Version2.2
2021-02-09T00:47:05Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
20-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCOc1ccccc1Oc2coc-3c(c(=O)ccc3c2O)C[NH+]4CCOCC4 C05574432
RHF
6-31G(d)
(6D,7F)
CCOc1ccccc1Oc2coc-3c(c(=O)ccc3c2O)C[NH+]4CCOCC4
C01[X(C22H34N1O6)]
183
C1
503
CCOc1ccccc1Oc1coc2-c(c1O)ccc(=O)c2C[NH+]1CCOCC1
CCOc1ccccc1Oc1coc2-c(c1O)ccc(=O)c2C[NH+]1CCOCC1
CCOC1CCCCC1OC2=COC3C(C[NH+]4CCOCC4)C(=O)CCC3=C2O
InChIKey=DQWYDVLSJAONDX-UHFFFAOYSA-O
InChI=1S/C22H33NO6/c1-2-27-18-5-3-4-6-19(18)29-20-14-28-22-15(21(20)25)7-8-17(24)16(22)13-23-9-11-26-12-10-23/h14,16,18-19,22,25H,2-13H2,1H3/p+1
InChI=1/C22H33NO6/c1-2-27-18-5-3-4-6-19(18)29-20-14-28-22-15(21(20)25)7-8-17(24)16(22)13-23-9-11-26-12-10-23/h14,16,18-19,22,25H,2-13H2,1H3/p+1/fC22H34NO6/h23H/q+1
CCOc1ccccc1Oc2coc-3c(c(=O)ccc3c2O)C[NH+]4CCOCC4
C01[X(C22H34N1O6)]
183
C01
503
CCOc1ccccc1Oc1coc2-c(c1O)ccc(=O)c2C[NH+]1CCOCC1
CCO[C@H]1CCCC[C@H]1OC1=CO[C@@H]2C(=C1O)CCC(=O)[C@H]2C[NH]1CCOCC1
CCO[C@H]1CCCC[C@H]1OC2=CO[C@H]3[C@H](C[NH]4CCOCC4)C(=O)CCC3=C2O
InChIKey=HLHGCLNBXFMEIY-ITBLURSFSA-N
InChI=1S/C22H34NO6/c1-2-27-18-5-3-4-6-19(18)29-20-14-28-22-15(21(20)25)7-8-17(24)16(22)13-23-9-11-26-12-10-23/h14,16,18-19,22-23,25H,2-13H2,1H3/t16-,18+,19-,22-/m1/s1
InChI=1/C22H34NO6/c1-2-27-18-5-3-4-6-19(18)29-20-14-28-22-15(21(20)25)7-8-17(24)16(22)13-23-9-11-26-12-10-23/h14,16,18-19,22-23,25H,2-13H2,1H3/t16-,18+,19-,22-/m1/s1
2938.6567109309
-1356.2712456
1-A
19049.0102
110
393
503
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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10.85127
-12.4653 -2.8253 -1.5649
12.8770
|XX|YY|ZZ|XY|XZ|YZ|
-51.1149 -163.2357 -160.1386 6.7810 0.7569 2.8175
|XX|YY|ZZ|XY|XZ|YZ|
73.7148 -38.4060 -35.3089 6.7810 0.7569 2.8175
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-285.4606 8.2680 7.7204 18.9362 -67.4555 -75.2993 -66.2082 -9.4020 -0.8679 -14.4530
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-16476.5147 -3242.7629 -793.4557 455.2602 294.9404 12.5470 30.6092 -34.5027 -15.8887 -3995.7769 -3236.2973 -661.2194 119.8533 13.1843 73.6359
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408.23861
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|
10.9844 14.5883 26.9984 37.0494 40.4755 46.6978 59.0455 68.1588 76.2055 103.6156 112.3132 119.6928 137.1418 161.1388 181.5133 197.9960 215.2819 237.5292 255.0610 258.9045 265.3121 279.7290 297.4281 316.4223 322.2073 334.7680 348.3184 388.2298 390.8816 398.2022 404.5516 448.0784 459.5198 479.4720 496.6897 501.8703 508.4826 519.6555 524.6611 530.6162 552.7356 561.0626 585.7920 612.6316 654.5386 662.5596 682.4384 714.7284 745.1906 779.3468 814.7013 838.4041 858.8205 876.6913 884.8501 887.0748 891.0833 917.3161 919.9752 927.1757 940.0951 958.6244 975.7283 981.9495 991.5808 998.4393 1019.0221 1048.3230 1054.9605 1067.2359 1080.9666 1091.6659 1101.7707 1106.4781 1120.1286 1150.0412 1152.9269 1162.7739 1164.0030 1167.8848 1173.8960 1192.4511 1203.8893 1215.5186 1216.5282 1241.4756 1259.7080 1269.8958 1281.4045 1285.0234 1292.7777 1299.8723 1303.4706 1315.1993 1331.0947 1344.6602 1361.8010 1370.4535 1375.6106 1386.9863 1388.2994 1394.2041 1402.0976 1414.4881 1426.3829 1430.5331 1458.8324 1463.0960 1467.5172 1469.9833 1474.9546 1477.0058 1484.1237 1499.1194 1505.0474 1505.7090 1518.8007 1526.0999 1527.1344 1529.3401 1532.7226 1541.5920 1543.3478 1550.2701 1560.4703 1567.0985 1574.7792 1578.0921 1586.5492 1596.1956 1600.3605 1611.6663 1625.5538 1629.0464 1634.3826 1636.7783 1637.3299 1637.8426 1639.6929 1643.2248 1644.4995 1652.1033 1657.0820 1657.7117 1664.1037 1683.9759 1894.1370 1953.1512 1970.9395 3116.9821 3177.1891 3183.8662 3185.9293 3194.0622 3198.1957 3204.0394 3206.5603 3206.9463 3215.5467 3220.6008 3223.0946 3226.7850 3230.1678 3232.2750 3250.1536 3259.6169 3265.5404 3271.3778 3278.4596 3279.9908 3282.6989 3283.0181 3290.2546 3301.9868 3314.0895 3324.5320 3326.6310 3337.0205 3348.1293 3349.8255 3452.1760 3602.7836 4023.9212
