Version2.0
2020-07-19T19:16:27Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
22-May-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)Cc1cccc(c1)[C@@H]2c3cc4c(c(c3C(=O)[C@@H]5[C@H]2C(=O)N(C5)c6ccccc6O)O)OCO4 C39486598
RHF
6-31G(d)
(6D,7F)
CC(C)Cc1cccc(c1)[C@@H]2c3cc4c(c(c3C(=O)[C@@H]5[C@H]2C(=O)N(C5)c6ccccc6O)O)OCO4
C01[X(C29H27N1O6)]
183
C1
594
CC(Cc1cccc(c1)[C@H]1[C@H]2[C@H](CN(C2=O)c2ccccc2O)C(=O)c2c1cc1OCOc1c2O)C
CC(Cc1cccc(c1)[C@H]1[C@H]2[C@H](CN(C2=O)c2ccccc2O)C(=O)c2c1cc1OCOc1c2O)C
CC(C)Cc1cccc(c1)[C@H]2[C@H]3[C@H](CN(C3=O)c4ccccc4O)C(=O)c5c(O)c6OCOc6cc25
InChIKey=KMMLVFIFIKXEAD-WUMKDDEVSA-N
InChI=1S/C29H27NO6/c1-15(2)10-16-6-5-7-17(11-16)23-18-12-22-28(36-14-35-22)27(33)25(18)26(32)19-13-30(29(34)24(19)23)20-8-3-4-9-21(20)31/h3-9,11-12,15,19,23-24,31,33H,10,13-14H2,1-2H3/t19-,23+,24+/m0/s1
InChI=1/C29H27NO6/c1-15(2)10-16-6-5-7-17(11-16)23-18-12-22-28(36-14-35-22)27(33)25(18)26(32)19-13-30(29(34)24(19)23)20-8-3-4-9-21(20)31/h3-9,11-12,15,19,23-24,31,33H,10,13-14H2,1-2H3/t19-,23+,24+/m0/s1
CC(C)Cc1cccc(c1)[C@@H]2c3cc4c(c(c3C(=O)[C@@H]5[C@H]2C(=O)N(C5)c6ccccc6O)O)OCO4
C01[X(C29H27N1O6)]
183
C01
594
CC(Cc1cccc(c1)[C@H]1[C@H]2[C@H](CN(C2=O)c2ccccc2O)C(=O)c2c1cc1OCOc1c2O)C
CC(C[C]1[CH][CH][CH][C]([CH]1)[C@H]1[C@H]2[C@H](CN(C2=O)[C]2[CH][CH][CH][CH][C]2O)C(=O)[C]2[C]1[CH][C]1[C]([C]2O)OCO1)C
CC(C)C[C]1[CH][CH][CH][C]([CH]1)[C@@H]2[C]3[CH][C]4OCO[C]4[C](O)[C]3C(=O)[C@H]5CN([C]6[CH][CH][CH][CH][C]6O)C(=O)[C@@H]25
InChIKey=KMMLVFIFIKXEAD-WUMKDDEVSA-N
InChI=1S/C29H27NO6/c1-15(2)10-16-6-5-7-17(11-16)23-18-12-22-28(36-14-35-22)27(33)25(18)26(32)19-13-30(29(34)24(19)23)20-8-3-4-9-21(20)31/h3-9,11-12,15,19,23-24,31,33H,10,13-14H2,1-2H3/t19-,23+,24+/m0/s1
InChI=1/C29H27NO6/c1-15(2)10-16-6-5-7-17(11-16)23-18-12-22-28(36-14-35-22)27(33)25(18)26(32)19-13-30(29(34)24(19)23)20-8-3-4-9-21(20)31/h3-9,11-12,15,19,23-24,31,33H,10,13-14H2,1-2H3/t19-,23+,24+/m0/s1
3896.9928194375
-1617.5462201
1-A
18233.1883
128
466
594
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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10.55820
-2.3763 0.5339 3.1717
3.9989
|XX|YY|ZZ|XY|XZ|YZ|
-211.4026 -206.6415 -196.2188 23.9018 -9.7379 0.3269
|XX|YY|ZZ|XY|XZ|YZ|
-6.6483 -1.8872 8.5355 23.9018 -9.7379 0.3269
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-28.8924 11.4931 38.3012 -58.0449 34.2461 88.4791 14.8519 -17.2926 -24.0889 9.9932
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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485.18384
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
10.1767 15.7531 21.7650 24.8074 30.2097 52.1437 53.7230 70.7260 73.3583 79.8367 87.1242 100.2268 123.8219 146.3883 158.9112 176.8853 199.2944 211.9500 216.3242 230.4730 243.6015 243.9920 273.3063 276.7789 294.2916 308.7308 319.6205 329.3131 330.9844 341.0745 363.0731 369.5780 391.1098 402.6815 406.0734 423.1419 427.6489 448.5987 492.3983 515.2812 522.8059 540.3132 560.1497 579.7516 605.7792 609.4896 613.4991 629.3341 649.6865 666.9924 686.4596 689.4487 703.1750 728.1536 731.1042 751.8998 764.2394 779.9988 783.7700 793.8307 819.7224 824.1650 839.1659 849.7682 851.0787 864.9614 886.0301 895.9276 902.9290 914.6059 937.3591 959.9312 965.3975 968.6488 996.4501 1006.7937 1014.8279 1027.5986 1036.3092 1042.0668 1047.2926 1049.3579 1072.4280 1087.1839 1093.9207 1108.0845 1110.5392 1122.1051 1136.5216 1142.4861 1157.6895 1176.8453 1183.3480 1190.8167 1204.1791 1220.4404 1223.5715 1232.4646 1238.3813 1244.0088 1252.6341 1266.8840 1269.6963 1291.2642 1292.5671 1300.3976 1312.4725 1320.8504 1332.3008 1338.5225 1341.3175 1348.6549 1358.5830 1377.7069 1381.2452 1383.1041 1397.1658 1420.7305 1425.3674 1432.2356 1446.6995 1447.9664 1453.0207 1465.1114 1467.5105 1487.1433 1500.9261 1510.3126 1521.1514 1528.5109 1533.2874 1558.3533 1574.2869 1577.6068 1587.4526 1602.2132 1611.6942 1625.1034 1631.1919 1636.3586 1644.2273 1648.9727 1656.5122 1665.0777 1676.0358 1685.0383 1694.3868 1713.2882 1789.0874 1791.2900 1798.7503 1815.3129 1815.5044 1834.5576 1912.5486 1995.0535 3187.8788 3190.0956 3194.2433 3198.4814 3206.2303 3222.0345 3228.3809 3247.0321 3247.1166 3251.9284 3253.3415 3260.5329 3289.2146 3289.9806 3297.8523 3338.3775 3346.1661 3350.9525 3351.7510 3361.8049 3371.5929 3379.9848 3383.7323 3397.7719 3438.3565 3900.7069 4115.0358
