Version2.1
2021-01-09T16:35:34Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
19-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)CCNC(=O)[C@@]1(Cn2c(cc(n2)C(=O)NCCCN3CCOCC3)C(=O)N1C)C C21530955
RHF
6-31G(d)
(6D,7F)
CC(C)CCNC(=O)[C@@]1(Cn2c(cc(n2)C(=O)NCCCN3CCOCC3)C(=O)N1C)C
C01[X(C22H36N6O4)]
198
C1
552
CC(CCNC(=O)[C@]1(C)Cn2nc(cc2C(=O)N1C)C(=O)NCCCN1CCOCC1)C
CC(CCNC(=O)[C@]1(C)Cn2nc(cc2C(=O)N1C)C(=O)NCCCN1CCOCC1)C
CC(C)CCNC(=O)[C@]1(C)Cn2nc(cc2C(=O)N1C)C(=O)NCCCN3CCOCC3
InChIKey=AWHQKZSXAKHTAS-QFIPXVFZSA-N
InChI=1S/C22H36N6O4/c1-16(2)6-8-24-21(31)22(3)15-28-18(20(30)26(22)4)14-17(25-28)19(29)23-7-5-9-27-10-12-32-13-11-27/h14,16H,5-13,15H2,1-4H3,(H,23,29)(H,24,31)/t22-/m0/s1
InChI=1/C22H36N6O4/c1-16(2)6-8-24-21(31)22(3)15-28-18(20(30)26(22)4)14-17(25-28)19(29)23-7-5-9-27-10-12-32-13-11-27/h14,16H,5-13,15H2,1-4H3,(H,23,29)(H,24,31)/t22-/m0/s1/f/h23-24H
CC(C)CCNC(=O)[C@@]1(Cn2c(cc(n2)C(=O)NCCCN3CCOCC3)C(=O)N1C)C
C01[X(C22H36N6O4)]
198
C01
552
CC(CCNC(=O)[C@]1(C)Cn2nc(cc2C(=O)N1C)C(=O)NCCCN1CCOCC1)C
CC(CC[NH][C](=O)[C@]1(C)C[N@]2[N][C]([CH][C]2C(=O)N1C)C(=O)NCCCN1CCOCC1)C
CC(C)CCNC(=O)[C@]1(C)CN2[N][C]([CH][C]2C(=O)N1C)C(=O)NCCCN3CCOCC3
InChIKey=AWHQKZSXAKHTAS-QFIPXVFZSA-N
InChI=1S/C22H36N6O4/c1-16(2)6-8-24-21(31)22(3)15-28-18(20(30)26(22)4)14-17(25-28)19(29)23-7-5-9-27-10-12-32-13-11-27/h14,16H,5-13,15H2,1-4H3,(H,23,29)(H,24,31)/t22-/m0/s1
InChI=1/C22H36N6O4/c1-16(2)6-8-24-21(31)22(3)15-28-18(20(30)26(22)4)14-17(25-28)19(29)23-7-5-9-27-10-12-32-13-11-27/h14,16H,5-13,15H2,1-4H3,(H,23,29)(H,24,31)/t22-/m0/s1/f/h23-24H
3222.6640169060
-1480.2260995
1-A
28663.4000
121
431
552
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12.34679
5.1826 -1.9707 -3.2424
6.4231
|XX|YY|ZZ|XY|XZ|YZ|
-190.1806 -178.5300 -211.3040 -9.0121 15.4088 1.0298
|XX|YY|ZZ|XY|XZ|YZ|
3.1576 14.8082 -17.9658 -9.0121 15.4088 1.0298
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
438.0651 -47.3579 -13.1393 50.6835 18.8769 -74.1543 -85.1345 5.4282 -24.2685 37.2259
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198
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1.8777 9.1342 12.7447 21.2900 22.0600 36.6133 47.7027 55.7443 63.0898 67.0413 84.2250 101.7747 105.3813 107.7247 118.8763 128.8299 152.7787 178.5267 180.8662 196.6007 208.3083 209.0384 221.3502 240.9194 252.2864 267.2078 273.3148 279.1075 291.1279 313.5293 325.1975 325.9623 332.9740 357.0642 360.5269 373.8268 378.0377 396.4059 409.2483 426.6522 450.8399 464.8377 472.5591 485.9829 490.8525 513.4924 527.0265 532.4582 536.9194 538.8299 542.7873 591.5513 612.9131 669.9790 684.4126 702.3588 730.1871 774.7339 798.6718 829.7168 842.6103 854.8903 866.1421 868.3880 873.2842 882.6663 885.0800 945.8476 955.2979 966.5131 985.4454 991.9300 996.4524 1007.7950 1013.1114 1030.5936 1043.4295 1048.7938 1079.6641 1083.8945 1099.3618 1111.6761 1126.6080 1138.9680 1140.5599 1141.7817 1155.0766 1156.3548 1160.7957 1205.5474 1216.2367 1228.4017 1233.7403 1258.7360 1261.7126 1264.8936 1271.6608 1286.1829 1289.7204 1290.9422 1295.5770 1304.2097 1319.5662 1324.2291 1351.5612 1354.8073 1362.6536 1373.0161 1384.1547 1393.4116 1407.2350 1429.1584 1436.1986 1438.6760 1444.4399 1450.4099 1464.4991 1468.2311 1473.6827 1481.7858 1503.1435 1508.3484 1513.9591 1517.0058 1533.0111 1541.5412 1553.6443 1560.6279 1561.2712 1567.9111 1569.0957 1572.3284 1578.1280 1585.4649 1596.7101 1598.4604 1610.7960 1631.0231 1633.5243 1635.0631 1637.7364 1637.9313 1640.5835 1644.7256 1645.5508 1649.0084 1650.5451 1651.1536 1652.9495 1658.5143 1662.6558 1663.0055 1666.8153 1668.0158 1670.8033 1673.9430 1710.5626 1740.8420 1755.3678 1927.0458 1941.9695 1952.0317 3114.8177 3121.7213 3133.3682 3177.8187 3181.8264 3185.2933 3194.7030 3195.7426 3202.8921 3214.6811 3217.7152 3221.0677 3223.9354 3228.9052 3229.5066 3235.8309 3244.9637 3245.4021 3255.2533 3261.2917 3266.6443 3266.7177 3271.8361 3281.0275 3283.1549 3285.8860 3293.9481 3301.1416 3305.8147 3309.2976 3330.3235 3365.2977 3381.6656 3491.4433 3887.1779 3917.1056