4.2031 4.8233 4.1162 3.2878 1.7830 4.5662 5.4570 6.0642 4.1287 4.0537 5.3794 3.3176 3.7404 3.9832 3.8423 3.6790 3.1653 3.4303 2.9598 2.0826 2.5662 1.4279 3.2249 2.6786 2.8578 4.0758 4.5948 4.2553 2.5406 2.7376 3.2906 4.0050 3.1565 2.6229 2.8757 4.8011 3.2268 4.5702 3.2665 3.1787 1.2474 2.2322 3.8211 3.6068 2.7341 3.2393 3.4399 2.7912 3.5351 5.8537 4.1185 2.4743 2.2576 2.9988 2.8604 1.1538 1.7588 1.7682 2.3059 2.5714 1.4983 2.0141 3.0251 2.7169 2.3320 1.8732 1.7163 2.1753 2.0355 2.7733 2.6901 2.3563 2.2115 2.4681 1.7737 2.5023 3.0409 1.7426 1.7038 1.6339 2.7468 3.2359 2.7582 2.0891 2.4247 1.7436 2.5647 3.4119 1.9881 2.0485 2.1443 1.5846 2.9358 3.6128 1.1331 1.6644 1.7577 1.5826 1.3165 1.3455 2.2079 1.7093 1.2259 1.2681 1.8908 1.0958 1.1939 1.2832 1.3054 1.2890 1.3597 1.2944 1.3411 1.2753 1.3949 1.4053 1.4294 1.3421 1.4539 1.5694 1.5070 1.5024 1.4061 1.4958 1.3535 1.4776 1.3664 3.1306 1.4151 1.3336 1.4185 1.0993 1.0909 1.0426 1.0986 1.0914 1.0905 1.0933 1.1459 1.0616 1.1024 1.0948 1.1481 1.1062 1.1097 1.0941 7.7426 8.3214 10.9136 1.0833 1.0755 1.0719 1.0650 1.0723 1.0725 1.0814 1.0728 1.0692 1.0372 1.0674 1.0835 1.1008 1.0655 1.0835 1.0905 1.0984 1.1002 1.0604 1.1033 1.0619 1.1033 1.0624 1.1045 1.0969 1.0915 1.0951 1.0972 1.1118 1.1088 1.1097 1.0961 1.0790 1.0661
0.0003 0.0006 0.0018 0.0027 0.0017 0.0059 0.0112 0.0166 0.0141 0.0256 0.0400 0.0280 0.0414 0.0609 0.0746 0.0850 0.0864 0.1140 0.1134 0.0822 0.1064 0.0658 0.1681 0.1580 0.1748 0.2691 0.3285 0.3779 0.2287 0.2558 0.3173 0.4738 0.3927 0.3553 0.4180 0.7125 0.4916 0.7271 0.5298 0.5273 0.2245 0.4140 0.7726 0.7976 0.6901 0.8378 0.9439 0.8401 1.1566 2.0948 1.6106 1.0247 0.9811 1.3580 1.3195 0.5349 0.8228 0.8766 1.1498 1.3024 0.7802 1.0905 1.6969 1.5435 1.3509 1.1002 1.0501 1.4085 1.3347 1.8611 1.8520 1.6545 1.5817 1.7803 1.3112 1.9499 2.3815 1.3882 1.3601 1.3130 2.2301 2.7109 2.3553 1.8186 2.1143 1.5834 2.3979 3.2418 1.9233 1.9930 2.1114 1.5775 2.9389 3.6820 1.1828 1.7731 1.9205 1.7512 1.4677 1.5250 2.5073 1.9576 1.4199 1.4949 2.2666 1.3212 1.4971 1.6184 1.6564 1.6411 1.7427 1.6638 1.7405 1.6887 1.8616 1.8771 1.9427 1.8417 1.9978 2.1627 2.0859 2.1036 1.9733 2.1181 1.9419 2.1380 1.9965 4.5934 2.0987 2.0019 2.1404 1.6824 1.6984 1.6303 1.7290 1.7226 1.7225 1.7280 1.8152 1.6890 1.7565 1.7606 1.8574 1.7910 1.8106 1.8279 16.3666 18.7034 24.9785 6.2012 6.3963 6.4019 6.3691 6.4452 6.4636 6.5411 6.4988 6.4786 6.3186 6.5230 6.6315 6.7531 6.5503 6.6693 6.7870 6.8759 6.9123 6.6860 6.9867 6.7311 7.0052 6.7464 7.0451 7.0465 7.0630 7.1309 7.1539 7.2942 7.3235 7.3367 7.6961 8.2522 10.1707
0.0998 0.3670 0.1611 0.1987 0.7568 0.6327 0.5131 1.5198 1.4530 3.3920 9.0042 0.9189 5.5729 1.2811 3.3415 11.1240 1.2507 2.9821 0.3753 0.1904 0.4418 0.9442 2.9143 2.7692 2.1434 2.3372 1.5573 4.7894 3.5243 0.6014 17.4840 6.3628 14.3979 8.1603 1.0029 11.2599 13.0495 10.9335 0.7200 5.0565 89.8834 25.5296 1.6732 6.1066 4.5248 17.6563 1.3804 3.2375 5.9078 3.0988 15.2919 8.7629 3.0881 2.0764 5.9861 0.5034 4.6441 5.9247 6.7764 9.4449 32.2150 0.6235 17.7135 3.2368 11.8146 7.1379 11.0085 19.0586 9.0479 12.6511 67.0716 13.0637 0.7658 33.6066 2.9279 19.7608 18.9479 6.1654 4.0907 20.1712 40.5016 142.4983 7.7147 43.3445 40.5877 40.2407 167.6537 218.4092 46.2414 13.9948 20.2987 13.9983 169.0126 44.8586 14.7478 50.1633 99.0610 63.5713 99.1358 5.5871 19.8416 58.9042 1.0461 56.5406 218.7953 1.1785 13.5900 45.8637 5.6847 12.4704 23.1245 23.2924 14.4449 2.9218 4.0804 5.5822 27.9061 7.9967 40.6027 59.2100 7.6545 33.2193 32.5813 22.0920 68.6105 28.5961 4.8958 263.7241 39.5652 142.9961 8.3062 12.7712 1.1266 4.3933 3.5362 2.9854 9.0539 6.5255 21.3101 0.4995 7.7369 8.7924 24.6814 7.1385 5.3619 3.5134 113.5459 148.1642 217.3130 75.2854 32.3616 26.0797 20.7840 15.9407 9.5569 41.7244 46.9059 12.4415 24.0997 39.8739 55.3538 31.0139 34.7202 4.9253 51.7088 53.5356 32.4340 1.0055 49.5499 7.1299 58.4890 4.9450 46.9479 11.5843 2.9535 16.0363 5.1839 3.7083 3.3948 9.9485 11.8112 193.3321 388.4144
