815444|1.605102|3.459833|2.481487|3.941840|2.690086|0.067129|2.626333|0.066031|2.496768|2.880920|3.518813|3.329426|0.087701|4.165769|6.896915|7.591767|4.821403|0.135945|4.753807|7.738175|5.968460|3.695764|0.093249|2.995909|2.560651|2.660707|3.123178|0.081125|4.056245|0.127402|4.553574|2.998903|8.600043|17.708226|8.560445|5.634546|0.042830|0.044640|0.046586|0.057757|0.073474|0.053133|0.043527|0.041843|0.044060|0.078625|0.061041|0.078188|0.120454|0.085271|0.076871|0.063850|0.067088|0.074628|0.065223|0.126374|0.159065|0.104940|0.071491|0.090627|0.083480|0.213448|0.500000|
|1.655471|1.866280|2.108394|2.429796|2.391714|2.056554|1.849933|1.630347|3.732707|2.692033|4.183866|3.058073|0.077209|2.916422|0.071064|2.860448|3.447474|4.217519|4.041785|0.111359|5.020281|7.898138|9.449295|6.040198|0.149191|6.950481|12.343955|7.706674|4.704214|0.123329|3.483381|2.945153|3.025232|3.735184|0.100490|5.085110|0.177821|4.935348|3.433339|8.576897|17.745509|8.666805|6.185681|0.043170|0.044144|0.046262|0.057784|0.076083|0.055318|0.043636|0.042693|0.045027|0.086564|0.069229|0.095932|0.139181|0.094143|0.089167|0.071244|0.078920|0.081479|0.073518|0.130716|0.163349|0.108973|0.081123|0.105917|0.090708|0.171212|0.292020|0.500000|
|2.023435|2.324036|2.751119|3.267254|3.049086|2.498514|2.242770|1.911922|4.726596|3.147490|4.720576|3.386457|0.085202|2.956691|0.072723|2.739331|3.116607|3.918447|4.445837|0.122478|6.470969|12.628397|9.529847|4.791417|0.115269|4.510359|8.588274|4.886193|3.077738|0.085498|2.500234|2.196009|2.206323|2.578380|0.071950|3.114868|0.100628|3.007692|2.440467|8.666175|8.633627|17.765504|6.006235|0.052200|0.052951|0.057239|0.076475|0.109450|0.065044|0.050737|0.050074|0.051903|0.116595|0.066570|0.082842|0.092486|0.067352|0.067169|0.054849|0.060449|0.059309|0.055744|0.081666|0.093654|0.072363|0.060828|0.074382|0.064682|0.172326|0.170840|0.213705|0.500000|
|2.037981|2.305617|2.723270|3.128779|2.859212|2.388105|2.192038|1.878165|4.225451|2.830588|4.386965|2.907507|0.072251|2.652139|0.067279|2.410097|2.671785|3.330078|3.545950|0.092911|4.904681|9.514951|7.618653|4.090205|0.108108|3.688168|6.472828|4.310518|2.720048|0.072963|2.287737|2.012255|2.042188|2.337071|0.063474|2.809169|0.087625|2.893479|2.258396|8.666480|8.561021|17.722402|5.483740|0.051864|0.054075|0.058219|0.077097|0.103203|0.061760|0.050735|0.048895|0.050581|0.099689|0.059088|0.070380|0.085709|0.063485|0.061107|0.051014|0.054379|0.056205|0.051630|0.080016|0.092046|0.070655|0.056210|0.068166|0.061591|0.214632|0.208269|0.171360|0.292894|0.500000|
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