3.3255 4.6972 4.3429 3.3375 3.5873 6.0201 5.5442 6.9991 4.8322 4.5686 4.1519 2.4039 2.7423 2.8002 3.3529 3.6106 3.4203 2.2500 1.7510 5.4074 3.0775 3.5920 3.6821 1.4386 1.7753 1.8247 1.5354 2.2933 3.3605 4.2924 1.2813 2.7783 2.7668 3.2126 2.9613 3.5173 3.4549 2.7197 3.9396 2.3768 2.0900 5.0270 2.1493 3.1303 2.4598 2.3878 2.0701 1.6838 2.4761 3.1503 5.4032 3.9819 4.8429 5.1021 1.9349 4.7739 7.9550 3.0253 1.2306 2.7922 1.5948 4.9223 2.7552 5.3927 4.5614 2.8455 2.3752 1.6094 3.1911 2.6868 2.4471 1.6468 2.4804 2.1068 1.1740 1.8970 1.6824 1.5839 3.9655 1.5022 2.9170 1.7855 2.3853 2.1204 3.0108 2.2342 2.8912 3.6244 2.7181 1.6981 3.1678 1.8708 3.0824 2.1276 1.4186 2.2636 2.2397 2.7872 3.2192 1.7586 2.3076 1.7447 2.8913 2.3656 1.1592 1.6091 1.6516 1.2849 1.8293 2.3173 1.2497 1.8985 1.2496 1.4154 1.1950 1.5498 1.1598 1.0977 2.0358 1.3185 1.3778 1.2733 2.8269 1.6467 5.1623 1.4031 1.4347 1.3355 1.5052 1.5075 1.5507 1.6705 1.2915 1.5575 1.6377 1.7232 1.8485 1.0653 1.0988 2.1053 1.0897 1.0578 1.0672 1.0890 1.0732 1.0997 1.0639 1.1052 1.0919 1.0472 1.0854 1.1144 1.5265 1.1069 1.0687 1.0814 2.1275 2.5475 6.2404 10.0058 10.3893 10.9917 1.0732 1.0740 1.0738 1.0850 1.0605 1.0692 1.0702 1.0374 1.0398 1.0933 1.0807 1.0726 1.0446 1.0786 1.0703 1.0441 1.0906 1.0662 1.1024 1.1028 1.1015 1.0960 1.1022 1.0965 1.0942 1.0938 1.0980 1.1024 1.0965 1.1036 1.1028 1.0976 1.0988 1.1005 1.0790 1.0786
0.0000 0.0002 0.0004 0.0009 0.0010 0.0048 0.0074 0.0128 0.0113 0.0121 0.0174 0.0147 0.0179 0.0191 0.0279 0.0353 0.0470 0.0423 0.0337 0.1231 0.0787 0.0925 0.1063 0.0492 0.0666 0.0768 0.0676 0.1053 0.1678 0.2486 0.0798 0.1739 0.1807 0.2413 0.2268 0.2896 0.2909 0.2518 0.3888 0.2549 0.2503 0.6400 0.2828 0.4356 0.3492 0.3710 0.3388 0.2813 0.4206 0.5389 0.9379 0.8210 1.0719 1.3493 0.5340 1.3875 2.4990 1.0699 0.4625 1.1325 0.6671 2.1195 1.2178 2.3960 2.0496 1.3062 1.0963 0.8483 1.7158 1.4788 1.4001 0.9546 1.4511 1.2607 0.7100 1.1871 1.0792 1.0265 2.7235 1.0398 2.0772 1.3000 1.7838 1.6206 2.3076 1.7161 2.2727 2.8554 2.1579 1.4541 2.7608 1.6633 2.7643 1.9861 1.3305 2.1339 2.1339 2.7166 3.1549 1.7267 2.2821 1.7485 2.9662 2.4441 1.2477 1.7402 1.8069 1.4272 2.0649 2.6508 1.4581 2.2846 1.5187 1.7260 1.4690 1.9209 1.4655 1.3942 2.6049 1.7057 1.8342 1.7068 3.8175 2.2328 7.1480 1.9644 2.0404 1.9165 2.1617 2.1835 2.2495 2.4332 1.8951 2.3066 2.4600 2.5941 2.8258 1.6696 1.7275 3.3162 1.7220 1.6720 1.6923 1.7357 1.7122 1.7619 1.7076 1.7752 1.7577 1.6972 1.7678 1.8159 2.4987 1.8146 1.7577 1.7853 3.6678 4.5487 11.3292 21.8919 23.0844 24.6768 6.1345 6.1665 6.2113 6.4558 6.3260 6.3914 6.4357 6.2425 6.2848 6.6569 6.5928 6.5565 6.3971 6.6256 6.5772 6.4411 6.7657 6.6166 6.8826 6.9109 6.9255 6.8911 6.9518 6.9544 6.9492 6.9580 7.0194 7.0783 7.0604 7.1208 7.2067 7.3241 7.4032 7.9039 9.6061 9.7507
0.0262 0.1155 0.3774 0.2004 0.2570 4.3708 2.4365 2.0904 4.4685 2.1421 2.3637 2.2801 0.2328 0.7882 1.1380 2.0421 1.4423 4.6898 2.4435 1.2293 0.8321 4.8488 1.7391 0.4610 1.0052 1.1585 0.6383 4.2974 3.8333 3.4377 2.7370 9.2169 29.1732 15.7169 3.1641 42.4035 9.6845 0.7343 17.3975 5.0094 0.9765 14.2200 29.2415 20.4168 5.7713 17.9655 45.6681 57.6063 16.1560 8.1440 3.8526 6.4878 9.8109 0.8920 11.5914 11.4333 0.7826 11.3835 3.7000 8.7197 3.3158 41.2036 7.9756 12.7759 1.8862 16.7499 2.9850 0.7975 4.1622 24.1740 20.2146 10.2417 2.4379 25.1021 0.2206 0.7883 0.9229 0.5407 14.5630 1.3998 15.0591 12.5760 19.1551 13.4346 6.0729 0.7138 20.9228 7.3342 33.2703 2.4261 7.3907 26.7431 13.0648 3.0915 0.8684 1.4290 41.1172 65.0704 98.4203 2.7141 49.2514 0.2034 100.5450 8.5052 40.2758 99.4660 72.7560 6.0299 164.0903 27.0782 42.4723 57.4358 24.3628 29.5910 14.5767 49.6754 7.0641 11.9051 172.4819 22.3786 4.9947 3.3836 163.7776 37.1750 26.5470 35.2930 8.9322 3.6923 1.7692 41.9147 27.6854 32.9429 5.1911 4.3000 2.3700 49.0245 106.9826 1.4415 6.5914 47.4175 2.4086 2.9337 0.4008 2.1416 3.3700 1.0781 1.3700 2.9751 18.8449 9.5653 5.4080 4.4909 22.3734 1.2153 7.7783 7.4297 395.4972 333.9956 149.8693 278.4977 96.5766 597.8484 17.5719 23.2519 131.2644 16.0700 25.8715 18.9386 105.4250 38.1107 17.7595 11.8079 17.8512 12.9689 35.9895 49.1793 51.2216 13.7117 70.2067 46.2811 10.5378 51.2572 92.1764 34.4246 60.2843 53.9268 68.9115 44.4605 33.8564 31.8417 22.3483 32.0092 9.2931 0.8986 0.4178 4.4524 50.9982 38.2660
