Version2.4
2021-05-29T01:33:11Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
22-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(c(c2)C)OC(C)C)c3ccc(cc3)C(C)C C40093658
RHF
6-31G(d)
(6D,7F)
CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(c(c2)C)OC(C)C)c3ccc(cc3)C(C)C
C01[X(C28H34N1O4)]
195
C1
563
CCCCN1C(=O)C(=C([C@H]1c1ccc(cc1)C(C)C)C(=O)c1ccc(c(c1)C)OC(C)C)[O-]
CCCCN1C(=O)C(=C([C@H]1c1ccc(cc1)C(C)C)C(=O)c1ccc(c(c1)C)OC(C)C)[O-]
CCCCN1[C@H](c2ccc(cc2)C(C)C)C(=C([O-])C1=O)C(=O)c3ccc(OC(C)C)c(C)c3
InChIKey=NFLQISBCMOMLJV-RUZDIDTESA-M
InChI=1S/C28H35NO4/c1-7-8-15-29-25(21-11-9-20(10-12-21)17(2)3)24(27(31)28(29)32)26(30)22-13-14-23(19(6)16-22)33-18(4)5/h9-14,16-18,25,31H,7-8,15H2,1-6H3/p-1/t25-/m1/s1
InChI=1/C28H35NO4/c1-7-8-15-29-25(21-11-9-20(10-12-21)17(2)3)24(27(31)28(29)32)26(30)22-13-14-23(19(6)16-22)33-18(4)5/h9-14,16-18,25,31H,7-8,15H2,1-6H3/p-1/t25-/m1/s1/fC28H34NO4/h31h/q-1
CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(c(c2)C)OC(C)C)c3ccc(cc3)C(C)C
C01[X(C28H34N1O4)]
195
C01
563
CCCCN1C(=O)C(=C([C@H]1c1ccc(cc1)C(C)C)C(=O)c1ccc(c(c1)C)OC(C)C)[O-]
CCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([C]([CH]2)C)OC(C)C)[C@H]1[C]1[CH][CH][C]([CH][CH]1)C(C)C)=O
CCCCN1[C@H]([C]2[CH][CH][C]([CH][CH]2)C(C)C)[C](C(=O)[C]3[CH][CH][C](OC(C)C)[C](C)[CH]3)C(=O)C1=O
InChIKey=XRBXDOFJXGPUMN-RUZDIDTESA-N
InChI=1S/C28H34NO4/c1-7-8-15-29-25(21-11-9-20(10-12-21)17(2)3)24(27(31)28(29)32)26(30)22-13-14-23(19(6)16-22)33-18(4)5/h9-14,16-18,25H,7-8,15H2,1-6H3/t25-/m1/s1
InChI=1/C28H34NO4/c1-7-8-15-29-25(21-11-9-20(10-12-21)17(2)3)24(27(31)28(29)32)26(30)22-13-14-23(19(6)16-22)33-18(4)5/h9-14,16-18,25H,7-8,15H2,1-6H3/t25-/m1/s1
3402.3309499193
-1434.0601522
1-A
17902.2664
121
442
563
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10.18242
-7.5525 13.6928 -9.9973
18.5602
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|XX|YY|ZZ|XY|XZ|YZ|
-3.1148 -18.3744 21.4892 30.2074 2.1572 34.4470
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-154.0321 161.0870 -63.0131 -131.3835 94.4009 -32.9266 -30.3622 69.7103 -115.8712 33.7444
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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|
12.5799 18.6632 21.4374 24.4052 28.2303 39.9971 49.0274 57.6538 64.1462 72.3537 74.5995 77.7337 93.9077 108.1277 126.8473 132.7286 144.9525 158.5286 168.7526 177.6678 198.1878 215.4015 220.8077 230.7166 234.5850 250.3719 254.3575 264.2110 269.6347 273.9301 285.6898 297.9900 300.4732 317.4933 331.9571 349.8595 366.6987 377.2785 395.9834 408.8484 435.3590 456.1913 466.7878 486.6690 494.8149 497.1354 520.7090 546.0812 547.3697 584.6747 590.2184 618.2247 626.5084 646.2538 659.8664 699.3629 721.0909 760.4808 790.3193 791.4493 804.1005 812.4912 838.1907 843.8845 855.2691 870.2293 884.4855 913.0012 915.7276 922.1671 937.8781 945.8545 955.3067 964.5706 971.7334 982.4945 1010.4137 1017.9249 1020.6832 1030.1866 1036.5677 1039.8029 1070.2388 1079.4620 1081.6789 1090.9684 1097.9264 1104.6240 1113.8140 1115.2016 1136.2486 1156.5484 1165.6142 1173.8563 1200.1647 1224.4550 1224.6992 1229.5971 1241.5419 1252.2568 1257.6177 1261.1494 1287.6184 1300.6148 1307.6544 1308.6579 1310.5720 1312.1221 1326.9217 1342.0551 1344.9090 1358.1131 1380.1605 1401.4320 1410.5420 1418.8145 1430.0191 1432.9405 1451.0910 1480.5182 1483.2140 1491.0247 1509.1843 1515.3496 1520.0241 1528.4853 1532.2633 1551.4950 1557.7299 1562.0489 1563.2921 1568.2582 1569.7552 1572.6409 1576.0377 1591.4070 1601.0226 1627.7139 1629.5920 1632.9671 1634.4140 1634.5337 1637.3154 1637.4233 1638.2321 1640.0071 1643.9578 1646.5797 1647.3666 1652.5429 1656.8736 1657.0155 1677.2822 1688.6198 1771.5031 1777.0178 1804.5689 1816.0428 1820.9105 1940.4567 1957.0156 3163.4876 3175.1071 3189.3264 3190.2042 3191.5145 3199.5207 3201.1180 3202.0372 3203.1411 3209.9889 3210.6483 3221.0045 3224.4051 3244.4708 3246.3576 3247.9420 3250.5423 3255.1584 3255.4210 3263.1250 3268.5520 3274.1676 3274.4428 3275.8974 3277.4190 3286.2573 3297.4712 3332.9504 3346.8466 3358.3949 3372.1561 3384.2008 3387.2261 3394.7315