0.1319 0.0471 0.3164 0.7821 0.0758 0.5585 0.7250 0.0973 0.1935 0.1066 0.0446 0.2906 0.2345 1.7503 0.8541 0.4829 0.2508 0.8762 0.2694 0.1422 0.4017 0.2911 2.4463 0.3640 0.5329 0.6672 0.9364 0.8778 0.5672 0.4416 0.9395 1.2569 1.2574 2.3031 0.3710 3.5373 1.0352 2.2617 3.0071 2.7477 1.8279 1.4227 2.9652 0.4514 1.9554 4.9288 1.7714 3.8647 1.7531 2.5740 5.1239 3.8722 13.2881 1.4547 14.0794 1.9184 9.4626 5.4267 1.0372 4.0821 3.7211 2.0849 2.5844 4.0368 0.9612 6.0377 1.3170 2.7204 2.9750 5.5641 2.1178 4.6844 7.0623 9.3027 8.8482 3.4694 3.7384 3.4881 1.0654 1.1236 8.3367 8.2393 9.2690 7.3538 12.0195 6.5512 5.2182 2.9838 4.7541 4.4188 2.3742 1.1839 5.4684 5.7196 5.0710 4.6245 0.6941 2.1335 15.2110 3.7976 1.2009 3.9074 19.8579 0.8039 4.5932 17.8258 19.3451 4.6425 4.3542 15.8901 14.2748 0.9022 1.3814 1.5532 2.5160 2.9053 5.7725 5.2887 3.3724 18.7510 4.7970 3.9497 2.0661 6.7101 2.4471 2.6603 3.8917 15.1566 1.9737 7.3742 5.0033 10.4350 6.4299 19.5485 19.2252 19.5104 8.3416 9.0352 16.4197 14.7335 5.5571 3.4329 4.0559 1.6764 5.3723 5.8886 130.7007 81.0220 8.6112 79.0625 131.3572 48.1375 25.9643 52.5085 9.2501 41.9680 107.3814 54.3722 130.7952 79.0438 129.7399 33.4279 80.6342 30.9830 151.2785 127.1917 84.8037 13.2015 26.9120 11.5506 87.7348 116.5185 42.3555 130.4515 65.4192 77.9140 168.1482 26.8746 28.7786 44.4629 61.9915 27.2121 98.1959
0.7492 0.6860 0.7136 0.7454 0.7339 0.7397 0.7487 0.7367 0.7066 0.3171 0.6177 0.4216 0.5109 0.2595 0.3264 0.1893 0.3899 0.3968 0.7469 0.4393 0.4135 0.6148 0.1809 0.1487 0.4837 0.6940 0.5515 0.7498 0.2710 0.6164 0.6256 0.7043 0.3709 0.0629 0.7285 0.4957 0.4997 0.2062 0.6405 0.7170 0.7224 0.6550 0.7439 0.4840 0.1140 0.0817 0.2312 0.1437 0.4633 0.5612 0.5366 0.6437 0.1037 0.6094 0.0870 0.0806 0.0406 0.4346 0.7498 0.1492 0.7425 0.5089 0.5780 0.6717 0.3288 0.3198 0.7491 0.5241 0.7382 0.4939 0.3072 0.6178 0.6786 0.7033 0.7276 0.7048 0.4641 0.7493 0.7485 0.7067 0.3055 0.6751 0.7488 0.3598 0.1845 0.6774 0.4054 0.7475 0.7283 0.2734 0.7163 0.7468 0.7264 0.6005 0.7111 0.7458 0.1850 0.6789 0.5401 0.6224 0.6410 0.7357 0.7476 0.6928 0.3714 0.7364 0.7497 0.7169 0.5146 0.6989 0.4060 0.4563 0.3038 0.6367 0.7237 0.5227 0.6864 0.5281 0.4174 0.4034 0.4641 0.4675 0.2903 0.4051 0.6355 0.7467 0.5220 0.5701 0.7135 0.4403 0.4890 0.7457 0.7439 0.7421 0.7469 0.7491 0.7117 0.7269 0.7267 0.7270 0.5854 0.6250 0.6607 0.7364 0.5554 0.7486 0.1303 0.3887 0.5456 0.2670 0.2082 0.3262 0.0837 0.7261 0.7466 0.2465 0.1583 0.1219 0.0301 0.4788 0.1661 0.6365 0.2648 0.2925 0.1851 0.3671 0.4324 0.2646 0.7499 0.7192 0.6448 0.0351 0.7486 0.3870 0.3790 0.7481 0.1880 0.7480 0.5985 0.7049 0.2565 0.1923 0.2699
0.8566 0.8137 0.8328 0.8541 0.8465 0.8504 0.8563 0.8484 0.8281 0.4816 0.7637 0.5931 0.6762 0.4121 0.4921 0.3184 0.5610 0.5681 0.8551 0.6104 0.5850 0.7615 0.3064 0.2589 0.6520 0.8194 0.7109 0.8570 0.4265 0.7627 0.7697 0.8265 0.5411 0.1183 0.8429 0.6628 0.6664 0.3419 0.7809 0.8352 0.8388 0.7916 0.8531 0.6523 0.2046 0.1511 0.3755 0.2512 0.6332 0.7189 0.6984 0.7833 0.1878 0.7573 0.1601 0.1492 0.0780 0.6059 0.8570 0.2597 0.8522 0.6745 0.7325 0.8036 0.4949 0.4846 0.8566 0.6877 0.8494 0.6612 0.4700 0.7638 0.8086 0.8258 0.8423 0.8268 0.6340 0.8567 0.8562 0.8282 0.4680 0.8061 0.8563 0.5292 0.3115 0.8077 0.5769 0.8555 0.8428 0.4294 0.8347 0.8551 0.8415 0.7504 0.8311 0.8544 0.3123 0.8088 0.7014 0.7673 0.7812 0.8477 0.8556 0.8185 0.5416 0.8482 0.8570 0.8351 0.6795 0.8228 0.5776 0.6267 0.4660 0.7780 0.8397 0.6866 0.8140 0.6912 0.5890 0.5749 0.6340 0.6371 0.4500 0.5766 0.7771 0.8550 0.6859 0.7262 0.8328 0.6114 0.6568 0.8543 0.8532 0.8519 0.8551 0.8565 0.8316 0.8419 0.8418 0.8419 0.7385 0.7692 0.7957 0.8482 0.7142 0.8562 0.2305 0.5598 0.7060 0.4214 0.3446 0.4919 0.1544 0.8413 0.8549 0.3955 0.2734 0.2173 0.0585 0.6476 0.2848 0.7779 0.4187 0.4526 0.3123 0.5371 0.6037 0.4185 0.8571 0.8367 0.7840 0.0678 0.8562 0.5581 0.5496 0.8559 0.3165 0.8558 0.7489 0.8269 0.4082 0.3226 0.4251
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 8 6 6 6 6 6 6 8 6 6 8 6 6 6 8 6 6 6 6 8 6 7 1 6 6 8 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 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 15.99491 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
5076.3323 29416.7444 32835.7028
1.00000 -0.00051 0.00177 0.00050 0.99999 0.00394 -0.00178 -0.00394 0.99999