0.2344 0.1129 0.0807 0.2981 0.7631 1.6830 0.8507 0.4206 0.3447 0.2365 0.2864 0.2047 0.3551 0.1578 0.2354 0.3262 0.3014 0.1691 0.8984 1.5389 0.6670 0.7401 0.9212 0.5967 0.4777 0.0467 0.2500 0.9458 0.9400 1.5131 0.3904 1.0995 0.6524 0.9270 0.4161 1.1467 0.7665 0.7103 0.6643 0.3771 0.6000 1.7732 0.8593 1.2976 0.8520 3.2862 1.0983 1.5072 1.7631 5.4439 0.5309 2.7191 4.6187 0.9299 0.6277 0.8765 0.0478 7.7407 0.8038 2.8279 1.2756 1.3204 1.7799 1.9332 6.4422 12.6433 2.9639 3.4294 5.0216 1.4903 2.2783 0.8674 0.4445 1.3053 0.5283 5.9965 4.6178 7.6938 7.0739 2.3989 6.7869 7.3499 6.8788 0.4215 3.1070 8.4641 9.7311 10.9758 5.2790 0.2549 2.3758 2.6229 9.3385 9.5910 5.6810 4.4433 7.8310 10.5702 1.7486 3.6847 1.9423 3.8969 2.3008 5.5006 8.5702 5.7816 3.0349 0.9332 2.8013 5.6891 1.6618 1.0964 5.7495 2.6846 13.0562 12.1419 24.5821 16.5821 12.7081 2.2647 4.5993 3.2689 13.4197 9.2136 16.7914 0.7849 2.7067 1.6444 4.1231 2.3293 5.0194 15.5414 1.2433 5.6534 5.9345 39.5724 34.7010 4.5794 25.3285 6.8197 13.8141 33.9890 15.4858 28.4680 7.6416 1.1685 19.4835 1.8244 12.6001 2.1886 8.8165 2.9135 11.8966 9.7767 8.5356 4.6707 0.9714 25.4878 18.5723 4.0349 3.0384 56.0620 10.8113 9.8336 171.7563 83.2714 25.4757 12.5166 101.9666 13.8032 196.9939 69.7573 28.5496 28.4398 48.7862 32.9499 96.1629 63.7325 102.0089 189.1602 17.3767 52.9666 129.4396 43.6137 63.3618 126.4236 10.9325 185.7392 69.9264 20.1590 25.2358 71.6328 42.5148 41.6827 37.6166 44.8435 31.6232 22.6231
0.7427 0.7493 0.7500 0.7038 0.7206 0.7483 0.7219 0.7499 0.7490 0.7424 0.7382 0.5480 0.5525 0.7471 0.6589 0.5359 0.6854 0.6200 0.7442 0.0851 0.4932 0.7120 0.7342 0.2593 0.1083 0.4757 0.4025 0.0959 0.7317 0.4121 0.6912 0.4720 0.7310 0.7410 0.7442 0.2996 0.6668 0.5781 0.5197 0.0486 0.0801 0.5853 0.5142 0.7489 0.0614 0.0411 0.3204 0.6174 0.7053 0.2541 0.5749 0.1995 0.0554 0.7488 0.3067 0.6822 0.6766 0.6086 0.3932 0.1715 0.7500 0.6079 0.6859 0.4994 0.4009 0.1016 0.2680 0.5778 0.2130 0.2652 0.1091 0.6986 0.6774 0.2483 0.6988 0.7404 0.6903 0.6939 0.0416 0.7493 0.7129 0.6434 0.7458 0.7130 0.2192 0.5465 0.7272 0.1199 0.7157 0.6000 0.1325 0.7176 0.6230 0.5199 0.5347 0.4571 0.3613 0.4301 0.3259 0.5271 0.6297 0.7268 0.5213 0.7471 0.7316 0.5222 0.7433 0.3993 0.7337 0.2346 0.6674 0.3823 0.6772 0.4808 0.7464 0.6172 0.7460 0.7492 0.7448 0.6939 0.7500 0.7286 0.5623 0.4563 0.7103 0.6094 0.5629 0.5940 0.5783 0.5777 0.4244 0.5279 0.6552 0.2908 0.4416 0.2625 0.2311 0.7090 0.5797 0.3223 0.7495 0.7235 0.7486 0.7224 0.6971 0.7174 0.7496 0.7158 0.7496 0.6680 0.7148 0.6292 0.7488 0.7284 0.7500 0.7485 0.3869 0.2997 0.6271 0.5046 0.5525 0.1371 0.4049 0.5709 0.2106 0.5470 0.2174 0.7018 0.1689 0.0536 0.0059 0.3560 0.5376 0.0959 0.0931 0.1855 0.1750 0.0410 0.3747 0.0755 0.7484 0.6060 0.5816 0.1789 0.7499 0.6271 0.6230 0.2487 0.4476 0.3183 0.3842 0.7480 0.7473 0.5099 0.6238 0.2940 0.1465 0.1273
0.8524 0.8567 0.8571 0.8261 0.8376 0.8560 0.8385 0.8571 0.8565 0.8522 0.8494 0.7080 0.7117 0.8552 0.7944 0.6978 0.8134 0.7654 0.8534 0.1568 0.6606 0.8318 0.8467 0.4118 0.1955 0.6448 0.5740 0.1750 0.8451 0.5837 0.8174 0.6413 0.8446 0.8512 0.8533 0.4610 0.8001 0.7326 0.6839 0.0926 0.1484 0.7384 0.6792 0.8565 0.1157 0.0789 0.4853 0.7635 0.8272 0.4052 0.7301 0.3326 0.1049 0.8564 0.4694 0.8111 0.8071 0.7567 0.5644 0.2928 0.8571 0.7561 0.8137 0.6661 0.5723 0.1845 0.4227 0.7324 0.3512 0.4193 0.1967 0.8225 0.8077 0.3978 0.8227 0.8508 0.8168 0.8193 0.0798 0.8567 0.8324 0.7830 0.8544 0.8324 0.3595 0.7068 0.8421 0.2142 0.8343 0.7500 0.2340 0.8356 0.7677 0.6842 0.6968 0.6274 0.5308 0.6015 0.4916 0.6903 0.7728 0.8418 0.6853 0.8553 0.8450 0.6861 0.8527 0.5707 0.8464 0.3801 0.8005 0.5532 0.8075 0.6494 0.8548 0.7633 0.8545 0.8566 0.8537 0.8193 0.8571 0.8430 0.7199 0.6266 0.8306 0.7573 0.7204 0.7453 0.7328 0.7323 0.5959 0.6910 0.7917 0.4505 0.6126 0.4158 0.3755 0.8297 0.7339 0.4875 0.8568 0.8396 0.8562 0.8389 0.8215 0.8354 0.8569 0.8344 0.8569 0.8010 0.8337 0.7724 0.8564 0.8429 0.8571 0.8562 0.5580 0.4612 0.7708 0.6708 0.7118 0.2411 0.5764 0.7269 0.3479 0.7071 0.3571 0.8248 0.2890 0.1017 0.0117 0.5251 0.6992 0.1751 0.1703 0.3129 0.2979 0.0787 0.5452 0.1403 0.8561 0.7547 0.7354 0.3035 0.8571 0.7708 0.7677 0.3983 0.6184 0.4828 0.5551 0.8558 0.8554 0.6754 0.7683 0.4544 0.2555 0.2258