4.4456 3.7524 3.9216 3.6123 2.9443 4.4942 4.3575 4.6269 3.3983 3.2000 2.1352 3.2075 6.2352 4.8216 3.2182 3.2000 3.9855 1.4558 2.2779 3.7806 4.2439 3.3325 3.5566 1.0528 3.0246 1.6430 1.4399 1.4521 1.3349 1.2735 2.6499 2.5629 5.1106 3.4715 3.9898 4.2684 5.7013 3.2528 4.3189 3.3396 3.7952 3.1045 3.4128 4.4567 3.0713 2.9284 3.1478 6.1919 4.1217 6.9525 4.3402 3.4029 3.0788 5.0764 5.2731 6.9844 5.3250 3.2882 2.7482 1.2972 4.1259 4.9631 3.2874 2.2095 3.5422 2.2400 4.6406 5.8165 2.7710 3.4451 1.7790 1.4292 1.7395 2.5561 2.2752 2.9899 1.1511 1.2509 1.2861 1.3956 1.4886 1.5627 1.4301 1.5934 2.3859 2.4158 1.8193 1.3669 3.0242 3.1329 2.3046 1.8035 2.7972 1.5654 1.7742 2.1194 2.7015 2.1923 1.6398 2.5216 2.3940 2.6184 2.1381 2.3828 2.1575 2.0320 1.7934 1.8104 2.2268 1.8921 2.4097 3.2401 2.3595 4.3916 1.4745 1.4254 1.4037 1.4251 1.0963 1.3212 1.6115 1.4745 1.2980 1.6967 1.3639 1.2623 1.9762 1.2715 1.8849 1.3071 1.4212 1.2669 1.6059 1.2894 1.8617 2.0618 3.4936 1.0539 1.0473 1.0464 1.0644 1.1114 1.0914 1.1283 1.0526 1.0863 1.0425 1.0821 1.0503 1.0671 1.0599 1.0920 2.4283 2.3461 5.5916 7.0764 11.1264 5.9974 5.5355 12.7518 11.8036 1.0834 1.0602 1.0748 1.0395 1.0387 1.0484 1.1007 1.0368 1.0384 1.0397 1.0599 1.0644 1.0842 1.1032 1.1011 1.0990 1.1019 1.1041 1.0996 1.1024 1.1032 1.1028 1.1019 1.1060 1.1027 1.1032 1.1008 1.0883 1.0893 1.0942 1.0888 1.0915 1.0938 1.0937
0.0004 0.0008 0.0011 0.0013 0.0014 0.0042 0.0062 0.0091 0.0082 0.0099 0.0070 0.0114 0.0324 0.0332 0.0305 0.0332 0.0493 0.0216 0.0382 0.0703 0.0982 0.0911 0.1022 0.0330 0.0981 0.0607 0.0549 0.0597 0.0572 0.0563 0.1274 0.1341 0.2719 0.2062 0.2590 0.3078 0.4517 0.2728 0.3990 0.3289 0.4238 0.3807 0.4381 0.6219 0.4431 0.4264 0.5029 1.0879 0.7276 1.4003 0.8908 0.7663 0.7120 1.2491 1.3528 2.0127 1.6314 1.1204 1.0114 0.4788 1.5718 1.9304 1.3608 0.9271 1.5266 0.9995 2.1390 2.8566 1.3690 1.7261 0.9220 0.7533 0.9353 1.4012 1.2658 1.7005 0.6924 0.7637 0.7894 0.8726 0.9424 0.9955 0.9651 1.0939 1.6447 1.6941 1.2921 0.9827 2.2105 2.2956 1.7530 1.4213 2.2392 1.2709 1.5056 1.8722 2.3873 1.9529 1.4893 2.3297 2.2308 2.4537 2.0886 2.3749 2.1736 2.0503 1.8149 1.8364 2.3101 2.0078 2.5681 3.5211 2.6480 5.0818 1.7285 1.6906 1.6913 1.7240 1.3601 1.7063 2.0887 1.9314 1.7419 2.2955 1.8567 1.7375 2.7336 1.8033 2.6948 1.8791 2.0464 1.8358 2.3315 1.8789 2.7245 3.0765 5.2762 1.6451 1.6387 1.6440 1.6753 1.7495 1.7238 1.7823 1.6645 1.7214 1.6601 1.7286 1.6793 1.7169 1.7144 1.7665 4.0250 3.9415 10.3387 13.1658 21.3477 11.6537 10.8139 28.2897 26.6351 6.3882 6.2974 6.4411 6.2334 6.2333 6.3233 6.6457 6.2632 6.2775 6.3118 6.4370 6.5063 6.6414 6.8420 6.8374 6.8306 6.8595 6.8931 6.8658 6.9157 6.9442 6.9654 6.9611 6.9932 6.9789 7.0195 7.0518 7.1226 7.1889 7.2710 7.2949 7.3652 7.3938 7.4262
0.5167 0.6809 0.4149 0.0823 0.1507 0.6192 0.2004 1.3617 0.0147 3.2467 2.1217 0.8489 0.6584 0.1249 1.6073 2.1848 0.2198 0.3523 0.5389 1.0401 1.4915 1.3787 0.6154 0.0407 0.4760 1.6685 0.8622 0.5812 0.1159 0.1234 0.4899 0.6987 3.0385 3.2287 3.0577 3.3012 4.8036 3.7224 1.0891 1.1808 5.7286 0.2912 0.5867 1.7101 3.1573 2.8529 0.1453 5.1623 4.4889 19.1631 10.0661 15.0888 30.6501 6.0882 15.0928 0.7518 18.8040 3.5016 2.3616 2.7720 7.4395 31.2587 10.1659 4.9127 59.5533 8.2460 36.5512 30.3042 1.8339 0.6336 22.1528 3.1326 18.3752 0.1650 11.7233 0.8503 0.4912 0.0928 0.7736 0.0354 5.8614 0.0053 1.3485 9.3502 11.0276 28.8517 18.9198 0.3795 3.2105 9.1081 1.0518 16.0653 2.0960 0.5858 14.6652 1.0923 55.5387 3.3595 10.5005 14.5891 7.0745 3.0197 114.9099 10.2215 40.9709 5.7775 29.0133 10.9871 62.3785 3.6169 9.7810 62.6437 158.1231 395.3328 5.9791 17.9580 25.1454 38.4899 1.5421 3.7138 43.8738 17.6327 42.0683 264.0382 9.6817 106.8740 426.8683 1.9214 59.4590 18.7502 19.7504 2.1864 34.7341 39.6334 54.1136 76.4304 423.4637 0.2116 4.0235 0.0806 5.9146 10.1347 10.4736 6.4856 1.6790 5.8358 2.8897 1.1036 3.8301 2.3998 7.7884 1.8469 83.3699 15.7954 1.7811 30.4496 305.2961 166.4061 3.5195 710.9512 638.7021 56.8263 34.3688 32.6946 28.6061 43.8257 64.7341 16.1209 49.9919 19.4654 54.9233 36.3018 38.4335 11.7174 16.9057 94.8627 5.8823 37.8355 33.1802 115.4377 4.6149 32.9385 61.5984 82.9530 92.3559 19.9140 46.9107 39.0195 25.1778 32.5294 30.4090 16.9506 9.6020 6.0628 24.5391