1
0.01706 0.00294 0.00264
0.35552 0.06135 0.05496
15.80 20.99 38.84 53.31 58.24 67.19 84.95 98.07 109.64 149.08 161.59 172.21 197.32 231.84 261.16 284.87 309.74 341.75 366.98 372.51 381.73 402.47 427.93 455.26 463.58 481.66 501.15 558.58 562.39 572.92 582.06 644.68 661.15 689.85 714.63 722.08 731.59 747.67 754.87 763.44 795.26 807.24 842.82 881.44 941.74 953.28 981.88 1028.33 1072.16 1121.31 1172.17 1206.28 1235.65 1261.36 1273.10 1276.30 1282.07 1319.81 1323.64 1334.00 1352.59 1379.25 1403.86 1412.81 1426.66 1436.53 1466.15 1508.30 1517.85 1535.51 1555.27 1570.66 1585.20 1591.98 1611.62 1654.65 1658.80 1672.97 1674.74 1680.33 1688.97 1715.67 1732.13 1748.86 1750.31 1786.21 1812.44 1827.10 1843.66 1848.86 1860.02 1870.23 1875.40 1892.28 1915.15 1934.67 1959.33 1971.78 1979.20 1995.56 1997.45 2005.95 2017.31 2035.13 2052.25 2058.22 2098.93 2105.07 2111.43 2114.98 2122.13 2125.08 2135.32 2156.90 2165.43 2166.38 2185.22 2195.72 2197.21 2200.38 2205.25 2218.01 2220.53 2230.49 2245.17 2254.71 2265.76 2270.52 2282.69 2296.57 2302.56 2318.83 2338.81 2343.83 2351.51 2354.96 2355.75 2356.49 2359.15 2364.23 2366.07 2377.01 2384.17 2385.08 2394.27 2422.87 2725.24 2810.15 2835.74 4484.64 4571.27 4580.87 4583.84 4595.54 4601.49 4609.90 4613.53 4614.08 4626.45 4633.73 4637.31 4642.62 4647.49 4650.52 4676.25 4689.86 4698.38 4706.78 4716.97 4719.18 4723.07 4723.53 4733.94 4750.82 4768.24 4783.26 4786.28 4801.23 4817.21 4819.65 4966.91 5183.60 5789.53
0.596722
0.622948
0.623892
0.536305
-1355.674523
-1355.648298
-1355.647354
-1355.734940
2.937649D-04
MUNgauss
RevisionA2.1
retrievium
09-Feb-2021
DUDE CCOc1ccccc1Oc2coc-3c(c(=O)ccc3c2O)C[NH+]4CCOCC4 C05574432
RHF
6-31G(d)
(6D,10F)
C1
408.238613
|X|Y|Z|
126.025135 50.252185 25.323499
54.330697
24
|36.858105|
|12.568896|36.858105|
|8.044041|13.558952|73.516695|
|5.181264|7.988956|24.190377|36.858105|
|4.287571|6.049815|13.903675|12.431017|36.858105|
|3.924320|4.871005|11.345187|7.514574|12.440018|36.858105|
|3.393241|3.999454|9.620906|6.431460|7.538205|12.442621|36.858105|
|3.781290|4.430003|11.665909|7.539141|6.459456|7.520537|12.421992|36.858105|
|4.082188|5.236686|14.365334|12.478741|7.625975|6.484687|7.586446|12.485030|36.858105|
|4.152397|5.019089|12.621889|8.078709|5.124357|4.494426|5.036303|7.790946|13.399407|73.516695|
|3.298331|3.734373|8.464150|5.233005|3.895861|3.604690|4.216878|6.132151|7.858771|25.222224|36.858105|
|2.734341|3.083766|6.775622|4.358792|3.549300|3.360275|4.082077|5.515040|6.424823|14.092225|14.440121|36.858105|
|2.350884|2.566898|5.401735|3.328759|2.830119|2.733016|3.248237|4.092246|4.410255|9.335523|8.133496|13.926591|73.516695|
|2.297523|2.456137|5.016067|2.982033|2.511085|2.399716|2.740962|3.399827|3.713485|8.241810|6.831213|7.954864|24.035610|36.858105|
|2.000288|2.092602|4.208892|2.458381|2.142771|2.099686|2.399059|2.875621|2.972720|6.206639|4.620653|5.288447|14.501692|12.308327|36.858105|
|1.908424|1.956530|3.846444|2.193519|1.915300|1.873125|2.088954|2.469726|2.555023|5.348923|3.760249|3.932037|9.123401|7.429907|12.481510|36.858105|
|1.706875|1.746015|3.389967|1.937070|1.719183|1.683749|1.862013|2.151356|2.216860|4.522253|3.069245|3.236778|7.263520|5.337993|8.033181|15.854691|73.516695|
|2.097728|2.110670|4.124644|2.290781|1.968740|1.922489|2.118876|2.540105|2.633015|5.662724|3.904876|3.770807|8.011917|6.323975|7.388138|12.665593|14.215375|36.858105|
|2.429467|2.468506|4.836143|2.679269|2.230853|2.131456|2.327662|2.855346|3.084529|7.016466|4.943232|4.434612|8.916109|7.422860|6.382408|7.592116|9.611666|12.397702|36.858105|
|2.646199|2.775454|5.662689|3.226314|2.623223|2.494469|2.795261|3.570978|3.944374|9.513718|7.828862|6.817702|13.841996|12.632930|7.528855|6.581759|8.360543|7.563191|12.661511|36.858105|
|3.215539|3.427200|7.268979|4.090761|3.147840|2.955226|3.311178|4.480338|5.178802|14.487085|12.887616|7.896213|12.309684|7.823157|5.217771|4.553974|6.320612|5.193670|7.606567|14.370847|36.858105|