5.7145 4.6677 5.0315 4.0874 3.8208 6.0062 3.8082 3.9249 5.7473 2.9276 6.2932 4.0668 6.1913 6.2427 5.5580 4.8902 4.3469 4.2630 5.5361 4.0074 1.1654 4.9003 1.3551 3.1651 3.9264 3.1250 1.6895 4.8186 2.9753 3.4046 4.8506 6.0228 4.5137 9.3188 6.2644 2.5451 3.3036 2.0288 6.3878 3.3724 4.2323 3.6246 5.8928 6.3410 4.8495 5.4461 5.1141 5.6989 4.9585 6.1236 6.0712 5.6142 7.0810 2.7358 1.4872 7.6995 4.8129 4.5512 3.8143 2.3940 5.9609 5.0104 4.2369 3.4124 1.5168 2.8820 4.0096 3.7390 3.7472 2.3605 2.7502 1.5049 1.7447 1.5253 2.6914 2.5744 1.1674 1.8889 1.8280 1.8128 2.3089 1.7021 1.4008 5.5516 2.0496 1.3136 1.3437 5.1354 4.8815 2.1594 4.9147 2.1098 2.8443 2.6730 2.1507 2.5186 4.5622 2.0712 2.7325 2.8696 1.7660 1.6360 3.2687 1.5520 1.2851 1.6559 1.2600 1.3643 1.4957 1.6277 1.6482 1.5601 2.6547 1.5180 2.5391 1.9266 2.4720 1.5052 1.8536 2.2117 1.3977 4.0299 1.7133 1.4934 1.4965 1.4090 1.3766 2.0731 1.6213 1.5645 2.1406 1.3199 1.2475 2.3824 1.8327 2.7913 2.5541 2.4286 1.0678 1.0547 1.0765 1.0593 1.0530 2.2903 3.4369 1.1993 2.3373 1.1464 6.8541 6.7437 5.9093 5.5198 6.0230 6.5761 10.1986 12.3086 1.0443 1.0543 1.0793 1.0491 1.0837 1.0695 1.1028 1.0995 1.0857 1.0635 1.1020 1.1007 1.0877 1.0997 1.0997 1.1094 1.0903 1.0875 1.0909 1.0923 1.0900 1.0976 1.0940 1.0983 1.0932 1.0662 1.0668
0.0003 0.0007 0.0014 0.0015 0.0021 0.0096 0.0065 0.0116 0.0182 0.0110 0.0281 0.0241 0.0559 0.0788 0.0827 0.0901 0.1017 0.1128 0.1526 0.1254 0.0407 0.1719 0.0596 0.1429 0.2004 0.1755 0.1017 0.3079 0.1920 0.2334 0.3767 0.4847 0.4068 0.8903 0.6086 0.2685 0.3560 0.2406 0.9125 0.5276 0.6816 0.6234 1.0894 1.2557 1.0485 1.1920 1.1341 1.3298 1.2331 1.6051 1.6856 1.5723 2.0629 0.8546 0.4684 2.5647 1.6562 1.6314 1.3805 0.8888 2.3599 2.0052 1.7579 1.4518 0.6473 1.2704 1.8546 1.7683 1.8000 1.1634 1.4237 0.8170 0.9580 0.8432 1.5745 1.5375 0.7084 1.1752 1.1567 1.1598 1.4921 1.1043 0.9492 3.8661 1.4451 0.9503 0.9764 3.8097 3.7150 1.6607 3.8809 1.7216 2.3467 2.2333 1.8375 2.2103 4.0242 1.8536 2.4689 2.6165 1.6326 1.5471 3.1047 1.5247 1.2650 1.6498 1.2787 1.4023 1.5643 1.7182 1.7471 1.6719 2.8869 1.6976 2.8541 2.1715 2.8431 1.7900 2.2188 2.6730 1.7235 4.9781 2.1312 1.8887 1.8988 1.8360 1.8272 2.7861 2.2104 2.1536 2.9651 1.8885 1.8216 3.4936 2.7210 4.2217 3.9089 3.7789 1.6740 1.6639 1.7146 1.6971 1.7024 3.7411 5.6883 2.0064 3.9537 1.9827 12.9259 12.7492 11.2648 10.7172 11.6966 13.0402 21.9794 28.8648 6.2528 6.3216 6.4880 6.3233 6.5639 6.5417 6.7721 6.8298 6.7448 6.6265 6.8724 6.8947 6.9337 7.0133 7.0467 7.2848 7.1925 7.1949 7.2210 7.2734 7.3003 7.3878 7.3798 7.4705 7.6148 9.5578 10.6434
0.3138 0.0274 0.1150 0.1682 0.3734 1.0144 0.3781 1.2984 0.9187 3.8858 2.0399 0.5312 6.6854 5.2342 1.9373 0.4064 0.6854 1.9063 0.3458 3.2698 0.5581 5.2980 0.3839 0.8875 1.5050 25.9591 80.6960 3.3508 0.5000 15.5200 11.8593 7.8336 3.7252 3.3032 1.5086 1.4018 3.0558 0.0520 1.7408 6.1951 8.4990 4.8121 10.0871 33.7364 6.0481 2.0560 1.1608 3.9116 6.0297 6.4039 5.5805 9.7591 7.4405 22.7623 85.6739 5.0859 7.0813 13.0962 16.2208 17.6159 7.6926 15.3270 46.8999 14.7108 33.0097 6.7733 14.4093 13.2775 6.5033 44.1116 12.9581 2.2232 18.8426 6.5881 3.2819 9.0123 1.2088 4.0575 2.3291 0.3529 2.7356 1.0800 0.6177 0.4264 2.0031 0.0866 0.3386 65.6415 9.4174 2.9683 132.0135 3.4844 12.1229 36.4861 5.0697 22.7591 180.9063 0.5104 16.3045 12.2905 0.2175 13.5037 46.2679 9.0370 17.3963 8.2204 2.8610 7.5902 4.1486 30.2891 9.5963 0.3458 2.0775 1.4022 130.8431 12.9646 5.6910 5.0104 119.9108 10.6323 3.5338 580.5581 165.7858 195.5443 13.9580 11.0810 5.2816 99.7831 25.0180 35.8510 185.3759 3.6470 7.3576 202.3045 67.6308 243.5991 22.1452 43.2934 0.3055 0.8799 1.8714 1.9465 9.8536 9.6718 372.4399 8.9779 128.6013 0.7257 47.7923 49.9446 16.2563 12.3949 12.2957 102.2752 515.5715 413.0378 13.3515 36.0550 6.5025 74.0550 2.9217 28.5157 17.6554 14.7011 13.4471 136.3253 63.4657 90.7071 15.1465 37.8516 24.1152 58.0042 12.1298 0.0395 16.4024 33.8099 5.3517 29.0163 23.3728 17.8058 0.1765 285.2328 87.6798