0.9575 0.2101 1.2547 1.2212 0.9243 1.7968 0.9527 2.9228 3.7503 1.8678 1.1184 0.4753 0.7276 0.8886 0.6086 0.7012 0.5528 1.1566 0.9414 0.4721 0.4448 2.5432 1.3970 0.0536 2.0565 1.2605 0.8250 0.9659 0.1366 0.2022 0.8312 1.1091 3.9313 0.6837 0.6226 1.7556 1.3923 1.6320 3.5980 3.2045 1.0330 0.6228 0.5426 0.8628 0.7975 1.0485 0.8281 2.3508 3.2226 0.9993 5.3451 2.4026 1.1249 1.2708 3.5027 5.3540 5.2548 0.5354 6.8031 2.6018 3.0055 1.5648 18.1862 3.9002 5.4967 2.3155 20.3638 3.1246 7.0707 3.6479 1.2597 1.7254 0.9420 7.5389 9.8488 5.5599 0.5291 4.0491 1.3214 6.1145 2.5544 9.5215 1.6170 1.2295 1.4496 5.8159 5.0173 0.3550 0.3217 1.7689 11.9488 4.0894 2.9705 1.4543 0.5030 4.5272 2.7973 6.1085 4.1951 3.1695 7.9203 2.9044 5.9365 13.6611 3.3416 4.1101 9.4496 4.4271 2.2894 12.0323 1.3087 5.4203 53.7437 20.8988 0.7564 0.6394 1.5200 3.5865 23.6689 10.4887 10.4909 4.7581 6.3037 9.1988 1.2954 7.9813 19.8932 0.9883 5.3688 2.5644 0.6633 2.3169 17.4023 3.8619 7.7524 0.7416 9.1200 13.7798 17.7712 26.5082 11.5798 3.5105 51.1182 13.5249 5.4855 22.3550 19.3890 1.4953 31.5610 4.0711 2.4972 0.8043 5.6732 1.0692 2.2668 10.7928 76.9295 70.3024 58.2124 65.4011 45.3447 35.7055 32.1115 73.8202 2.7368 110.7936 250.2627 97.8224 130.3762 2.3593 212.0399 156.1835 19.0067 97.7696 44.4142 93.2249 12.6116 81.6007 44.9532 159.5286 9.8409 37.5533 37.1658 113.3524 6.3817 77.7749 49.1215 45.2950 47.2135 50.1603 88.8612 37.1761 37.7705 58.4363 110.8719
0.6756 0.7329 0.7375 0.6827 0.7499 0.7448 0.7395 0.7500 0.7306 0.7330 0.7139 0.5152 0.7497 0.6885 0.7293 0.7098 0.6765 0.7490 0.6309 0.4724 0.3212 0.7261 0.3344 0.4574 0.7425 0.2622 0.2643 0.2335 0.7393 0.3960 0.5652 0.0546 0.2230 0.3915 0.3490 0.7393 0.7494 0.6667 0.0545 0.2743 0.5549 0.6562 0.7472 0.6458 0.5311 0.7198 0.2263 0.7025 0.1828 0.4065 0.3776 0.6714 0.6848 0.5244 0.6188 0.7433 0.1397 0.5549 0.0598 0.0904 0.0686 0.4132 0.0816 0.1953 0.5045 0.4788 0.0341 0.2745 0.3945 0.4353 0.6308 0.7379 0.4177 0.7369 0.2295 0.5456 0.7468 0.7309 0.5706 0.7465 0.5820 0.7499 0.6384 0.7229 0.4369 0.5871 0.2512 0.7435 0.4292 0.3914 0.6473 0.2228 0.6593 0.7100 0.5715 0.7418 0.3456 0.1871 0.3802 0.3736 0.6255 0.0749 0.3378 0.0661 0.4486 0.1993 0.0940 0.2662 0.5772 0.3103 0.3811 0.1981 0.2842 0.1810 0.3943 0.7347 0.7391 0.4839 0.7191 0.7493 0.5841 0.7431 0.7237 0.6194 0.4837 0.7261 0.5198 0.7498 0.7192 0.6982 0.7422 0.7415 0.2980 0.7499 0.7499 0.6309 0.3706 0.7229 0.7490 0.7497 0.6880 0.4769 0.6696 0.7281 0.7361 0.6303 0.7383 0.7497 0.7339 0.3954 0.6273 0.4869 0.5248 0.4031 0.7107 0.6962 0.4992 0.5692 0.4972 0.2861 0.2893 0.2237 0.4077 0.5518 0.7080 0.0327 0.0561 0.6439 0.0281 0.7177 0.0583 0.0859 0.0673 0.2653 0.7500 0.6799 0.7225 0.7223 0.7481 0.7007 0.7321 0.7193 0.5795 0.7391 0.4170 0.7499 0.7195 0.6723 0.5504 0.4397 0.1745 0.6595 0.3150 0.1620 0.1385
0.8064 0.8459 0.8490 0.8114 0.8571 0.8538 0.8502 0.8571 0.8444 0.8459 0.8331 0.6800 0.8569 0.8155 0.8434 0.8302 0.8070 0.8565 0.7737 0.6417 0.4862 0.8413 0.5011 0.6277 0.8522 0.4154 0.4181 0.3786 0.8501 0.5674 0.7222 0.1036 0.3646 0.5627 0.5174 0.8501 0.8567 0.8000 0.1033 0.4305 0.7137 0.7924 0.8553 0.7848 0.6938 0.8371 0.3691 0.8253 0.3092 0.5780 0.5482 0.8034 0.8129 0.6880 0.7645 0.8527 0.2452 0.7137 0.1128 0.1658 0.1283 0.5848 0.1509 0.3268 0.6706 0.6476 0.0660 0.4307 0.5658 0.6066 0.7736 0.8492 0.5892 0.8485 0.3734 0.7060 0.8550 0.8445 0.7266 0.8549 0.7358 0.8571 0.7793 0.8392 0.6081 0.7398 0.4015 0.8529 0.6007 0.5626 0.7859 0.3644 0.7947 0.8304 0.7274 0.8518 0.5137 0.3153 0.5509 0.5440 0.7696 0.1394 0.5050 0.1240 0.6194 0.3324 0.1718 0.4205 0.7319 0.4736 0.5519 0.3307 0.4427 0.3065 0.5656 0.8470 0.8500 0.6522 0.8366 0.8567 0.7375 0.8526 0.8397 0.7650 0.6520 0.8413 0.6840 0.8570 0.8367 0.8223 0.8520 0.8516 0.4592 0.8571 0.8571 0.7737 0.5408 0.8392 0.8565 0.8569 0.8151 0.6458 0.8021 0.8427 0.8480 0.7732 0.8494 0.8569 0.8465 0.5667 0.7710 0.6549 0.6883 0.5746 0.8309 0.8209 0.6660 0.7255 0.6641 0.4449 0.4488 0.3656 0.5792 0.7112 0.8291 0.0633 0.1062 0.7834 0.0546 0.8357 0.1101 0.1583 0.1261 0.4193 0.8571 0.8094 0.8389 0.8388 0.8559 0.8240 0.8453 0.8368 0.7337 0.8500 0.5886 0.8571 0.8369 0.8040 0.7100 0.6108 0.2972 0.7948 0.4790 0.2788 0.2433
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 6 6 6 7 6 1 6 6 6 8 8 6 8 6 6 6 6 6 6 6 8 6 6 6 6 6 6 6 6 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 1
12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783
12112.4784 22424.0335 27411.9848
0.99979 0.02053 -0.00239 -0.02043 0.99904 0.03867 0.00319 -0.03861 0.99925
1
0.00715 0.00386 0.00316
0.14900 0.08048 0.06584