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 68
6 6 6 6 6 7 6 8 6 6 7 6 6 6 7 6 8 7 6 6 6 7 6 6 8 6 6 6 8 7 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 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 14.00307 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 1.00783 1.00783 1.00783
7901.0333 45041.0633 48510.0401
0.99998 0.00614 0.00235 -0.00617 0.99992 0.01107 -0.00228 -0.01108 0.99994
1
0.01096 0.00192 0.00179
0.22842 0.04007 0.03720
2.70 13.14 18.34 30.63 31.74 52.68 68.63 80.20 90.77 96.46 121.18 146.43 151.62 154.99 171.04 185.36 219.81 256.86 260.23 282.86 299.71 300.76 318.47 346.63 362.98 384.45 393.24 401.57 418.87 451.10 467.89 468.99 479.08 513.74 518.72 537.85 543.91 570.34 588.82 613.86 648.66 668.80 679.91 699.22 706.23 738.80 758.27 766.09 772.51 775.26 780.95 851.11 881.85 963.95 984.72 1010.54 1050.58 1114.67 1149.11 1193.78 1212.33 1230.00 1246.19 1249.42 1256.46 1269.96 1273.43 1360.86 1374.46 1390.60 1417.84 1427.17 1433.67 1449.99 1457.64 1482.79 1501.26 1508.98 1553.40 1559.48 1581.74 1599.45 1620.94 1638.72 1641.01 1642.77 1661.90 1663.74 1670.13 1734.51 1749.89 1767.40 1775.08 1811.04 1815.32 1819.90 1829.64 1850.53 1855.62 1857.38 1864.05 1876.47 1898.56 1905.27 1944.60 1949.27 1960.55 1975.46 1991.49 2004.81 2024.70 2056.24 2066.37 2069.93 2078.23 2086.82 2107.09 2112.46 2120.30 2131.96 2162.69 2170.18 2178.25 2182.63 2205.66 2217.93 2235.35 2245.40 2246.32 2255.87 2257.58 2262.23 2270.57 2281.13 2297.31 2299.83 2317.58 2346.68 2350.28 2352.49 2356.34 2356.62 2360.43 2366.39 2367.58 2372.56 2374.77 2375.64 2378.23 2386.23 2392.19 2392.69 2398.18 2399.90 2403.91 2408.43 2461.12 2504.68 2525.58 2772.59 2794.06 2808.54 4481.53 4491.46 4508.22 4572.17 4577.94 4582.93 4596.47 4597.96 4608.25 4625.21 4629.57 4634.40 4638.52 4645.67 4646.54 4655.64 4668.78 4669.41 4683.58 4692.27 4699.97 4700.08 4707.44 4720.67 4723.73 4727.66 4739.26 4749.61 4756.33 4761.34 4791.59 4841.91 4865.46 5023.41 5592.78 5635.84
0.634020
0.665457
0.666401
0.563287
-1479.592080
-1479.560643
-1479.559699
-1479.662812
3.458427D-04
MUNgauss
RevisionA2.0
retrievium
09-Jan-2021
DUDE CC(C)CCNC(=O)[C@@]1(Cn2c(cc(n2)C(=O)NCCCN3CCOCC3)C(=O)N1C)C C21530955
RHF
6-31G(d)
(6D,10F)
C1
448.279804
|X|Y|Z|
154.398387 58.527263 37.404001
69.658322
20
|36.858105|
|12.429978|36.858105|
|7.569713|12.437540|36.858105|
|7.461628|12.400233|7.579239|36.858105|
|6.102396|7.405109|4.885037|12.484856|36.858105|
|4.263773|4.967636|3.851202|7.797725|13.083811|53.358707|
|3.523193|3.815163|3.065806|5.140806|7.804362|19.365164|36.858105|
|3.501006|3.606211|2.859727|4.493570|6.876636|11.592448|15.826285|73.516695|
|2.791217|3.016922|2.579832|3.891252|4.945760|10.443894|12.287017|14.261776|36.858105|
|2.560113|2.647012|2.295493|3.272190|3.998797|7.322812|7.645664|11.796246|12.411897|36.858105|
|2.687980|2.743832|2.409266|3.420124|3.980132|7.071034|6.298188|9.539118|7.854634|13.215603|53.358707|
|2.744504|2.875951|2.585741|3.674314|4.016105|7.228363|5.606413|7.985792|6.797790|7.768991|19.288324|36.858105|
|2.674125|2.727619|2.509717|3.360123|3.494736|5.719261|4.233153|6.478057|4.623193|5.339409|11.890076|13.955362|36.858105|
|2.583260|2.543243|2.305698|3.033136|3.262142|5.149230|4.022159|6.554757|4.279572|5.467197|12.407271|8.761755|13.556254|36.858105|
|2.584041|2.546772|2.254865|3.053106|3.467490|5.629190|4.776579|7.974568|5.233653|7.838400|19.799666|8.640009|8.474096|14.493215|53.358707|
|2.386827|2.291493|2.113397|2.621937|2.750016|4.106702|3.141830|5.327727|3.228058|3.927134|7.355349|5.247027|7.372456|12.773774|10.544455|36.858105|
|2.299106|2.213909|2.089195|2.501769|2.538359|3.729752|2.765941|4.647129|2.825628|3.270123|5.857379|4.523680|6.496748|8.132532|7.342405|15.830839|73.516695|
|2.255982|2.130693|1.948306|2.388432|2.554503|3.746553|2.936880|5.176545|2.982578|3.691139|6.395824|4.198274|5.106396|7.941293|9.348523|14.171533|15.037860|53.358707|