0.2531 1.2582 5.0756 2.6828 0.4830 3.9544 1.0789 1.8652 3.1960 0.3143 1.7845 3.2054 0.3242 1.5484 1.3427 0.3058 1.5649 0.5102 0.5403 4.4782 0.4116 2.4024 0.8412 1.5413 2.0431 2.1348 1.5422 1.9711 1.1685 0.8413 2.3335 1.8285 1.1295 1.0792 2.1646 1.4126 4.3489 1.1634 1.0765 0.8558 1.4882 1.3999 2.3668 2.3526 3.3407 5.1767 3.4345 2.8701 1.5733 5.7443 2.4230 1.5623 2.6796 3.2815 2.0742 1.2722 3.7172 3.3975 0.3143 1.4003 10.8107 1.6439 1.2069 2.9718 1.3177 22.9214 5.8273 10.0894 2.5876 2.0649 1.0040 2.6998 1.6254 2.9958 2.2229 7.0680 0.9099 2.6348 3.4119 7.6358 5.5385 6.6632 0.6268 30.1796 3.6804 0.0524 0.3169 2.2489 5.1164 19.1432 2.7672 4.1041 3.4033 2.5503 1.4612 7.4403 3.3437 7.8052 9.7356 9.4066 6.2461 1.4156 1.0846 2.4902 2.3375 5.2502 5.2041 0.9500 4.9567 5.3852 2.0141 9.9835 13.9128 5.0314 1.2527 4.5025 6.1220 5.5119 55.9168 12.4980 8.1515 28.0980 44.7090 1.3016 4.7434 3.7390 4.1863 2.5419 9.5286 12.6857 1.5095 2.3602 1.2937 2.0633 10.0775 26.1166 1.6183 1.2701 4.3713 28.9907 3.1830 32.3664 1.1434 1.3518 17.9905 9.8204 3.4136 28.0099 12.2221 10.6653 8.8022 19.7229 41.9053 61.3289 85.2733 9.0190 9.9233 29.7318 121.6435 207.1471 38.0844 67.0178 11.9041 24.6538 61.5201 189.1780 56.6495 123.9549 41.4425 51.2101 95.0029 156.7686 61.9568 60.1350 28.6395 58.3126 88.3301 202.3630 85.2685 216.1276 65.1697 39.6173 58.2950
0.7301 0.7441 0.7500 0.7321 0.7126 0.7453 0.7492 0.7464 0.7482 0.4203 0.7360 0.7117 0.6057 0.7390 0.4837 0.6732 0.2963 0.5268 0.4081 0.3905 0.6876 0.6406 0.7068 0.7217 0.1989 0.7459 0.7396 0.6637 0.4565 0.7454 0.7045 0.7387 0.6117 0.5881 0.7041 0.3757 0.1146 0.0770 0.0813 0.1838 0.4837 0.5476 0.3174 0.5951 0.1323 0.4848 0.4737 0.3297 0.6599 0.0212 0.4683 0.7219 0.5132 0.5351 0.7419 0.2415 0.7466 0.0382 0.5006 0.3463 0.1067 0.1219 0.4492 0.3413 0.1105 0.0602 0.4004 0.0804 0.7304 0.7500 0.1466 0.7264 0.5367 0.5445 0.5577 0.0995 0.6851 0.4033 0.6923 0.7459 0.4538 0.6703 0.6596 0.1023 0.4276 0.6545 0.7391 0.7298 0.7050 0.1095 0.6928 0.2281 0.7397 0.6594 0.5718 0.7168 0.5457 0.5482 0.5700 0.0525 0.3069 0.7172 0.5172 0.7409 0.6192 0.7117 0.6675 0.3008 0.6945 0.6940 0.6559 0.7356 0.1170 0.3711 0.6785 0.2968 0.1891 0.7387 0.3816 0.1867 0.3651 0.1528 0.3993 0.0135 0.6972 0.4219 0.7478 0.7128 0.7388 0.5182 0.4806 0.5955 0.6628 0.5726 0.5101 0.6322 0.5452 0.7497 0.6925 0.7465 0.6343 0.7062 0.4954 0.7181 0.6418 0.7475 0.5917 0.4841 0.3447 0.7376 0.6182 0.6835 0.6395 0.7459 0.2507 0.4996 0.7411 0.5219 0.3550 0.0062 0.2513 0.0616 0.6371 0.7336 0.4232 0.1638 0.6968 0.6164 0.3992 0.6223 0.3074 0.5185 0.4380 0.7312 0.1322 0.7164 0.5945 0.1486 0.4901 0.1258 0.2437 0.1537 0.2657
0.8440 0.8533 0.8571 0.8453 0.8322 0.8541 0.8566 0.8548 0.8559 0.5918 0.8479 0.8316 0.7544 0.8499 0.6520 0.8047 0.4571 0.6901 0.5797 0.5617 0.8149 0.7809 0.8282 0.8384 0.3318 0.8545 0.8503 0.7979 0.6268 0.8541 0.8266 0.8497 0.7590 0.7406 0.8263 0.5462 0.2057 0.1431 0.1504 0.3105 0.6520 0.7077 0.4818 0.7461 0.2338 0.6530 0.6429 0.4959 0.7951 0.0414 0.6379 0.8385 0.6783 0.6971 0.8519 0.3890 0.8549 0.0736 0.6672 0.5145 0.1929 0.2173 0.6199 0.5089 0.1989 0.1136 0.5718 0.1488 0.8442 0.8571 0.2557 0.8415 0.6985 0.7051 0.7161 0.1810 0.8131 0.5748 0.8182 0.8544 0.6243 0.8026 0.7949 0.1856 0.5991 0.7911 0.8500 0.8438 0.8270 0.1973 0.8185 0.3715 0.8504 0.7947 0.7276 0.8350 0.7061 0.7082 0.7261 0.0997 0.4697 0.8353 0.6818 0.8512 0.7648 0.8316 0.8006 0.4625 0.8197 0.8194 0.7922 0.8477 0.2095 0.5413 0.8084 0.4578 0.3180 0.8497 0.5524 0.3147 0.5349 0.2652 0.5707 0.0266 0.8216 0.5935 0.8557 0.8323 0.8498 0.6827 0.6492 0.7465 0.7972 0.7282 0.6756 0.7746 0.7057 0.8569 0.8183 0.8549 0.7762 0.8278 0.6626 0.8359 0.7818 0.8555 0.7435 0.6524 0.5127 0.8490 0.7641 0.8120 0.7801 0.8545 0.4009 0.6663 0.8513 0.6858 0.5239 0.0124 0.4017 0.1160 0.7783 0.8464 0.5947 0.2815 0.8213 0.7626 0.5706 0.7672 0.4703 0.6829 0.6092 0.8447 0.2335 0.8348 0.7457 0.2588 0.6578 0.2235 0.3918 0.2664 0.4199
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
6 6 6 6 6 6 6 6 6 6 6 1 6 6 6 6 6 6 6 8 6 1 6 1 6 8 7 6 6 6 6 6 6 6 8 8 8 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