18.10 26.85 30.84 35.11 40.62 57.55 70.54 82.95 92.29 104.10 107.33 111.84 135.11 155.57 182.50 190.97 208.55 228.09 242.80 255.62 285.15 309.91 317.69 331.95 337.52 360.23 365.96 380.14 387.94 394.12 411.04 428.74 432.31 456.80 477.61 503.37 527.60 542.82 569.73 588.24 626.38 656.36 671.60 700.21 711.93 715.27 749.18 785.69 787.54 841.22 849.19 889.49 901.41 929.82 949.40 1006.23 1037.49 1094.16 1137.09 1138.72 1156.92 1168.99 1205.97 1214.16 1230.54 1252.07 1272.58 1313.61 1317.53 1326.79 1349.40 1360.87 1374.47 1387.80 1398.11 1413.59 1453.76 1464.57 1468.54 1482.21 1491.39 1496.04 1539.83 1553.11 1556.29 1569.66 1579.67 1589.31 1602.53 1604.53 1634.81 1664.02 1677.06 1688.92 1726.77 1761.72 1762.07 1769.12 1786.30 1801.72 1809.43 1814.51 1852.60 1871.29 1881.42 1882.87 1885.62 1887.85 1909.14 1930.92 1935.02 1954.02 1985.74 2016.35 2029.46 2041.36 2057.48 2061.68 2087.80 2130.14 2134.01 2145.25 2171.38 2180.25 2186.98 2199.15 2204.59 2232.26 2241.23 2247.44 2249.23 2256.37 2258.53 2262.68 2267.57 2289.68 2303.51 2341.92 2344.62 2349.48 2351.56 2351.73 2355.73 2355.89 2357.05 2359.60 2365.29 2369.06 2370.19 2377.64 2383.87 2384.08 2413.23 2429.55 2548.80 2556.73 2596.37 2612.88 2619.88 2791.88 2815.71 4551.55 4568.27 4588.73 4589.99 4591.88 4603.40 4605.69 4607.02 4608.61 4618.46 4619.41 4634.31 4639.20 4668.07 4670.78 4673.06 4676.81 4683.45 4683.82 4694.91 4702.72 4710.80 4711.19 4713.29 4715.47 4728.19 4744.33 4795.37 4815.37 4831.98 4851.78 4869.11 4873.46 4884.26
0.605834
0.638035
0.638980
0.537831
-1433.454319
-1433.422117
-1433.421173
-1433.522321
3.392521D-04
MUNgauss
RevisionA2.1
retrievium
29-May-2021
DUDE CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(c(c2)C)OC(C)C)c3ccc(cc3)C(C)C C40093658
RHF
6-31G(d)
(6D,10F)
C1
448.248784
|X|Y|Z|
103.828292 70.087666 47.004819
69.935856
18
|36.858105|
|12.461717|36.858105|
|7.475532|12.455777|36.858105|
|4.871957|7.495714|12.456701|36.858105|
|3.781790|4.962823|7.650896|13.193379|53.358707|
|3.135187|3.891261|5.297190|7.449137|17.763664|36.858105|
|2.958595|3.721090|4.712608|6.893752|12.535403|17.501197|0.500000|
|2.638742|3.116325|4.055184|5.109658|11.131910|12.523955|0.240996|36.858105|
|2.709257|3.176053|4.179039|5.114129|11.107541|7.909685|0.167867|13.469276|36.858105|
|3.367018|4.151676|5.906642|7.798248|19.174939|8.085587|0.173953|8.090709|12.365723|36.858105|
|3.500591|4.250357|5.761572|6.777797|11.446947|5.434119|0.128987|5.410080|7.719047|15.838749|73.516695|
|2.416581|2.746789|3.458650|3.984251|7.493424|5.282843|0.122780|7.882642|15.758558|7.969526|11.720291|73.516695|
|2.238589|2.563619|3.162373|3.757100|6.973260|7.278859|0.175178|13.319281|7.557218|5.080601|6.942865|10.971541|36.858105|
|2.026519|2.268240|2.746100|3.134485|5.557863|5.106160|0.125567|8.080318|6.416024|4.307471|6.230694|11.029854|15.688220|73.516695|
|2.108770|2.412787|2.877206|3.410527|5.835181|6.222935|0.174201|7.505383|4.933374|3.936337|5.626934|7.430900|12.515158|14.593871|36.858105|
|2.088686|2.427529|2.827212|3.454950|5.649420|5.844992|0.191902|6.081917|4.313879|3.705931|5.396796|6.500886|7.470158|9.796797|13.815908|36.858105|
|1.911996|2.191070|2.469548|2.924098|4.499125|4.314334|0.139940|4.247316|3.285439|2.954343|4.468681|5.132064|4.974133|7.328326|7.886040|13.674283|36.858105|
|1.786528|2.004446|2.244875|2.561933|3.906509|3.659512|0.111281|3.662043|2.898289|2.597479|3.979290|4.622702|4.413296|6.885460|6.811297|7.933144|13.790714|36.858105|
|1.795095|1.990861|2.263395|2.535101|3.952754|3.732829|0.107001|3.901781|3.057466|2.665063|4.057562|4.913660|5.004517|8.068953|7.829159|6.853325|7.899203|13.598929|36.858105|
|1.936601|2.161710|2.526344|2.857927|4.664693|4.596208|0.125827|5.177761|3.832034|3.177115|4.713853|6.071842|7.573390|11.799320|13.655765|8.023566|6.924409|7.976755|13.807143|36.858105|
|1.639214|1.781914|1.995660|2.169670|3.307906|2.978751|0.083586|3.092127|2.549603|2.260907|3.519019|4.197566|3.784923|6.491884|4.987018|4.441461|5.023566|7.555917|12.620339|7.551010|36.858105|
|1.638684|1.816775|1.990591|2.228683|3.298156|2.955804|0.089307|2.910310|2.404160|2.206955|3.454756|3.898049|3.356993|5.432792|4.583270|5.175362|7.836650|13.981347|8.169360|5.297331|6.965782|73.516695|
|1.576136|1.751853|1.886847|2.120001|3.069604|2.679508|0.082540|2.595816|2.193891|2.055343|3.258503|3.570969|2.884892|4.671688|3.735609|4.438174|6.566040|7.856143|5.210769|3.962258|4.613519|24.067831|36.858105|
|1.458529|1.618663|1.740946|1.961790|2.855232|2.449518|0.075061|2.443984|2.105292|1.954070|3.124826|3.484567|2.734584|4.530914|3.435440|4.079035|5.637417|6.051040|4.399087|3.551052|3.927090|14.009483|12.486545|36.858105|
|1.476699|1.618748|1.719284|1.890734|2.692183|2.296434|0.069415|2.207440|1.903611|1.807523|2.901360|3.122553|2.410306|3.965869|2.984305|3.350736|4.416949|5.257431|4.118544|3.225419|4.073025|14.483073|12.520196|7.543497|36.858105|