|3.830739|3.906410|8.073463|4.169591|3.151988|2.951788|3.176091|4.229825|4.824511|13.086747|7.948647|5.309628|8.313393|5.158378|3.981628|3.780801|5.461071|4.575198|6.561202|8.154665|14.276815|73.516695|
|1.777732|1.877746|3.742186|2.226842|1.991247|1.949434|2.221578|2.569733|2.657453|5.298694|3.766211|4.524444|11.886301|7.608534|12.442985|7.472374|12.237040|4.859946|4.373498|4.948642|3.895177|5.531527|36.858105|
|1.587761|1.656035|3.263551|1.918344|1.746511|1.732033|1.959768|2.216299|2.239728|4.366288|2.967158|3.415250|8.032974|4.908724|7.463326|6.298099|12.435126|4.239719|3.577234|3.757333|3.087209|4.617584|12.694642|53.358707|
|1.569184|1.623058|3.172932|1.844789|1.671121|1.652301|1.849939|2.097503|2.129025|4.197179|2.831396|3.151377|7.228500|4.695788|7.228891|7.474351|17.665274|4.761314|3.802663|3.773991|3.044612|4.625910|9.485973|25.576654|0.500000|
|1.571372|1.627930|3.228384|1.885073|1.733577|1.752465|2.006478|2.256194|2.209727|4.237212|2.842244|3.255425|7.399020|4.219241|6.086677|5.159084|9.505233|3.839617|3.218107|3.419480|2.916333|4.428954|7.576558|17.308177|0.257375|36.858105|
|1.404936|1.444714|2.828843|1.640569|1.527071|1.548533|1.748527|1.927582|1.882033|3.565067|2.319768|2.583669|5.554083|3.191468|4.218699|4.002574|7.846684|3.174371|2.667291|2.733313|2.387259|3.744350|4.961037|10.488675|0.195794|12.512193|36.858105|
|1.316279|1.362025|2.652136|1.550932|1.455325|1.467386|1.645979|1.790638|1.765405|3.311046|2.133163|2.390543|5.071291|2.880431|3.621888|3.402633|6.719683|2.732119|2.376535|2.447466|2.162267|3.400945|4.509381|9.170653|0.165562|7.948938|13.682536|73.516695|
|1.317894|1.368759|2.652086|1.556290|1.451774|1.445741|1.608929|1.757293|1.764525|3.338966|2.160329|2.420105|5.181137|3.024295|3.794698|3.630844|7.459761|2.841827|2.485007|2.532437|2.205931|3.454244|4.991010|10.476563|0.195620|6.720196|8.217568|24.311625|36.858105|
|1.445770|1.515537|2.958824|1.753304|1.619650|1.599620|1.792426|1.982213|2.015995|3.851991|2.548383|2.928850|6.537879|3.834649|4.935465|4.392706|8.804933|3.262877|2.895700|3.029471|2.586596|3.945554|7.696632|17.290785|0.257239|7.739463|6.731206|14.148829|12.520262|36.858105|
|17.566040|8.851182|12.869108|4.823541|3.819994|3.542789|3.240310|3.782016|4.095445|7.948643|3.595065|2.903224|4.464542|2.496893|2.163588|2.082776|3.283846|2.333538|2.743745|2.962962|3.656779|8.199903|1.891614|2.291215|0.046458|1.662171|1.479998|2.449883|1.381636|1.518909|0.500000|
|17.575468|8.859242|12.876500|4.796705|4.239283|4.173007|3.566707|3.871056|3.907929|6.805201|3.097187|2.616477|4.020477|2.186194|1.931716|1.837439|2.929618|2.009782|2.282387|2.488501|2.989384|6.195116|1.722063|2.109994|0.042453|1.550777|1.391111|2.312023|1.293152|1.411241|0.301014|0.500000|
|17.560088|8.864814|10.222520|4.224506|3.679215|3.345517|2.892530|3.131565|3.387574|6.134079|2.841365|2.407222|3.746080|2.080403|1.828959|1.763432|2.830798|1.934661|2.224932|2.374630|2.809501|5.875061|1.639956|2.007613|0.040637|1.454663|1.310933|2.193359|1.238829|1.352561|0.300721|0.300648|0.500000|
|8.840587|17.506833|16.558016|7.230156|5.289214|4.104232|3.524681|3.955953|4.957358|8.985292|3.804460|3.122797|4.638262|2.534293|2.131737|2.002530|3.178743|2.162118|2.570845|2.876339|3.542809|7.194906|1.915434|2.284606|0.045830|1.630140|1.445148|2.431018|1.385029|1.540417|0.211783|0.173253|0.212310|0.500000|
|8.871545|17.539727|16.469413|7.095742|6.569282|5.163612|3.941827|4.043667|4.616851|7.403077|3.221844|2.768424|4.139625|2.208609|1.907005|1.780305|2.852362|1.896006|2.178657|2.434120|2.922584|5.721220|1.738167|2.102866|0.041938|1.523161|1.360858|2.294151|1.294866|1.427149|0.173509|0.212169|0.213481|0.301693|0.500000|
|3.507769|4.703865|10.112481|8.886067|17.501995|8.818922|6.776285|5.682796|6.918031|8.413564|3.779914|3.602780|5.111739|2.516498|2.144227|1.898732|3.045325|1.921580|2.166650|2.558762|3.009014|5.195646|2.027160|2.412039|0.046810|1.749896|1.540111|2.630074|1.480448|1.658908|0.089269|0.095225|0.086335|0.122973|0.139454|0.500000|