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 1.00783 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 15.99491 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
13019.6503 21909.3552 30787.2200
0.99973 -0.02288 -0.00483 0.02289 0.99973 0.00338 0.00475 -0.00349 0.99998
1
0.00665 0.00395 0.00281
0.13862 0.08237 0.05862
14.64 22.67 31.32 35.69 43.46 75.02 77.30 101.76 105.55 114.87 125.35 144.20 178.15 210.62 228.64 254.50 286.74 304.95 311.24 331.60 350.49 351.05 393.23 398.22 423.42 444.19 459.86 473.81 476.21 490.73 522.38 531.74 562.72 579.37 584.25 608.81 615.29 645.43 708.45 741.37 752.20 777.39 805.93 834.13 871.58 876.92 882.69 905.47 934.75 959.65 987.66 991.96 1011.71 1047.65 1051.90 1081.82 1099.57 1122.24 1127.67 1142.15 1179.40 1185.79 1207.37 1222.63 1224.51 1244.49 1274.80 1289.04 1299.11 1315.91 1348.65 1381.13 1388.99 1393.67 1433.67 1448.55 1460.11 1478.49 1491.02 1499.30 1506.82 1509.79 1542.98 1564.22 1573.91 1594.29 1597.82 1614.46 1635.20 1643.78 1665.66 1693.22 1702.57 1713.32 1732.55 1755.94 1760.45 1773.24 1781.75 1789.85 1802.26 1822.76 1826.81 1857.84 1859.72 1870.98 1888.36 1900.41 1916.88 1925.84 1929.86 1940.41 1954.70 1982.21 1987.30 1989.98 2010.21 2044.11 2050.79 2060.67 2081.48 2083.30 2090.57 2107.97 2111.42 2139.67 2159.50 2173.00 2188.60 2199.19 2206.06 2242.12 2265.05 2269.82 2283.99 2305.23 2318.87 2338.16 2346.92 2354.36 2365.68 2372.50 2383.35 2395.68 2411.44 2424.39 2437.84 2465.04 2574.10 2577.27 2588.00 2611.83 2612.11 2639.52 2751.73 2870.44 4586.65 4589.84 4595.80 4601.90 4613.05 4635.79 4644.92 4671.75 4671.88 4678.80 4680.83 4691.18 4732.45 4733.55 4744.87 4803.18 4814.39 4821.27 4822.42 4836.89 4850.97 4863.04 4868.44 4888.64 4947.03 5612.25 5920.62
0.547595
0.576636
0.577580
0.483571
-1616.998625
-1616.969584
-1616.968640
-1617.062649
3.153077D-04
MUNgauss
RevisionA2.0
retrievium
19-Jul-2020
DUDE CC(C)Cc1cccc(c1)[C@@H]2c3cc4c(c(c3C(=O)[C@@H]5[C@H]2C(=O)N(C5)c6ccccc6O)O)OCO4 C39486598
RHF
6-31G(d)
(6D,10F)
C1
485.183838
|X|Y|Z|
78.408623 103.750738 36.346192
66.620003
28
|36.858105|
|12.438718|36.858105|
|7.555132|12.447643|36.858105|
|7.565813|12.350553|7.469132|36.858105|
|4.889173|7.405115|6.135523|12.578384|36.858105|
|3.912414|5.346386|5.288719|7.524521|13.754398|36.858105|
|3.102146|4.018222|4.086921|5.002880|7.907761|13.718942|36.858105|
|2.894896|3.717953|3.652406|4.425183|6.826172|7.931821|13.809287|36.858105|
|3.223090|4.230082|3.887329|5.002741|7.844775|6.849359|7.927514|13.673421|36.858105|
|4.162647|5.880737|4.880786|7.553713|13.665389|7.987915|6.925020|7.974536|13.772787|36.858105|
|2.769955|3.437094|3.161360|3.783877|4.991417|4.425653|5.002173|7.490406|12.503562|7.566423|36.858105|
|2.941020|3.607982|3.189600|3.894509|4.846028|4.030523|4.218178|5.607336|9.013750|7.507600|17.525829|0.500000|
|2.352905|2.793975|2.579386|3.133029|3.947317|3.704887|4.280408|6.037169|7.435505|5.249574|12.418703|0.251846|36.858105|
|2.341857|2.744932|2.500441|3.210641|4.032434|3.858126|4.420628|5.841452|6.592952|5.074176|7.573760|0.179017|13.719633|36.858105|
|2.027993|2.307895|2.123976|2.652670|3.166562|3.098274|3.492573|4.259532|4.476773|3.729986|5.058891|0.127683|8.072661|13.833613|36.858105|
|1.821052|2.050326|1.911321|2.285935|2.669548|2.613658|2.934588|3.546802|3.715286|3.122612|4.431679|0.113591|6.884078|7.876286|13.917358|36.858105|
|1.817913|2.058983|1.934955|2.244241|2.624933|2.545816|2.867732|3.548325|3.800937|3.133284|4.916572|0.125185|7.722772|6.701858|7.975184|13.901384|36.858105|
|2.041807|2.364302|2.219214|2.565188|3.079741|2.937438|3.344972|4.379913|4.952094|3.855165|7.435643|0.178079|13.491449|7.842945|6.980576|7.999172|13.371761|36.858105|
|1.976526|2.282393|2.176725|2.390292|2.815106|2.672666|3.000295|3.832304|4.330301|3.485128|6.445509|0.162646|7.601618|5.045026|4.540622|5.125911|7.680942|12.989055|36.858105|
|1.771962|2.008355|1.927349|2.080973|2.389429|2.286202|2.532404|3.100492|3.395851|2.859829|4.580433|0.121138|5.268818|3.987167|3.850767|4.568620|6.790331|8.094741|15.732139|73.516695|