|3.255501|3.884949|5.186774|6.059877|10.535069|12.446984|0.250255|7.383329|5.366709|5.462178|7.430301|7.239449|5.876028|7.919644|5.668921|5.061259|4.104683|3.740679|3.955920|4.772201|3.240376|5.450303|2.718143|2.403730|2.383727|36.858105|
|3.104357|3.669811|4.456003|5.062857|7.438513|7.499334|0.206491|5.120594|3.952033|4.068863|5.928269|5.670756|4.594043|6.472640|5.069834|4.948280|4.395807|4.070883|4.126681|4.560368|3.405717|6.058358|3.036309|2.585026|2.686108|13.784901|36.858105|
|2.973188|3.321742|3.832409|3.958194|5.561320|4.976989|0.133856|3.896808|3.197285|3.269237|4.975242|4.797209|3.687440|5.527050|4.056258|3.870393|3.676654|3.660444|3.812392|4.011924|3.377212|5.736130|2.861042|2.405290|2.639665|7.878155|13.684933|36.858105|
|2.972012|3.171954|3.699794|3.591250|5.134683|4.373139|0.110671|3.661477|3.111592|3.150168|4.860250|4.759262|3.490368|5.427584|3.637978|3.302360|3.092743|3.153309|3.441173|3.714484|3.189429|4.994407|2.474705|2.130447|2.317876|6.741525|7.881886|13.777876|36.858105|
|3.113623|3.319652|4.112084|3.921313|5.929835|4.986093|0.116819|4.305343|3.700513|3.701814|5.617875|5.607899|3.989815|6.234586|3.862162|3.347666|2.993582|2.999211|3.351315|3.845808|3.060270|4.643701|2.295276|2.027181|2.116231|7.886593|6.930754|8.014432|13.627339|36.858105|
|3.259634|3.658218|4.894410|4.964016|8.344379|7.476622|0.155658|6.141907|5.025668|4.986392|7.090012|7.148318|5.207997|7.686290|4.697798|3.968286|3.342872|3.212562|3.559534|4.319276|3.083623|4.810726|2.382984|2.131110|2.140544|13.650478|8.017587|6.920286|7.871777|13.821482|36.858105|
|2.655052|2.715199|3.004555|2.851977|3.972035|3.241024|0.084348|2.849940|2.511602|2.537192|4.042107|3.969744|2.785618|4.499270|2.916353|2.691124|2.609765|2.730238|2.968509|3.072687|2.912433|4.508778|2.258248|1.948171|2.185907|4.381936|4.994232|7.539909|12.519262|7.469544|4.985433|36.858105|
|2.238736|2.280576|2.531513|2.444805|3.499895|2.881192|0.074795|2.671501|2.362958|2.310426|3.692599|3.813379|2.715380|4.516977|2.850564|2.567999|2.511188|2.712360|3.059078|3.142125|3.156819|4.519677|2.221963|1.929521|2.169112|3.717987|4.008886|5.321796|7.516438|6.047427|4.303977|12.410127|36.858105|
|2.901040|2.829073|3.050022|2.752755|3.723483|2.881010|0.074521|2.544462|2.328628|2.413183|3.939972|3.722839|2.427782|3.973838|2.460038|2.294550|2.205489|2.261272|2.419396|2.526821|2.368653|3.761955|1.927200|1.696594|1.873645|3.711993|3.998189|5.303013|7.512354|6.053754|4.299577|12.409988|7.531820|36.858105|
|17.536815|8.782403|6.785304|4.507288|4.989194|2.993037|0.077272|2.596922|2.740796|3.421920|6.551373|4.416359|2.199705|3.582887|2.037384|1.997683|1.816907|1.701397|1.722118|1.871326|1.577118|2.768741|1.493423|1.392978|1.397051|3.048471|2.827985|2.697541|2.746243|2.956332|3.125033|2.464808|2.125201|2.693169|0.500000|
|17.524942|8.754042|5.450288|4.042914|4.356616|2.729139|0.073113|2.328223|2.377268|2.886089|5.346790|3.816521|2.010174|3.255122|1.917910|1.919185|1.780214|1.667267|1.662872|1.772784|1.527923|2.746939|1.499389|1.390797|1.414654|2.816164|2.754909|2.669781|2.641915|2.701698|2.786275|2.418109|2.054863|2.645504|0.301353|0.500000|
|17.532470|8.777226|6.777790|4.500325|4.973566|3.140821|0.081518|2.636170|2.656381|3.211251|5.755502|4.202614|2.261850|3.642036|2.145536|2.103698|1.935418|1.829157|1.852759|1.995435|1.703547|2.987652|1.605183|1.473552|1.511768|3.418583|3.300025|3.269149|3.352494|3.490022|3.522523|3.024909|2.496844|3.418725|0.301782|0.301358|0.500000|
|8.865950|17.489284|8.839724|6.877633|6.285394|3.856986|0.106290|3.019010|2.967230|3.733264|6.532029|4.541459|2.525426|3.939200|2.442955|2.499540|2.289792|2.090875|2.051817|2.197525|1.833874|3.389065|1.850498|1.693515|1.715329|3.952853|3.956328|3.600003|3.317698|3.325899|3.593351|2.843752|2.347533|2.932010|0.173064|0.212591|0.210859|0.500000|
|8.867027|17.502389|8.851229|6.898066|6.314741|3.593204|0.097376|2.960280|3.084987|4.073015|7.761789|4.812249|2.439943|3.864666|2.287287|2.327553|2.101044|1.906605|1.879166|2.035581|1.679518|3.080359|1.685510|1.574762|1.553628|3.411285|3.211975|2.877489|2.729547|2.856690|3.175951|2.365964|2.032353|2.437469|0.210968|0.212617|0.173035|0.303629|0.500000|
|6.839574|8.841770|17.563306|8.928084|9.574483|4.775736|0.115093|3.971116|4.377927|6.411123|12.321479|6.614258|3.090967|4.881896|2.728969|2.636093|2.290190|2.095386|2.135685|2.404818|1.896542|3.305196|1.757565|1.639970|1.603084|4.520452|3.773480|3.311915|3.308937|3.800735|4.533469|2.745965|2.378587|2.816042|0.203032|0.139911|0.168331|0.173430|0.211777|0.500000|