|3.351514|4.019561|8.509388|5.487924|8.837090|17.552671|8.823199|5.486743|4.871124|6.433796|3.039158|2.914970|4.332392|2.149974|1.910870|1.712523|2.764730|1.743831|1.909409|2.203157|2.545665|4.496194|1.800583|2.200783|0.042796|1.640255|1.463027|2.480840|1.372419|1.508684|0.083872|0.099307|0.082250|0.096777|0.122556|0.214417|0.500000|
|2.938078|3.478792|7.950017|5.620566|6.758343|8.843258|17.490363|8.830324|6.817414|8.224361|4.060938|4.172288|5.917742|2.749702|2.408422|2.071064|3.301865|2.062058|2.251899|2.714942|3.143015|5.209112|2.279504|2.728776|0.052094|2.045576|1.779461|3.005848|1.655204|1.853111|0.078408|0.083935|0.071249|0.088431|0.096264|0.198431|0.215692|0.500000|
|3.205196|3.608215|8.739858|5.493959|4.843577|5.484543|8.803923|17.558777|8.829346|12.429316|6.592789|6.524685|8.586527|3.812095|3.253113|2.713384|4.168274|2.743208|3.027514|3.874845|4.729494|7.479878|2.894582|3.373673|0.064429|2.557872|2.148728|3.519444|1.927477|2.189204|0.091113|0.090715|0.075522|0.092521|0.091843|0.127137|0.123174|0.214486|0.500000|
|2.612847|2.998210|6.609564|4.463979|3.814814|3.631213|4.561705|5.862707|6.707127|12.085155|8.932704|17.815453|16.660933|5.791330|4.367962|3.329485|5.058733|3.145384|3.557200|4.938342|5.554020|7.498565|4.059972|4.315230|0.080063|3.069521|2.472815|4.135480|2.339072|2.811109|0.075259|0.070155|0.064158|0.083508|0.076523|0.111488|0.088277|0.137207|0.196296|0.500000|
|1.956034|1.949591|3.742073|2.065803|1.793596|1.749072|1.901416|2.237349|2.319747|4.898869|3.248281|3.128076|6.439203|4.783032|5.478406|9.024465|13.520646|17.609438|8.703766|5.499395|4.161844|6.909549|4.098645|5.158720|0.121603|3.425113|2.972013|4.600520|2.716489|3.030062|0.060319|0.052024|0.050701|0.055652|0.048919|0.048632|0.044389|0.051418|0.066197|0.074512|0.500000|
|2.300036|2.357727|4.531300|2.540165|2.128286|2.004437|2.158533|2.595186|2.862610|6.403406|4.375414|4.015735|8.010223|6.580269|5.594484|6.738490|9.375885|8.866151|17.479883|8.921894|6.135890|9.690609|4.199911|4.681246|0.102443|2.991242|2.522840|4.085221|2.454529|2.872645|0.071477|0.059487|0.059301|0.069318|0.058198|0.057934|0.050235|0.058565|0.075419|0.091757|0.215790|0.500000|
|4.650700|4.830639|10.413436|5.113196|3.663095|3.382508|3.580092|4.898175|5.792053|16.623457|8.080792|5.199405|7.638593|4.417652|3.466761|3.230072|4.787163|3.743240|4.959636|6.125000|10.125807|35.529873|2.816969|3.233051|0.065427|2.301671|1.962370|3.193830|1.815776|2.062463|0.158814|0.115315|0.107206|0.137552|0.106243|0.091982|0.078814|0.089775|0.128585|0.119128|0.090462|0.120637|0.500000|
|1.734023|1.839203|3.622486|2.164405|1.933263|1.865263|2.091650|2.398961|2.539741|5.079317|3.551665|4.172762|10.305438|6.966807|8.863418|6.736148|11.802864|4.560635|4.279387|4.681223|3.695695|5.317371|17.622416|12.501689|0.225988|5.603151|4.193254|7.190886|4.773782|7.445633|0.051172|0.046314|0.044728|0.052666|0.047368|0.054947|0.047994|0.059774|0.073540|0.104749|0.110810|0.121186|0.075302|0.500000|
|1.798938|1.921203|3.868897|2.340714|2.112154|2.076354|2.402573|2.763495|2.840076|5.532222|3.938416|5.037531|13.556862|7.010677|8.833584|5.479264|8.857334|4.033941|3.826433|4.568486|3.819261|5.385566|17.649435|12.359904|0.183016|7.025821|4.645130|7.749618|4.617142|6.928583|0.052731|0.048595|0.045917|0.054174|0.049657|0.060314|0.053370|0.069520|0.087856|0.130921|0.095256|0.101306|0.077776|0.301372|0.500000|
|1.588969|1.659913|3.316658|1.958364|1.816192|1.846294|2.140393|2.388859|2.318833|4.369637|2.926892|3.450441|7.809451|4.136960|5.510135|4.360253|7.659719|3.399480|2.991447|3.301487|2.895662|4.366364|7.038061|12.406745|0.181186|17.618456|8.826532|12.605498|5.860255|6.988877|0.046387|0.043695|0.040736|0.045999|0.043323|0.051259|0.048133|0.061296|0.076179|0.092830|0.083626|0.077302|0.063863|0.145640|0.215568|0.500000|
|1.665754|1.712376|3.411673|1.969905|1.795657|1.824736|2.097136|2.394253|2.321323|4.507494|3.047948|3.426007|7.786165|4.534421|6.846819|5.926345|10.295095|4.462484|3.592957|3.793747|3.201131|4.862095|6.941562|12.316002|0.225338|17.650789|8.824875|10.172090|5.025130|5.626058|0.049293|0.045759|0.042646|0.047447|0.044228|0.049873|0.047119|0.058655|0.075841|0.087715|0.107932|0.089835|0.069513|0.142144|0.173412|0.299950|0.500000|