|2.177555|2.564784|2.478340|2.617499|3.107698|2.912038|3.248242|4.188275|4.888872|3.918695|7.438930|0.186593|6.471079|4.397679|3.719261|3.848378|4.938212|7.412605|12.645241|14.536195|36.858105|
|2.014230|2.352555|2.328102|2.372961|2.783974|2.673995|3.001979|3.754492|4.107060|3.365155|5.503008|0.137226|4.989179|3.675357|3.226946|3.388216|4.276762|5.756793|9.150500|13.531621|17.572114|0.500000|
|2.534335|3.113981|3.023081|3.220412|4.050376|3.770026|4.312974|6.023108|7.536427|5.404479|12.302108|0.247470|7.438715|5.008958|3.891464|3.718737|4.379870|6.479525|7.363962|9.223045|12.480140|0.246573|36.858105|
|2.416115|2.972510|2.985363|3.099380|3.958852|3.917153|4.754882|6.791920|7.105677|4.957968|8.788185|0.174904|6.438556|4.695211|3.730093|3.557234|4.098948|5.694496|6.178525|8.256316|8.738594|0.223082|17.617257|0.500000|
|2.826912|3.522173|3.462158|3.407441|4.100067|3.659504|3.893349|4.881315|6.160919|5.331588|7.578234|0.204434|4.932825|3.796600|3.068436|2.925613|3.324288|4.422365|5.067779|7.214898|8.005300|0.188965|12.469500|0.246150|36.858105|
|3.178222|4.109263|4.234597|3.805094|4.560041|4.060941|4.182598|4.935010|5.948831|5.605177|5.984059|0.160707|4.091517|3.375313|2.750102|2.577775|2.831561|3.589593|3.897456|5.786894|5.403466|0.138410|7.815310|0.195787|15.981034|73.516695|
|2.590666|3.080240|2.965008|2.935255|3.337104|2.962955|3.081210|3.712753|4.571264|4.199289|5.865230|0.178082|4.354963|3.387493|2.848659|2.801567|3.248378|4.225651|5.189249|7.759369|8.208213|0.193183|8.156760|0.166954|13.934500|14.865406|53.358707|
|2.267120|2.631619|2.499553|2.602318|2.965646|2.680964|2.845348|3.485327|4.221949|3.726673|5.950842|0.180390|4.955303|3.684723|3.170821|3.244369|3.970471|5.330736|7.512449|11.107259|12.377967|0.247893|7.893391|0.158804|8.067242|9.662988|17.860971|36.858105|
|2.685127|3.106443|2.979480|2.830420|3.052175|2.676057|2.682857|3.072764|3.698652|3.670894|4.314268|0.135034|3.393956|2.809844|2.420456|2.373277|2.675768|3.284954|3.834032|6.103450|5.155731|0.131111|5.159908|0.117850|7.801205|11.907683|18.292059|7.588864|36.858105|
|2.428114|2.746362|2.733631|2.469944|2.621042|2.364929|2.376507|2.653224|3.038509|3.007944|3.399535|0.101216|2.799526|2.374087|2.091731|2.071191|2.321690|2.763638|3.230506|5.351581|4.187910|0.115305|4.101874|0.100576|5.720402|9.674741|10.645784|5.515126|13.780543|36.858105|
|2.382784|2.604775|2.587950|2.300058|2.362180|2.129627|2.101666|2.287716|2.587616|2.634869|2.807263|0.084081|2.375988|2.074696|1.853177|1.831029|2.018201|2.338209|2.652810|4.472805|3.237617|0.088826|3.199724|0.080264|4.158804|7.390193|6.990176|4.073604|7.904386|13.742528|36.858105|
|2.573614|2.746106|2.642972|2.395059|2.397075|2.120050|2.053411|2.216627|2.542684|2.666462|2.732012|0.083977|2.322652|2.059342|1.840439|1.804213|1.964516|2.257880|2.498121|4.192704|2.960098|0.078796|2.965075|0.073629|3.761188|6.706793|6.186559|3.731264|6.867957|7.976408|13.778401|36.858105|
|2.890230|3.109110|2.864587|2.720802|2.713540|2.334901|2.240201|2.442412|2.891466|3.095651|3.141129|0.100436|2.627717|2.323376|2.051404|1.992160|2.163595|2.514131|2.744275|4.520462|3.244006|0.083186|3.294664|0.079544|4.198607|7.323748|7.008331|4.207500|7.917531|6.896404|7.926373|13.746887|36.858105|
|2.970091|3.356005|3.065235|3.012755|3.125847|2.654802|2.581407|2.901470|3.562818|3.751583|4.041497|0.134062|3.234625|2.766140|2.387741|2.311103|2.548224|3.063734|3.394861|5.426833|4.194661|0.103600|4.301238|0.099090|5.813117|9.516318|10.661415|5.841322|13.675933|7.955452|6.857136|7.943220|13.760104|36.858105|
|3.184641|3.635807|3.150704|3.391398|3.542491|2.910585|2.806354|3.200350|4.123925|4.460987|4.788593|0.174463|3.779567|3.238705|2.742339|2.608704|2.848517|3.464210|3.680551|5.721872|4.376681|0.102652|4.611680|0.103181|5.738671|9.083192|9.513282|5.894034|8.109134|5.272860|4.611689|5.216666|7.942550|14.075979|73.516695|
|1.631861|1.823286|1.729673|1.953124|2.234443|2.177139|2.422338|2.901179|3.058810|2.604422|3.815597|0.099991|5.145564|4.572559|5.318032|8.212459|14.377833|7.831630|6.634406|13.004775|4.355833|0.111033|3.663683|0.096542|2.917620|4.454255|4.002903|3.636169|2.473815|2.195336|1.923725|1.862188|2.021478|2.341638|4.541396|73.516695|