|6.848110|8.839962|17.539653|8.872401|9.470386|5.455195|0.130644|4.116849|4.059404|5.283359|8.625779|5.958791|3.271169|5.035930|3.006077|2.893873|2.540926|2.348046|2.400777|2.686422|2.128656|3.696004|1.947027|1.775174|1.782608|6.095019|5.191670|4.593102|4.576762|5.207975|6.107511|3.595835|2.939255|3.681507|0.168799|0.139970|0.203116|0.211243|0.173509|0.302747|0.500000|
|4.526914|6.841867|8.843635|17.552440|12.607463|7.333881|0.215668|4.756482|4.388758|5.799891|8.867021|6.177621|3.667213|5.366118|3.522471|3.697473|3.188968|2.763591|2.678525|2.960150|2.275443|4.284310|2.309466|2.105641|2.055371|6.415032|5.972981|4.486361|3.829022|3.957649|4.850065|3.013675|2.537343|2.855207|0.111212|0.108284|0.119534|0.205936|0.170457|0.174397|0.212755|0.500000|
|4.558010|6.919139|8.876422|17.548956|12.566292|5.811124|0.159350|4.484107|4.741985|7.274090|12.882436|6.852960|3.389745|5.143469|3.075730|3.177716|2.716063|2.364029|2.313320|2.580685|1.990504|3.692334|2.003863|1.883409|1.788184|4.612027|4.024339|3.262378|2.983724|3.213509|3.919993|2.455690|2.146289|2.389668|0.120279|0.109078|0.111677|0.172116|0.209414|0.213626|0.174129|0.302162|0.500000|
|2.179150|2.579923|3.010044|3.831223|6.301779|6.360943|0.228599|6.475131|4.715181|4.134255|5.982458|6.980001|6.896177|9.065475|8.954320|17.724524|8.933112|5.656564|4.942690|5.677939|3.551716|7.433480|3.855870|3.670162|2.990607|4.912585|4.666401|3.578559|3.060406|3.137428|3.787814|2.500012|2.348473|2.182373|0.057937|0.055617|0.060122|0.073575|0.069684|0.077889|0.083411|0.113774|0.100007|0.500000|
|1.864599|2.144960|2.370325|2.818611|4.201210|3.854784|0.128306|3.691636|2.976671|2.759565|4.248857|4.688160|4.072722|6.143770|5.645323|8.944452|17.751864|8.884277|5.614922|4.981973|4.085003|12.441530|7.235912|6.416871|4.675191|3.609646|3.928660|3.324649|2.784605|2.668696|2.950216|2.390599|2.275262|2.054350|0.049034|0.048653|0.052060|0.062779|0.057688|0.060821|0.066863|0.086389|0.074041|0.217558|0.500000|
|1.903092|2.093331|2.457008|2.709630|4.436824|4.214386|0.109943|4.911734|3.789664|3.096690|4.633719|6.160417|7.140957|12.701391|8.970878|5.701964|4.979888|5.660893|8.964670|17.727294|6.999852|7.602454|3.315016|3.025944|2.824866|4.491207|4.133996|3.790994|3.724423|4.002917|4.413273|3.126284|3.310521|2.581646|0.051506|0.048244|0.054767|0.058490|0.054582|0.065895|0.073173|0.076453|0.067897|0.124955|0.108043|0.500000|
|1.509347|1.636312|1.814434|1.973061|2.983600|2.631518|0.074518|2.754721|2.322605|2.064861|3.250467|3.881111|3.340124|5.857430|4.265723|3.974001|4.605667|6.731661|8.829943|5.867369|17.546132|12.480970|4.783863|4.283928|4.278579|2.781159|2.902039|2.857836|2.702483|2.608872|2.643866|2.508542|2.701769|2.092662|0.040454|0.039315|0.043329|0.046722|0.043189|0.048135|0.053196|0.057298|0.050925|0.090558|0.108241|0.152058|0.500000|
|1.635829|1.763399|1.988183|2.134530|3.281924|2.928266|0.079942|3.106178|2.589745|2.271445|3.540742|4.309127|3.837906|6.825270|4.751199|3.986281|4.182798|5.577362|8.887197|7.283558|17.576733|8.903038|3.660785|3.243825|3.315063|3.215955|3.274913|3.288555|3.240823|3.193567|3.183835|2.982680|3.346872|2.431980|0.043991|0.042194|0.047395|0.049978|0.046051|0.052964|0.059232|0.061351|0.054254|0.090671|0.095985|0.224033|0.300966|0.500000|
|1.652045|1.787589|1.982171|2.133817|3.192205|2.846033|0.080317|2.849262|2.369805|2.152982|3.370700|3.875621|3.338405|5.615627|4.282301|3.977014|4.591132|6.698390|8.832506|5.884092|17.543515|12.397455|4.713850|3.787449|4.440572|3.183500|3.479820|3.595621|3.368152|3.104223|3.031675|3.155961|3.443030|2.518542|0.043873|0.042925|0.047979|0.051527|0.046560|0.051921|0.059125|0.062796|0.054171|0.090505|0.107652|0.152176|0.303192|0.301007|0.500000|
|1.685380|1.893831|2.032385|2.311915|3.311776|2.899509|0.091671|2.731519|2.296336|2.183547|3.451841|3.690991|2.960825|4.685797|3.826035|4.777868|7.207643|7.265888|4.799594|3.857324|4.052185|16.560161|17.559845|8.854006|8.944191|2.921598|3.332762|3.077892|2.592438|2.386533|2.499360|2.333688|2.242900|1.996063|0.044074|0.044568|0.047535|0.056075|0.050642|0.052073|0.058029|0.071086|0.060693|0.118292|0.251259|0.088970|0.111256|0.092180|0.115730|0.500000|
|1.371510|1.508234|1.622737|1.807362|2.639275|2.248258|0.067565|2.277242|1.980153|1.825345|2.932572|3.314674|2.575272|4.363788|3.182405|3.592086|4.684470|5.370186|4.247744|3.402223|4.042522|12.610723|8.851116|17.552030|6.935684|2.224800|2.366450|2.236800|2.018491|1.929911|2.011379|1.868267|1.879842|1.630055|0.036544|0.036340|0.038588|0.043595|0.040721|0.042748|0.046106|0.053360|0.048180|0.089266|0.136930|0.082448|0.129484|0.092948|0.107138|0.173639|0.500000|