|1.380776|1.415057|2.774702|1.603923|1.504195|1.541046|1.745931|1.909739|1.836809|3.442015|2.214468|2.452575|5.150958|2.890551|3.680408|3.467523|6.547913|2.880910|2.453774|2.531840|2.258489|3.579283|4.109305|7.618908|0.143289|8.914408|17.642388|16.896625|5.893221|5.018824|0.040292|0.038213|0.035762|0.039075|0.037137|0.042042|0.040579|0.049273|0.059278|0.065837|0.074943|0.063905|0.052517|0.097174|0.111357|0.215323|0.210307|0.500000|
|1.382643|1.411917|2.746310|1.579368|1.463339|1.478725|1.654445|1.829989|1.796234|3.433662|2.224927|2.428132|5.175200|3.076483|4.085572|4.188906|8.641322|3.339209|2.725453|2.702552|2.338955|3.711802|4.561065|9.350642|0.204616|8.827673|17.501431|16.536431|7.329385|5.862754|0.040627|0.037957|0.035951|0.039323|0.036858|0.040801|0.038751|0.046427|0.056140|0.063780|0.089049|0.071857|0.053684|0.110683|0.113203|0.173113|0.214852|0.301176|0.500000|
|1.246242|1.297784|2.503127|1.474344|1.385781|1.377394|1.524477|1.647101|1.658724|3.109542|1.988074|2.222953|4.660957|2.682932|3.215632|3.066170|6.165309|2.477316|2.219522|2.269746|2.008482|3.168470|4.139415|7.612043|0.143180|5.013102|5.893289|16.889482|17.643327|8.913562|0.036117|0.033969|0.032653|0.036516|0.034273|0.039428|0.036518|0.043771|0.049862|0.060444|0.066231|0.061465|0.046616|0.114113|0.110516|0.131304|0.110091|0.132143|0.148419|0.500000|
|1.296573|1.338263|2.578090|1.501066|1.394315|1.385348|1.530711|1.677510|1.689639|3.223176|2.078175|2.286002|4.858616|2.920311|3.683920|3.754233|8.113135|2.946146|2.525111|2.501181|2.161791|3.419065|4.584025|9.338231|0.204316|5.854151|7.328115|16.532909|17.502513|8.826488|0.037894|0.035281|0.033953|0.037692|0.035093|0.039303|0.036475|0.043433|0.050768|0.060664|0.080032|0.069734|0.049649|0.124799|0.112637|0.134520|0.131716|0.148418|0.220161|0.301194|0.500000|
|1.437268|1.509895|2.927485|1.737058|1.598033|1.561238|1.731685|1.915996|1.980521|3.810541|2.513060|2.857950|6.314649|3.825659|4.718227|4.368741|8.952250|3.258763|2.942104|3.031814|2.572004|3.934235|7.137517|12.352122|0.225894|5.632916|5.028561|10.161097|8.795958|17.623670|0.041971|0.038742|0.037492|0.042945|0.039472|0.045549|0.040884|0.049704|0.058126|0.075753|0.085286|0.083336|0.056981|0.230665|0.170894|0.142831|0.126644|0.110142|0.131815|0.209331|0.214175|0.500000|
|1.455477|1.537507|3.017508|1.807198|1.682324|1.664792|1.878757|2.061560|2.091146|3.937965|2.599402|3.057015|6.786838|3.760792|4.588549|3.853083|7.265734|2.967744|2.719045|2.935857|2.562599|3.887366|7.133355|12.397504|0.181112|6.990122|5.870338|12.626985|8.834684|17.618762|0.042234|0.039545|0.037745|0.043307|0.040382|0.048224|0.043754|0.054541|0.063612|0.083494|0.075647|0.074527|0.057042|0.186719|0.211699|0.208088|0.142680|0.131486|0.134699|0.215459|0.173155|0.299703|0.500000|
|4.831814|7.548180|16.604173|17.511259|8.807394|5.481733|4.843340|5.519479|8.933911|13.164456|5.042717|4.220515|5.811443|2.990398|2.433474|2.186134|3.445444|2.278580|2.702866|3.228177|4.042113|7.303798|2.219665|2.588082|0.050965|1.840439|1.604717|2.714282|1.547045|1.749947|0.126580|0.118107|0.114821|0.229001|0.186956|0.217106|0.123264|0.126592|0.123943|0.118666|0.057407|0.072665|0.137271|0.060856|0.064446|0.052856|0.053075|0.043281|0.043044|0.040833|0.041542|0.048631|0.049999|0.500000|
|4.516829|6.537432|12.527312|8.839300|17.570479|8.801129|5.489320|4.839451|5.534771|7.517343|3.310119|3.007935|4.397632|2.247432|1.939105|1.761086|2.831658|1.820067|2.057470|2.364328|2.796963|5.091718|1.807985|2.178688|0.042804|1.584875|1.409790|2.395958|1.347549|1.493016|0.106914|0.123344|0.111047|0.156884|0.228375|0.304452|0.211831|0.139070|0.106650|0.088045|0.046537|0.054982|0.091874|0.049090|0.052799|0.045840|0.045527|0.038580|0.037712|0.035847|0.036105|0.041086|0.042888|0.211388|0.500000|
|4.558999|5.413855|12.460333|6.774034|8.863380|17.553999|8.855116|6.756827|5.663954|7.602109|3.422296|3.105606|4.569132|2.303461|2.032162|1.838310|2.936010|1.913285|2.119580|2.445501|2.909634|5.330608|1.865770|2.272083|0.044552|1.695144|1.505251|2.521886|1.394976|1.533888|0.111483|0.142654|0.105468|0.119489|0.159880|0.173614|0.303313|0.173817|0.139003|0.090182|0.048547|0.055075|0.096400|0.049517|0.054601|0.049212|0.049387|0.041705|0.040162|0.036829|0.037332|0.041579|0.044016|0.138874|0.214452|0.500000|