|2.039449|1.908230|1.769881|2.084103|2.191789|3.136035|2.420570|4.311187|2.433632|2.892762|4.712036|3.207027|3.796322|5.050083|6.146227|7.781589|12.070662|17.895469|36.858105|
|1.768116|1.681186|1.577352|1.832377|1.917098|2.768420|2.141955|3.788309|2.208974|2.615444|4.153053|2.867350|3.337603|4.193527|5.186823|5.829150|9.849036|10.433111|12.457940|36.858105|
|1.618372|1.530650|1.448987|1.639971|1.699448|2.414561|1.849069|3.290465|1.884472|2.171168|3.351826|2.347058|2.675769|3.182863|4.005030|4.123769|7.389328|6.773804|7.536854|12.469127|36.858105|
|1.449684|1.384792|1.318149|1.481568|1.533354|2.187901|1.678250|2.978906|1.730723|1.980987|3.001280|2.113209|2.366447|2.732921|3.493187|3.346568|6.016822|5.216035|4.973376|7.648167|13.114404|53.358707|
|1.348910|1.283819|1.226329|1.358480|1.401738|1.979639|1.512264|2.700234|1.545621|1.743613|2.599702|1.833958|2.023751|2.294401|2.971335|2.729074|4.915092|4.196889|3.883421|5.058082|7.907848|17.841939|36.858105|
|1.228224|1.178226|1.129424|1.246271|1.285255|1.821075|1.392479|2.481007|1.434388|1.608352|2.367331|1.676265|1.826352|2.034223|2.658909|2.346001|4.216572|3.519790|3.070016|3.885655|5.086327|10.646544|12.535735|36.858105|
|1.202690|1.161253|1.119770|1.231675|1.262283|1.795653|1.366234|2.413671|1.415971|1.579954|2.336360|1.676009|1.835791|2.015886|2.602667|2.316013|4.239605|3.377923|2.883687|3.660384|4.536938|9.185138|7.914549|13.617269|73.516695|
|1.268407|1.230333|1.184708|1.316376|1.350649|1.938600|1.478419|2.595480|1.546864|1.740938|2.600012|1.870641|2.067735|2.279281|2.913978|2.640204|4.854191|3.818063|3.232210|4.317033|5.068235|10.647008|6.811294|8.211621|24.198855|36.858105|
|1.404266|1.354108|1.300157|1.453555|1.490467|2.138157|1.627767|2.854469|1.693737|1.922026|2.928381|2.106771|2.380331|2.677799|3.353341|3.244335|6.060390|4.750108|4.239443|6.181334|7.836786|17.826749|8.003671|6.803245|14.051003|12.533250|36.858105|
|2.707513|2.975810|2.705755|3.906317|4.188895|8.026224|5.836037|7.766028|7.661302|6.588059|10.572118|12.892547|7.329990|5.231743|7.219636|3.757230|6.122945|4.310862|2.570009|2.356608|1.992939|2.489365|1.613425|1.495086|2.670587|1.663106|1.838021|36.858105|
|2.581016|2.879620|2.721081|3.714742|3.711104|6.575813|4.466374|6.253848|5.301419|4.668602|7.343239|8.171648|6.327393|4.434098|5.719638|3.406162|5.820472|3.874980|2.375529|2.207652|1.892849|2.381197|1.549689|1.442728|2.598953|1.618229|1.781159|15.888384|73.516695|
|2.685096|2.988167|2.651501|3.923570|4.511160|9.346636|7.542016|9.341832|12.939146|7.724995|9.396931|7.903698|5.101198|4.233277|6.383741|3.182002|5.117022|3.846887|2.328473|2.143071|1.833693|2.306214|1.509680|1.406969|2.496770|1.542123|1.686022|13.892400|14.935103|53.358707|
|2.502697|2.869273|2.606666|3.682555|4.049055|7.695920|5.632155|7.568315|7.517376|5.041101|6.149542|5.075198|3.810162|3.227931|4.698109|2.582233|4.272437|3.168824|1.980524|1.849298|1.614030|2.053259|1.358871|1.277809|2.275798|1.396883|1.509500|7.876261|12.434407|17.767095|36.858105|
|2.438679|2.636778|2.281264|3.229721|4.027578|7.410858|7.672022|11.737337|12.401677|7.717574|6.933889|4.494996|3.417986|3.269990|5.323046|2.627287|4.153724|3.409060|2.110178|1.954610|1.695802|2.150959|1.426036|1.337773|2.343629|1.430982|1.544260|5.069163|7.138236|10.443047|6.676234|36.858105|
|17.524627|8.769911|6.784458|6.804719|5.480772|5.605146|3.431393|5.977210|2.774328|2.601622|3.831642|2.908704|2.914004|2.815644|3.745564|2.632137|4.551395|3.349039|2.223707|1.905465|1.740323|2.103877|1.433165|1.296683|2.259710|1.343203|1.498590|2.804318|4.777231|3.676472|2.473590|2.377437|0.500000|
|17.549792|8.790529|7.007623|5.454750|4.629916|4.712830|2.960765|5.289205|2.418637|2.240023|3.177211|2.376062|2.334882|2.271129|3.084197|2.136923|3.692034|2.776450|1.876473|1.640348|1.519623|1.861183|1.282389|1.170650|2.036667|1.201483|1.324431|2.351101|4.028241|3.180619|2.212283|2.162528|0.301685|0.500000|
|17.565663|8.707295|5.481726|6.685005|6.693772|6.150014|3.858427|7.119383|2.962822|2.733314|3.845940|2.801376|2.694201|2.660926|3.710826|2.446296|4.112261|3.198889|2.112396|1.819877|1.659677|2.018744|1.379555|1.254162|2.171573|1.287455|1.425578|2.726053|4.515323|3.748216|2.531979|2.599042|0.301436|0.302732|0.500000|