|1.409577|1.562993|1.661943|1.868762|2.680684|2.257857|0.069435|2.229171|1.950685|1.836820|2.966128|3.238070|2.436332|4.040203|2.963906|3.513744|4.594555|4.637634|3.553884|2.994002|3.229160|10.099328|8.813901|17.534869|6.809639|2.204565|2.375267|2.217644|1.965376|1.866482|1.957297|1.810251|1.779161|1.594969|0.037349|0.037561|0.039411|0.045560|0.042468|0.043463|0.046786|0.055830|0.050269|0.091338|0.151027|0.072241|0.096230|0.076294|0.088169|0.213250|0.300287|0.500000|
|1.504769|1.681852|1.824829|2.083045|3.071944|2.656164|0.082005|2.695600|2.308067|2.115474|3.363671|3.821153|3.054990|5.045849|3.882448|4.781458|6.670190|6.483936|4.650486|3.879054|3.911142|12.568124|8.777410|17.594011|5.487560|2.541147|2.681469|2.437214|2.159556|2.086447|2.232963|1.945295|1.920058|1.698934|0.040047|0.039699|0.042041|0.048626|0.045623|0.047895|0.051395|0.061804|0.055761|0.119919|0.215644|0.090251|0.116680|0.091039|0.100959|0.209947|0.301598|0.300965|0.500000|
|1.543155|1.686962|1.787638|1.950802|2.758586|2.357006|0.070964|2.227748|1.914536|1.832999|2.937755|3.119735|2.408137|3.932463|2.972288|3.284729|4.231332|5.067929|4.116622|3.237410|4.138544|13.114095|8.848117|5.498394|17.574826|2.506560|2.892730|2.913592|2.533124|2.262775|2.253918|2.412756|2.382987|2.043145|0.040349|0.041058|0.044167|0.049955|0.044642|0.046024|0.051919|0.059304|0.050815|0.081222|0.121151|0.079297|0.115475|0.094057|0.132337|0.215696|0.141366|0.139934|0.123109|0.500000|
|1.422270|1.557973|1.637230|1.798887|2.532187|2.125516|0.064510|2.034689|1.778113|1.705247|2.760160|2.927289|2.187241|3.607256|2.644729|2.993042|3.826167|4.230000|3.392658|2.780632|3.313418|10.276544|8.822603|6.864669|17.541777|2.181196|2.445717|2.394913|2.108620|1.932588|1.959379|1.998127|1.965006|1.740510|0.037351|0.038077|0.040269|0.045965|0.041778|0.042419|0.046820|0.054361|0.047677|0.076395|0.116829|0.068416|0.096355|0.077556|0.098476|0.213170|0.171534|0.202941|0.139913|0.300188|0.500000|
|1.389701|1.511526|1.609003|1.755106|2.514752|2.134183|0.063516|2.087677|1.813427|1.707618|2.750261|3.004083|2.305720|3.862742|2.823779|3.072316|3.921280|4.819449|4.020860|3.128348|4.240752|13.067035|8.846571|6.856767|17.558385|2.217493|2.454193|2.434396|2.187187|2.015641|2.027584|2.086240|2.111795|1.793555|0.036718|0.036966|0.039575|0.044173|0.040317|0.041993|0.046407|0.052410|0.046166|0.075880|0.111048|0.077547|0.130400|0.095856|0.128001|0.174369|0.207017|0.167177|0.140814|0.301093|0.300227|0.500000|
|2.936175|3.541257|4.123663|4.958823|7.005640|6.967455|0.229757|4.790793|3.719035|3.852374|5.679215|5.377685|4.351267|6.111544|5.050523|5.486987|5.032211|4.408926|4.157905|4.402908|3.352473|6.567231|3.381567|2.841895|2.935040|8.945333|17.694811|8.923893|5.633275|4.980378|5.673656|4.087278|3.393433|3.379791|0.073900|0.073782|0.084720|0.108660|0.088298|0.096649|0.125546|0.173119|0.113433|0.147272|0.129011|0.106421|0.080715|0.086898|0.095267|0.106942|0.070758|0.072923|0.082065|0.087639|0.074658|0.072896|0.500000|
|2.750828|3.039377|3.338070|3.448642|4.695198|4.074621|0.114927|3.292519|2.756446|2.822665|4.388162|4.215622|3.180885|4.857728|3.587077|3.562347|3.566283|3.610617|3.633528|3.617546|3.300410|5.894932|2.992287|2.463619|2.829123|5.630892|8.920569|17.680708|8.933204|5.668079|4.973849|7.000753|5.018316|4.990793|0.068855|0.070237|0.083630|0.093416|0.074093|0.080463|0.107400|0.110127|0.081441|0.091537|0.091810|0.093771|0.078493|0.087359|0.100703|0.090188|0.063431|0.063542|0.068146|0.088884|0.071431|0.071665|0.216731|0.500000|
|2.958893|3.036906|3.683790|3.405007|5.103670|4.082699|0.096643|3.754419|3.386390|3.359044|5.247330|5.315603|3.543111|5.789725|3.352037|2.896987|2.616059|2.651227|2.987128|3.404158|2.816103|4.172206|2.071536|1.853030|1.931601|5.635726|4.980270|5.670908|8.868540|17.692737|8.992040|6.907891|6.276087|6.292966|0.079706|0.071616|0.092744|0.082954|0.073278|0.098316|0.126801|0.093103|0.079688|0.075802|0.065266|0.101471|0.067531|0.083316|0.079043|0.059162|0.049502|0.047550|0.052849|0.057099|0.049203|0.051666|0.107959|0.124166|0.500000|