|3.107830|3.475240|7.948324|4.837567|5.491806|8.811000|17.557266|8.845068|5.522338|7.388407|3.662817|3.594036|5.310263|2.545944|2.290411|2.008293|3.200013|2.036593|2.194485|2.591895|3.004356|5.161311|2.125444|2.594131|0.049995|1.982734|1.741285|2.902447|1.579895|1.741947|0.082941|0.093061|0.074381|0.084918|0.095570|0.138977|0.210802|0.303809|0.212264|0.109473|0.050961|0.056226|0.089313|0.055151|0.063711|0.058861|0.057782|0.048771|0.045714|0.041563|0.041749|0.046415|0.050676|0.106770|0.123116|0.215270|0.500000|
|4.361360|4.847163|13.116975|6.884660|5.703301|6.775131|8.810200|17.573924|8.944098|12.776066|5.602154|4.729587|6.580145|3.223882|2.769878|2.439874|3.770842|2.574130|2.896406|3.536693|4.499213|8.071254|2.429680|2.887632|0.056441|2.170492|1.869663|3.063580|1.687393|1.885025|0.123030|0.127957|0.097204|0.115577|0.119235|0.132074|0.138931|0.173253|0.302647|0.130349|0.063250|0.072288|0.150225|0.062979|0.071172|0.062969|0.064746|0.051614|0.049763|0.043805|0.045110|0.050644|0.053846|0.141161|0.127326|0.198524|0.213736|0.500000|
|3.393693|4.289654|10.319593|8.966040|6.990631|5.766146|6.871687|8.819109|17.538031|16.553535|7.168682|6.909614|8.259502|3.765108|2.997799|2.530077|3.936116|2.536608|2.938192|3.766614|4.671294|7.350085|2.762136|3.139283|0.060240|2.255509|1.914768|3.228500|1.823749|2.102635|0.093810|0.090190|0.081250|0.117392|0.110138|0.209086|0.129306|0.202371|0.211873|0.228816|0.062195|0.077092|0.129858|0.073868|0.083617|0.066490|0.064821|0.051709|0.050380|0.047870|0.048137|0.057512|0.061318|0.220287|0.142637|0.132506|0.140422|0.174228|0.500000|
|2.187321|2.359706|4.724050|2.844509|2.411428|2.260845|2.529266|3.051442|3.434554|7.475822|5.762634|6.602385|16.607300|17.417166|8.821710|6.479375|9.091529|5.433784|6.513342|8.902439|6.306545|8.039291|7.259182|6.382209|0.125776|3.816621|2.984321|4.948127|3.015282|3.886433|0.065537|0.057307|0.055655|0.068730|0.059343|0.067967|0.056747|0.071284|0.092426|0.144775|0.122802|0.186617|0.109952|0.220124|0.183116|0.103837|0.108842|0.074314|0.080329|0.075398|0.081126|0.112872|0.105680|0.081323|0.060524|0.059951|0.064807|0.079834|0.099084|0.500000|
|2.042200|2.121245|4.318081|2.500893|2.191789|2.190910|2.546880|3.079055|3.063903|6.311235|4.670416|5.333457|13.969539|9.061621|17.537795|9.038732|11.394813|6.691654|5.645326|6.808907|5.156289|7.107000|8.785153|9.050825|0.173249|6.604858|4.431570|6.474050|3.607817|4.453839|0.061369|0.055402|0.051510|0.059168|0.053707|0.060474|0.055252|0.070494|0.099174|0.123621|0.138745|0.130511|0.097764|0.173335|0.213362|0.169687|0.233496|0.111267|0.117097|0.084896|0.096324|0.112877|0.118203|0.067436|0.054794|0.059158|0.068442|0.082968|0.084631|0.176380|0.500000|
|2.144230|2.133090|4.205034|2.307579|1.991461|1.976464|2.197277|2.648599|2.667702|5.683043|3.877906|3.716847|7.734660|5.584572|6.620705|9.061376|11.368538|17.504697|8.828076|6.743451|5.079615|8.171634|4.431328|5.455343|0.121949|3.897116|3.228544|4.823744|2.734528|3.071962|0.066449|0.057731|0.054574|0.059830|0.053196|0.053579|0.049701|0.058857|0.080210|0.086706|0.301078|0.173942|0.105533|0.110582|0.106175|0.096272|0.131633|0.083330|0.094061|0.066138|0.078121|0.082887|0.078648|0.062715|0.051002|0.055033|0.059329|0.075610|0.070450|0.127513|0.194640|0.500000|
|2.633664|2.612084|5.057861|2.717769|2.246403|2.149642|2.315611|2.845066|3.056613|6.986877|4.634596|3.951538|7.428862|5.478078|4.814129|5.544256|7.672198|8.837525|17.636185|8.931438|7.221821|13.529422|3.535978|4.103977|0.088534|2.803098|2.384372|3.786727|2.200426|2.501525|0.084433|0.068383|0.066977|0.075470|0.063329|0.059747|0.053290|0.061313|0.082187|0.089861|0.206921|0.303943|0.153590|0.095730|0.088666|0.073047|0.087022|0.061955|0.067884|0.055125|0.062229|0.070195|0.065786|0.075839|0.058013|0.060220|0.060826|0.082206|0.078967|0.136052|0.126881|0.216281|0.500000|
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