|8.913029|17.491811|8.929849|8.911420|6.898627|6.362627|3.698806|6.350608|2.922511|2.532656|3.473367|2.630696|2.457942|2.313599|3.207438|2.085521|3.561206|2.672784|1.766957|1.570194|1.435168|1.778653|1.216347|1.121730|1.962503|1.166466|1.275707|2.756243|4.715723|3.882091|2.801745|2.638126|0.173517|0.212083|0.213567|0.500000|
|6.835607|8.769407|17.528153|6.841930|4.488803|5.042499|2.973403|4.889907|2.545709|2.304647|3.370631|2.700672|2.684407|2.443991|3.185755|2.258160|4.021855|2.799026|1.870344|1.660447|1.524305|1.879442|1.281279|1.175857|2.077960|1.239053|1.366748|2.787481|5.048100|3.609182|2.566073|2.215475|0.200411|0.172160|0.138986|0.173637|0.500000|
|5.487260|8.750107|17.543332|6.928014|4.588363|5.174541|3.011887|4.909235|2.584191|2.260630|3.197107|2.547932|2.440633|2.211137|2.950254|2.009495|3.535557|2.512150|1.673978|1.507987|1.383966|1.725621|1.178654|1.091455|1.930507|1.150877|1.256772|2.745189|4.990915|3.691395|2.745799|2.309237|0.138937|0.142219|0.122308|0.213312|0.301448|0.500000|
|6.930691|8.771738|17.550082|5.494671|4.033082|4.401847|2.677324|4.543780|2.279400|2.057461|2.918579|2.268872|2.219510|2.073057|2.767347|1.931062|3.403054|2.452662|1.658149|1.482951|1.375196|1.706900|1.174509|1.083184|1.906087|1.128424|1.234518|2.348520|4.188575|3.151424|2.284585|2.053680|0.168086|0.211540|0.141801|0.213556|0.301667|0.301673|0.500000|
|5.481370|8.881225|7.158348|17.495598|8.909016|9.869549|4.818372|7.248062|3.860002|3.146985|4.405126|3.558288|3.200829|2.824169|3.859814|2.431571|4.157855|3.000732|1.931841|1.725645|1.547614|1.920666|1.294557|1.195693|2.110721|1.270667|1.394242|4.013151|7.013236|5.569137|4.072366|3.269850|0.140521|0.123305|0.137599|0.213411|0.175401|0.216578|0.144356|0.500000|
|6.832757|8.826055|6.862956|17.504994|8.877900|9.615542|4.880013|7.479339|3.858847|3.364529|5.036450|4.118094|3.891547|3.432418|4.547243|2.956713|5.065952|3.581262|2.277760|1.984149|1.764802|2.154393|1.442882|1.316663|2.319207|1.399890|1.557969|4.248189|7.276653|5.444566|3.618490|3.098649|0.203993|0.140383|0.165932|0.174110|0.203166|0.169475|0.140159|0.303088|0.500000|
|6.660042|6.611228|4.428480|8.782260|17.635289|12.560938|7.236292|13.020124|4.625219|4.039693|5.581073|3.968104|3.554042|3.461318|5.062884|2.954032|4.782457|3.793735|2.382298|2.046015|1.810208|2.201150|1.478165|1.345556|2.335268|1.402814|1.557454|3.862943|6.013913|5.506128|3.506504|3.759383|0.170718|0.136799|0.228667|0.166546|0.116565|0.110697|0.105383|0.173642|0.212980|0.500000|
|5.551961|6.835048|4.572859|8.820716|17.549648|12.425392|6.761282|11.605819|4.488283|3.599195|4.664936|3.391244|2.960083|2.804848|4.102249|2.408860|3.965841|3.100134|1.984167|1.755915|1.571200|1.944737|1.315091|1.212557|2.113854|1.266491|1.386851|3.595609|5.740606|5.473136|3.807338|3.973271|0.130439|0.124193|0.173833|0.208928|0.111535|0.122368|0.109008|0.210017|0.173522|0.303586|0.500000|
|3.909442|4.715721|3.897138|7.545364|8.996333|26.127589|9.407934|10.876451|7.280488|5.071148|6.953439|5.762354|4.475696|3.795699|5.435909|3.004115|4.937227|3.645308|2.247552|2.005911|1.749005|2.167411|1.437267|1.326496|2.340954|1.426926|1.571739|7.232127|10.815045|11.066186|6.880195|5.141209|0.107108|0.089695|0.109784|0.121039|0.106041|0.110285|0.089532|0.221932|0.202773|0.185139|0.190923|0.500000|
|2.594799|2.620632|2.241483|3.162763|3.968451|6.828159|7.362873|13.656503|8.842176|17.695030|12.596111|5.812886|4.517464|4.977330|10.003370|3.791194|5.546574|5.108516|2.959590|2.638500|2.200940|2.717624|1.767517|1.623518|2.805780|1.726141|1.906730|4.924686|6.685670|7.653414|4.111564|6.852000|0.072803|0.063240|0.078592|0.070207|0.062113|0.060647|0.056346|0.082743|0.089149|0.116027|0.100971|0.124295|0.500000|
|2.239451|2.321618|2.056135|2.804189|3.303223|5.796899|5.554184|8.899020|8.828003|17.572406|12.509630|6.490120|4.749534|4.841016|8.873865|3.628206|5.452742|4.688847|2.753582|2.572162|2.137134|2.697657|1.740216|1.621796|2.843414|1.771428|1.935396|5.864792|7.793345|9.261042|4.826504|7.307799|0.063128|0.055278|0.065762|0.062177|0.057383|0.056721|0.051641|0.076337|0.079840|0.091554|0.084715|0.115750|0.299536|0.500000|