|1.645953|1.822140|1.705472|2.025361|2.310131|2.285723|2.528600|2.923022|2.989133|2.610815|3.377590|0.088589|4.633332|5.363647|8.527312|13.965336|7.720412|5.150256|3.856114|6.514149|3.045872|0.077029|2.940923|0.079431|2.418974|3.871721|3.185083|2.661053|2.036965|1.810316|1.625752|1.608115|1.759698|1.999199|3.961063|11.811905|73.516695|
|1.694197|1.864980|1.731006|2.110288|2.391890|2.374793|2.593917|2.921920|2.966425|2.653410|3.192060|0.084488|4.211227|5.351605|8.604908|8.640487|5.368434|4.211558|3.224866|5.335636|2.692415|0.067975|2.704480|0.073288|2.272320|3.706779|2.958124|2.401812|1.919090|1.705685|1.545998|1.543034|1.694880|1.910593|3.813195|8.070446|24.162927|36.858105|
|1.919773|2.145432|1.973552|2.488578|2.891786|2.873398|3.168210|3.618350|3.673856|3.239812|3.849216|0.100130|5.225184|7.811453|14.177465|8.618082|5.427984|4.693569|3.449569|5.452644|2.947819|0.073134|3.091036|0.083743|2.560246|4.192323|3.255535|2.601506|2.091737|1.836763|1.654691|1.654417|1.832636|2.087965|4.224027|7.487925|14.926848|13.447291|73.516695|
|17.543918|8.769581|6.909871|5.485548|4.032771|3.350386|2.762299|2.619055|2.903029|3.608251|2.567243|0.075876|2.182374|2.140197|1.869908|1.702697|1.716173|1.925940|1.894232|3.043703|2.102991|0.054500|2.414359|0.063881|2.748517|5.529551|3.487026|2.219705|2.726451|2.512441|2.519317|2.751343|3.045472|3.031547|5.592651|2.765300|2.742936|1.574775|3.136413|0.500000|
|17.531497|8.743645|5.480420|6.915220|4.586422|3.612336|2.919571|2.781428|3.154111|4.085343|2.765133|0.083149|2.380473|2.391303|2.080191|1.863248|1.850176|2.066218|1.985533|3.169944|2.160242|0.055033|2.481235|0.064874|2.731145|5.303117|3.471231|2.269256|2.647195|2.364194|2.327053|2.553623|2.926878|2.998799|5.880742|2.949036|3.000573|1.746237|3.516456|0.301485|0.500000|
|17.520680|8.765504|6.818675|6.833265|4.499470|3.825322|3.009632|2.733160|2.942431|3.691545|2.511674|0.072706|2.178037|2.198335|1.924712|1.726015|1.708851|1.897797|1.826406|2.926293|1.990095|0.051545|2.303813|0.061952|2.515262|4.995471|3.128283|2.040972|2.352192|2.157296|2.116923|2.255861|2.484454|2.549167|4.821391|2.735422|2.798483|1.631073|3.280358|0.301728|0.301514|0.500000|
|8.919076|17.512814|8.944793|8.888747|6.875156|4.833219|3.872781|3.804891|4.584962|6.484872|3.851022|0.116228|3.026986|2.894726|2.408763|2.154928|2.194665|2.560701|2.503541|3.890048|2.867236|0.072159|3.501781|0.090194|4.134903|8.645008|4.946477|3.019340|3.730828|3.201104|3.011430|3.217415|3.761870|4.147326|8.099869|3.448761|3.368696|1.918681|3.913857|0.213249|0.212748|0.173503|0.500000|
|6.797706|8.773205|17.508156|6.786996|5.492163|5.192660|3.954686|3.389592|3.457578|4.202691|2.812361|0.077802|2.366977|2.338869|2.013628|1.808690|1.812143|2.047631|1.990976|3.157696|2.225847|0.058526|2.675577|0.074534|2.958015|6.232341|3.487523|2.215563|2.552376|2.373083|2.262444|2.302683|2.466311|2.611296|4.784306|2.890159|2.899117|1.667935|3.374901|0.168548|0.139052|0.200746|0.173790|0.500000|
|5.485776|8.755997|17.586254|6.754053|6.798755|6.156152|4.862115|4.321602|4.513361|5.499368|3.560954|0.097140|2.832979|2.703314|2.266041|2.038141|2.078823|2.417405|2.380930|3.709546|2.757822|0.072187|3.473283|0.097052|4.011129|9.133754|4.470592|2.727332|3.207470|2.929716|2.697353|2.685142|2.894296|3.186587|5.785955|3.286032|3.202505|1.815101|3.696637|0.141409|0.122476|0.139112|0.214671|0.300751|0.500000|
|6.957665|8.795404|17.545438|5.453553|4.651794|4.102957|3.391067|3.138432|3.356180|4.041432|2.864969|0.081160|2.356376|2.256846|1.942526|1.774030|1.811549|2.069983|2.065302|3.286231|2.366262|0.062368|2.820781|0.076952|3.314397|7.235329|3.968782|2.431835|3.029061|2.849698|2.760103|2.830428|3.008131|3.124855|5.520429|2.911444|2.827061|1.602977|3.207696|0.209467|0.141571|0.170642|0.213391|0.301511|0.302190|0.500000|
|6.893521|8.838787|6.841367|17.523974|8.916447|7.274745|4.761421|3.978263|4.179708|5.608393|3.227702|0.090281|2.777722|2.897437|2.453677|2.120474|2.061331|2.312283|2.150882|3.367879|2.323772|0.059374|2.807090|0.076674|2.919334|5.762793|3.458443|2.285814|2.454954|2.191156|2.059835|2.132041|2.373701|2.579754|5.052601|3.215515|3.391123|2.004716|4.179430|0.140560|0.170179|0.204265|0.174237|0.203454|0.167244|0.140306|0.500000|