|3.183944|3.526403|4.810309|4.810354|8.576848|6.975446|0.140784|6.668070|5.946941|5.682895|8.011173|8.497871|5.443807|8.371820|4.453745|3.689934|3.061425|2.928427|3.264691|4.039649|2.853660|4.398797|2.191736|2.001425|1.967306|8.924684|5.686441|4.977400|5.619640|8.949189|17.726638|4.072203|3.717973|3.710006|0.087541|0.075219|0.093963|0.092878|0.086687|0.132688|0.159211|0.122515|0.108457|0.099629|0.075423|0.118262|0.069049|0.083067|0.076485|0.063311|0.052825|0.051180|0.058672|0.056857|0.050290|0.052201|0.124593|0.107894|0.217537|0.500000|
|2.528684|2.605130|2.808183|2.710263|3.708312|3.034303|0.081409|2.645688|2.323513|2.357059|3.772236|3.677376|2.600945|4.184129|2.793305|2.649609|2.637367|2.775008|2.943505|2.946761|2.905320|4.682884|2.369859|2.014828|2.331149|3.988687|4.830578|7.462380|9.013931|5.594158|4.202127|17.519571|8.953931|8.954186|0.064494|0.065040|0.079263|0.077361|0.063518|0.070544|0.091356|0.081232|0.065492|0.068331|0.067918|0.081396|0.069956|0.080720|0.089523|0.068405|0.053478|0.052230|0.055286|0.072694|0.059259|0.061337|0.115213|0.230939|0.139739|0.096436|0.500000|
|2.077482|2.087472|2.267461|2.177714|3.072663|2.483624|0.065298|2.318237|2.083869|2.049760|3.322213|3.402536|2.355638|3.962808|2.471695|2.265253|2.245194|2.428881|2.694942|2.714063|2.835061|4.140136|2.064754|1.802328|2.052932|3.088329|3.334996|4.276605|5.478390|4.571923|3.476986|8.765853|17.516820|6.892706|0.054857|0.053636|0.064293|0.059796|0.052022|0.059470|0.072097|0.062749|0.053820|0.057991|0.057269|0.078946|0.068899|0.082983|0.086556|0.057641|0.049049|0.046492|0.049449|0.062774|0.052031|0.055865|0.081125|0.117890|0.133630|0.085850|0.215178|0.500000|
|2.096379|2.173899|2.423622|2.405279|3.493162|2.955224|0.077581|2.772654|2.403317|2.306103|3.651570|3.875249|2.900368|4.820395|3.143039|2.808736|2.788403|3.101426|3.584206|3.599700|3.804729|5.175326|2.484602|2.129270|2.425317|3.791739|4.159313|5.433090|6.900525|5.565492|4.228284|8.766957|17.561539|5.478466|0.055311|0.053621|0.063930|0.062389|0.054342|0.063161|0.077031|0.069840|0.058882|0.069912|0.069253|0.105516|0.088152|0.112755|0.118350|0.068947|0.057826|0.053962|0.058608|0.074511|0.060118|0.065881|0.099024|0.144729|0.150747|0.101063|0.213684|0.300663|0.500000|
|2.247717|2.272991|2.560020|2.448902|3.559652|2.901392|0.073754|2.752956|2.466636|2.389695|3.825282|4.013723|2.797822|4.728705|2.848080|2.512429|2.407671|2.577946|2.951200|3.127824|3.029191|4.237570|2.081471|1.837680|2.009656|3.705993|3.764816|4.683593|6.724851|6.481222|4.539876|8.741810|17.548179|6.794673|0.060107|0.056857|0.069584|0.063884|0.056355|0.067971|0.082726|0.069227|0.059752|0.064119|0.060325|0.094174|0.072384|0.091450|0.088936|0.058156|0.049920|0.047032|0.051254|0.060391|0.050739|0.054659|0.087891|0.117193|0.212468|0.112734|0.173772|0.301495|0.301965|0.500000|
|3.335715|3.214724|3.381419|2.980029|3.899625|2.954132|0.077043|2.543138|2.342195|2.488624|4.089299|3.716654|2.376767|3.849465|2.402475|2.281186|2.188024|2.204456|2.312124|2.413683|2.224807|3.666492|1.904022|1.678117|1.846050|3.779662|4.137691|5.397126|6.891339|5.571081|4.219519|8.763252|5.477343|17.555233|0.083865|0.084486|0.112366|0.094104|0.075482|0.084899|0.114881|0.086756|0.071483|0.061080|0.057223|0.067434|0.054984|0.062600|0.065439|0.055396|0.044473|0.044101|0.046752|0.055861|0.048002|0.048678|0.098255|0.143244|0.151195|0.100676|0.213660|0.140854|0.122602|0.139069|0.500000|
|2.579747|2.487988|2.621507|2.389080|3.222114|2.483509|0.065113|2.233053|2.060031|2.121202|3.500708|3.337247|2.158900|3.577823|2.201957|2.069326|2.016925|2.086511|2.223573|2.284588|2.219378|3.530055|1.820026|1.606654|1.795264|3.084862|3.328693|4.266571|5.476773|4.574888|3.474740|8.765632|6.893236|17.518085|0.066959|0.066703|0.083323|0.071703|0.060521|0.067963|0.085283|0.068800|0.058687|0.054649|0.052547|0.064911|0.055037|0.063298|0.066033|0.052039|0.043121|0.042122|0.044397|0.054491|0.046503|0.048015|0.080879|0.117414|0.133855|0.085725|0.215154|0.207333|0.140867|0.168854|0.300742|0.500000|
|2.966642|2.848766|3.133055|2.775291|3.807281|2.901124|0.073478|2.608771|2.425917|2.509389|4.116153|3.903976|2.474500|4.093507|2.444495|2.244857|2.124185|2.167850|2.346214|2.499754|2.291979|3.572158|1.824221|1.625505|1.759092|3.699649|3.755410|4.669941|6.721068|6.488701|4.534239|8.740307|6.793428|17.547523|0.078162|0.074096|0.097498|0.079849|0.068205|0.082234|0.105820|0.077980|0.066924|0.059545|0.054711|0.072099|0.056383|0.066281|0.066567|0.052245|0.043531|0.042387|0.045525|0.052696|0.045420|0.047035|0.087567|0.116712|0.213328|0.112429|0.173760|0.168807|0.139084|0.200256|0.301875|0.301576|0.500000|
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