|2.601668|2.671072|2.530306|3.243923|3.216404|5.087316|3.604659|5.557857|3.845951|4.170856|8.047397|8.680821|17.848709|8.548993|7.914842|6.418416|11.793243|6.075994|3.536996|3.170520|2.599574|3.147800|1.986292|1.796988|3.245602|2.057518|2.369827|6.282617|11.199297|5.986378|3.512714|2.971003|0.079551|0.063635|0.071312|0.066337|0.076493|0.068639|0.062131|0.086972|0.106069|0.089632|0.076176|0.113229|0.100593|0.106442|0.500000|
|2.269417|2.146504|1.936194|2.417699|2.652623|3.927327|3.174024|5.702009|3.238836|4.172110|7.077266|4.307726|4.883010|7.632113|10.994034|9.467898|10.879164|26.073596|8.971627|6.288272|4.351201|4.769386|2.879769|2.459181|4.154566|2.617502|3.152462|3.240618|5.054844|4.039781|2.418533|2.726989|0.067862|0.056831|0.066604|0.055422|0.056138|0.051039|0.049737|0.061903|0.072948|0.080947|0.066058|0.076813|0.121955|0.107600|0.114133|0.500000|
|2.100435|1.952134|1.828359|2.114977|2.182795|3.081960|2.328325|4.114789|2.309389|2.671025|4.368815|3.081520|3.724687|4.720291|5.496383|7.343638|13.354252|12.606323|17.615923|8.834465|6.899485|6.250626|3.721933|2.932701|4.973459|3.096821|4.086629|2.499890|4.174296|3.052125|1.923831|1.995392|0.064435|0.053846|0.059802|0.049814|0.054203|0.047798|0.047658|0.054298|0.064861|0.065864|0.054646|0.061718|0.075108|0.070058|0.099852|0.181802|0.500000|
|2.031300|1.878678|1.729675|2.029080|2.155427|3.044222|2.366919|4.302789|2.344881|2.775469|4.375841|2.915957|3.315810|4.305965|5.607317|5.832640|8.977876|12.619819|17.559035|8.813395|6.865951|6.336732|3.850728|3.025346|4.900319|2.993044|3.783805|2.379224|3.887668|2.998194|1.885658|2.060251|0.061152|0.052176|0.059064|0.048616|0.050412|0.045265|0.045296|0.051974|0.060927|0.065745|0.054652|0.059848|0.080847|0.073071|0.085149|0.227028|0.302779|0.500000|
|1.707073|1.631679|1.522036|1.784233|1.890080|2.751825|2.163101|3.851263|2.259475|2.720615|4.232583|2.848456|3.214067|4.053564|5.290684|5.194197|8.264631|9.450585|8.836808|17.538043|8.895393|9.687595|4.833207|3.901746|6.413942|4.270047|5.620707|2.349290|3.871938|2.949302|1.867031|2.021439|0.050600|0.043975|0.049123|0.042635|0.044163|0.040580|0.039750|0.046839|0.053164|0.055923|0.048394|0.055163|0.076880|0.075483|0.083073|0.179599|0.173447|0.211673|0.500000|
|1.755561|1.687099|1.594940|1.851891|1.919485|2.797433|2.147754|3.738030|2.243309|2.643184|4.267944|3.031095|3.622745|4.455663|5.259414|6.294511|11.484863|9.621037|8.948930|17.582612|8.786693|9.202349|4.524691|3.668134|6.507295|4.529977|6.654140|2.484522|4.184779|3.021662|1.915538|1.971863|0.052666|0.045145|0.049779|0.043632|0.046854|0.042559|0.041482|0.048776|0.056045|0.056326|0.048645|0.056982|0.072445|0.072733|0.097546|0.156780|0.213203|0.174344|0.302525|0.500000|
|1.642328|1.548269|1.476738|1.649991|1.689550|2.382375|1.801081|3.188570|1.820184|2.066486|3.211817|2.291704|2.645497|3.085524|3.793148|4.038952|7.644936|6.284413|6.846168|8.820769|17.398372|12.269481|6.846636|4.569744|7.600451|4.656266|7.151973|1.956589|3.336933|2.432761|1.580454|1.630500|0.049401|0.042958|0.046454|0.040133|0.043425|0.039080|0.038995|0.043206|0.049605|0.049950|0.043268|0.048122|0.057831|0.056071|0.072773|0.109258|0.205763|0.168416|0.173598|0.211817|0.500000|
|1.621348|1.520909|1.432075|1.618347|1.687458|2.377780|1.828248|3.292730|1.844216|2.121595|3.229498|2.230235|2.498560|2.980403|3.852807|3.759889|6.526475|6.381416|7.057277|8.921668|17.538973|12.616674|7.613382|4.852896|7.221003|4.244841|5.713990|1.903077|3.193513|2.412423|1.562885|1.670046|0.048285|0.042423|0.046485|0.039745|0.041668|0.037864|0.037905|0.042234|0.048097|0.050269|0.043528|0.047450|0.060608|0.057707|0.066751|0.118603|0.175590|0.211751|0.212049|0.173822|0.302789|0.500000|
|1.346741|1.278280|1.227711|1.345600|1.377672|1.933685|1.464791|2.609218|1.487128|1.661435|2.486753|1.772451|1.966988|2.206639|2.825587|2.634659|4.847332|3.975006|3.683557|4.544851|7.030999|12.244124|17.406998|8.886701|12.504196|5.884087|7.073375|1.565820|2.690552|1.987143|1.318842|1.368248|0.039889|0.035681|0.038089|0.033561|0.035754|0.032720|0.032739|0.035595|0.039801|0.040344|0.035868|0.039071|0.046650|0.045785|0.054183|0.074792|0.102625|0.100750|0.114875|0.116211|0.200641|0.186006|0.500000|