|7.133843|8.853996|5.483158|17.514879|8.937280|5.814506|4.279931|3.992120|4.669988|6.942529|3.714088|0.109875|3.155939|3.296366|2.742165|2.347863|2.283100|2.584959|2.381999|3.698745|2.561108|0.063847|3.076291|0.080611|3.208846|6.131965|3.879496|2.580849|2.765821|2.389315|2.240811|2.371125|2.739935|3.022344|6.240728|3.524728|3.710513|2.195311|4.612285|0.143956|0.215605|0.174932|0.212701|0.140277|0.138609|0.123178|0.304090|0.500000|
|3.919628|5.094163|5.303220|6.961105|8.923322|17.704691|8.918683|5.649367|4.938789|5.660627|3.540636|0.091524|3.079584|3.232870|2.706103|2.316552|2.244216|2.529217|2.325671|3.605389|2.509884|0.065049|3.128741|0.090577|3.088813|6.111460|3.503315|2.339423|2.377306|2.143666|1.962554|1.959566|2.132833|2.370614|4.550695|3.469483|3.679154|2.165172|4.579589|0.092903|0.098725|0.111725|0.121106|0.158697|0.162795|0.113744|0.222027|0.148627|0.500000|
|2.738862|3.406201|3.575102|4.081168|5.636261|8.911775|17.711488|8.944476|5.641012|4.978493|4.078075|0.096650|3.699161|3.854566|3.207109|2.744818|2.666351|3.023703|2.734492|4.184350|2.913614|0.076667|3.706228|0.116313|3.343761|6.345169|3.693765|2.539251|2.385734|2.158834|1.924135|1.868654|2.008800|2.279850|4.332609|4.070230|4.293151|2.481071|5.298264|0.068672|0.071467|0.075270|0.090215|0.099356|0.116045|0.084362|0.113190|0.098754|0.215572|0.500000|
|2.494115|3.089681|3.083748|3.540394|4.926912|5.646730|8.951824|17.706679|8.875588|5.655206|6.923018|0.140041|6.339806|5.933191|4.499098|3.846362|3.900176|4.808216|4.171301|5.977634|4.433523|0.113041|6.153510|0.212414|4.612783|7.942629|4.880409|3.489425|2.919518|2.558742|2.193937|2.098854|2.282520|2.700850|5.209769|5.647178|5.582180|3.066951|6.666169|0.063743|0.066913|0.065857|0.088203|0.080433|0.099853|0.075756|0.090564|0.090801|0.124373|0.216280|0.500000|
|4.429602|6.051367|4.650845|7.048181|8.922625|5.670916|4.977128|5.664299|8.962748|17.693846|7.073514|0.234589|4.968763|4.690200|3.548527|3.032766|3.078145|3.779776|3.484535|5.124290|3.930180|0.092277|5.140645|0.123581|5.397601|9.772684|6.157973|3.982506|4.081742|3.234997|2.853128|2.962344|3.572325|4.414538|10.019514|4.592980|4.523686|2.573039|5.482970|0.107422|0.125709|0.104803|0.205425|0.108932|0.137709|0.111234|0.141797|0.201921|0.124374|0.107925|0.124285|0.500000|
|2.584510|3.064076|2.747072|3.751399|4.865807|4.633132|5.211473|6.654259|7.500280|6.050217|6.970384|0.169778|8.827160|17.804698|8.938140|5.636825|4.869983|5.581544|4.088057|5.907706|3.828942|0.090619|4.577737|0.121167|3.670733|6.033850|4.367448|3.331195|2.723389|2.307680|2.037101|2.039070|2.308054|2.723103|5.695332|6.469810|7.763367|4.677462|12.353244|0.064482|0.073409|0.067671|0.088379|0.071758|0.082215|0.067633|0.093863|0.107685|0.105622|0.122011|0.170748|0.148343|0.500000|
|2.048617|2.330485|2.240346|2.283008|2.548386|2.339941|2.474994|2.948589|3.420856|3.082861|4.483785|0.132241|4.002162|3.122202|2.792218|2.923549|3.577041|4.481228|6.372628|10.970657|8.719146|0.225540|5.719033|0.128599|5.958640|7.929178|12.351143|17.623457|6.824431|5.636476|4.202605|3.739205|4.025214|5.214933|8.712806|6.135428|4.376146|2.207559|4.158200|0.056295|0.056924|0.051594|0.073360|0.055689|0.067288|0.061327|0.056511|0.062924|0.057708|0.062522|0.083009|0.090758|0.078717|0.500000|
|2.317987|2.661334|2.457378|2.661892|2.996330|2.655624|2.772263|3.372653|4.200324|3.815766|6.005428|0.202906|5.213150|3.925535|3.385070|3.452526|4.190525|5.554871|7.089224|10.548318|8.672637|0.174661|6.539544|0.134127|6.431880|8.351675|12.310267|17.542304|6.637739|4.749531|3.762159|3.653811|4.328674|6.051118|12.283946|6.722556|5.006544|2.551542|4.915996|0.062642|0.065553|0.057709|0.085233|0.060628|0.073248|0.066062|0.064554|0.074971|0.064366|0.068271|0.092201|0.117497|0.098023|0.301368|0.500000|
|2.236903|2.542391|2.588115|2.320171|2.500384|2.309470|2.364356|2.647802|2.954573|2.844515|3.306213|0.094916|2.757621|2.325955|2.061099|2.057631|2.324002|2.763114|3.292314|5.513060|4.337698|0.126529|4.168292|0.105523|5.647268|9.508089|9.841639|5.364649|9.003347|17.729258|8.889387|5.655753|4.965262|5.668810|7.588341|3.939817|3.200677|1.685021|3.213151|0.063887|0.060060|0.055985|0.080544|0.063159|0.078194|0.074508|0.057819|0.061788|0.058278|0.060327|0.072206|0.082639|0.062390|0.158119|0.122003|0.500000|
|2.173578|2.348624|2.376321|2.081785|2.131291|1.953500|1.935086|2.084227|2.307130|2.334372|2.472632|0.072683|2.132217|1.880160|1.697044|1.684294|1.849925|2.114094|2.391720|4.090213|2.867419|0.080488|2.819293|0.072468|3.535106|6.365011|5.670712|3.458726|5.634618|8.907207|17.734784|8.905284|5.637739|4.945136|6.506777|3.164933|2.682553|1.435138|2.714178|0.064119|0.058643|0.054356|0.073792|0.058513|0.068656|0.070868|0.052503|0.056109|0.050518|0.049790|0.055977|0.069058|0.051295|0.100975|0.088373|0.213914|0.500000|
|2.447652|2.539432|2.452293|2.210228|2.176411|1.939429|1.868142|1.989410|2.249756|2.372627|2.381085|0.072527|2.063584|1.859176|1.679135|1.646974|1.777037|2.009836|2.196133|3.723369|2.538543|0.068075|2.542851|0.064171|3.114096|5.614288|4.923651|3.096121|4.949577|5.658080|8.917789|17.719326|8.946122|5.656438|7.488075|3.013207|2.637518|1.430542|2.712692|0.073618|0.067648|0.060078|0.081055|0.060119|0.068153|0.073639|0.055321|0.061013|0.050378|0.047596|0.052415|0.072678|0.051348|0.086831|0.085132|0.124081|0.214248|0.500000|
|2.993810|3.109750|2.789472|2.720196|2.641596|2.255782|2.135859|2.300770|2.718346|2.971420|2.905440|0.093485|2.477886|2.238226|1.990181|1.922212|2.058848|2.355856|2.511419|4.152334|2.872418|0.073274|2.933407|0.071462|3.574124|6.282294|5.680134|3.602220|5.634354|4.961908|5.637709|8.897493|17.688976|8.922152|12.770468|3.417717|3.043523|1.664069|3.195243|0.088099|0.086214|0.071085|0.103888|0.067259|0.076512|0.081240|0.066070|0.077596|0.057674|0.053256|0.059421|0.096428|0.062269|0.095335|0.106316|0.107695|0.123943|0.215585|0.500000|
|3.325593|3.653501|3.080758|3.383470|3.389289|2.766702|2.617474|2.912987|3.680440|4.119448|4.086162|0.144936|3.369494|3.002617|2.583429|2.444721|2.616354|3.086158|3.193681|5.061500|3.631138|0.087023|3.813694|0.088397|4.522690|7.509966|7.068712|4.619891|6.045530|4.435187|4.168470|4.992151|7.803186|10.006296|35.751686|4.197231|3.770093|2.066881|4.055731|0.091630|0.098608|0.077984|0.126697|0.073610|0.086008|0.084770|0.078987|0.099852|0.068523|0.063498|0.073814|0.146100|0.083668|0.111846|0.149853|0.101209|0.093980|0.117067|0.231664|0.500000|
|1.632382|1.826817|1.741759|1.931135|2.203783|2.136563|2.370415|2.847467|3.030251|2.581418|3.857332|0.101727|4.933828|4.138385|4.470798|6.108941|10.163116|7.734972|8.038228|19.002442|4.960141|0.128420|3.896172|0.101540|3.108998|4.672185|4.360418|4.104591|2.666340|2.371837|2.058489|1.973627|2.131710|2.483169|4.752755|35.373684|8.889400|3.726866|6.361018|0.043486|0.045951|0.042578|0.054366|0.045235|0.051848|0.046090|0.049475|0.054192|0.053164|0.062072|0.086437|0.071605|0.093408|0.110635|0.116567|0.066976|0.052885|0.049648|0.055790|0.067920|0.500000|
|1.671981|1.819011|1.673190|2.049998|2.278578|2.226805|2.376734|2.643504|2.741713|2.520306|2.951178|0.080405|3.761001|4.642500|6.684952|6.697718|4.651128|3.760647|2.970717|4.974929|2.509615|0.063201|2.502693|0.066889|2.149069|3.514346|2.836497|2.301748|1.865543|1.657531|1.514519|1.524424|1.680970|1.881528|3.775621|7.264601|16.554104|17.592560|16.568628|0.043212|0.048281|0.044671|0.052064|0.044768|0.048295|0.043204|0.054064|0.059971|0.056744|0.062756|0.075476|0.069145|0.116325|0.059073|0.068853|0.045175|0.039026|0.039411|0.046215|0.057464|0.095229|0.500000|
|1.594437|1.747526|1.638487|1.974335|2.226755|2.251319|2.468544|2.722070|2.688308|2.417156|2.820467|0.074010|3.580629|4.415585|6.323385|6.320332|4.407240|3.574442|2.843916|4.762658|2.422395|0.062257|2.447423|0.067497|2.077435|3.428397|2.691537|2.158500|1.757757|1.580112|1.438668|1.431443|1.558796|1.742274|3.433522|6.961446|16.606671|17.671550|16.568396|0.041229|0.045423|0.042970|0.049508|0.044205|0.047701|0.042184|0.052733|0.056615|0.057744|0.066865|0.079995|0.064489|0.111774|0.055593|0.062795|0.043578|0.037326|0.037026|0.042503|0.051792|0.091202|0.297057|0.500000|
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