|1.362384|1.289700|1.225642|1.360243|1.411685|1.985243|1.523059|2.742301|1.547381|1.748790|2.587823|1.805462|1.974589|2.256033|2.966252|2.664156|4.702529|4.190884|3.895860|4.827957|7.262534|12.473881|17.554555|8.908388|10.171002|5.061488|5.737387|1.587590|2.693730|2.037358|1.345920|1.432607|0.040114|0.036022|0.038906|0.034023|0.035454|0.032641|0.032672|0.035882|0.039983|0.041556|0.036887|0.039795|0.049735|0.048319|0.053350|0.081282|0.101976|0.112758|0.132240|0.114465|0.168783|0.235593|0.300645|0.500000|
|1.170685|1.121178|1.077292|1.178755|1.212856|1.708720|1.302568|2.326525|1.334610|1.484044|2.170328|1.539776|1.667855|1.842433|2.417565|2.102844|3.784953|3.134827|2.705726|3.268144|4.184924|7.679315|8.842368|17.601223|16.910323|5.892320|5.059364|1.384095|2.380096|1.780771|1.195092|1.250433|0.034267|0.031132|0.033182|0.029712|0.031114|0.028910|0.028807|0.031426|0.034493|0.035258|0.031896|0.034539|0.041705|0.041463|0.045693|0.061161|0.072798|0.075121|0.090492|0.085707|0.108860|0.115454|0.217260|0.210939|0.500000|
|1.217347|1.170527|1.117407|1.241727|1.288815|1.833726|1.412048|2.523011|1.462388|1.649269|2.408247|1.690292|1.824830|2.041063|2.704028|2.325066|4.106367|3.518845|3.013925|3.825368|4.712731|9.538438|8.882138|17.497624|16.552819|7.290846|5.909747|1.507999|2.573907|1.942775|1.295200|1.371412|0.035559|0.032179|0.034655|0.031048|0.032199|0.030045|0.029737|0.033127|0.036313|0.037464|0.033855|0.037032|0.046387|0.046491|0.049452|0.069442|0.078054|0.083251|0.112132|0.099329|0.112688|0.127728|0.173988|0.217594|0.300174|0.500000|
|1.232478|1.201696|1.163755|1.286106|1.311765|1.885236|1.430016|2.495419|1.500748|1.675034|2.502351|1.823077|2.016898|2.183237|2.770621|2.498482|4.663028|3.516795|2.902864|3.728613|4.168387|7.681304|5.066045|5.893594|16.912253|17.604030|8.847525|1.635148|2.854152|2.056066|1.376442|1.389202|0.036248|0.032460|0.034594|0.031638|0.033860|0.031502|0.030784|0.034638|0.038021|0.037644|0.034174|0.038756|0.045779|0.047444|0.056363|0.066819|0.078607|0.074029|0.101073|0.112556|0.111526|0.098001|0.132002|0.110756|0.132300|0.147693|0.500000|
|1.258180|1.223993|1.173448|1.314426|1.357958|1.959901|1.506364|2.649368|1.588369|1.800675|2.667685|1.901278|2.079153|2.302549|2.987876|2.626054|4.721216|3.831522|3.173293|4.255103|4.694189|9.528809|5.909328|7.288498|16.553693|17.498524|8.880215|1.690529|2.907480|2.146100|1.426419|1.477557|0.036857|0.033044|0.035603|0.032334|0.033959|0.031728|0.031006|0.035296|0.038685|0.039141|0.035449|0.040013|0.049661|0.051349|0.056864|0.074294|0.082207|0.082296|0.124132|0.122466|0.114377|0.112432|0.134696|0.132340|0.147680|0.217505|0.300213|0.500000|
|1.465162|1.420711|1.362082|1.539249|1.580321|2.289370|1.746683|3.040705|1.836245|2.101994|3.242736|2.343715|2.679972|3.027593|3.737056|3.701297|6.952692|5.308077|4.580036|6.954594|7.135032|12.423096|5.731944|5.060189|10.180134|8.936310|17.596831|2.024387|3.485918|2.503090|1.634928|1.661925|0.043485|0.038172|0.041287|0.037095|0.039831|0.036653|0.035735|0.041087|0.046005|0.045746|0.040663|0.046947|0.057390|0.059079|0.074140|0.096697|0.120516|0.108735|0.175804|0.239851|0.178746|0.143654|0.143286|0.127735|0.110710|0.132407|0.211830|0.218063|0.500000|
|1.406258|1.353119|1.307671|1.445181|1.468330|2.092389|1.577344|2.758610|1.628168|1.825983|2.793469|2.035869|2.318270|2.570821|3.175289|3.130992|6.041758|4.475996|4.010527|5.381604|6.992577|12.264671|7.085690|5.879959|12.484238|8.879480|17.408269|1.785720|3.102222|2.219354|1.466291|1.479830|0.041866|0.036950|0.039446|0.035303|0.038356|0.035057|0.034558|0.038489|0.043179|0.042595|0.037898|0.042833|0.050193|0.050681|0.065077|0.081392|0.113420|0.099188|0.128857|0.163058|0.211971|0.145449|0.208418|0.143570|0.131839|0.134718|0.217162|0.173907|0.301050|0.500000|
|2.415225|2.785209|2.610603|3.540889|3.661923|6.572794|4.538972|6.325377|5.582159|4.231858|5.562505|4.876857|3.821679|3.135574|4.383925|2.539764|4.287687|3.071892|1.934953|1.818159|1.592502|2.031505|1.344050|1.266129|2.269089|1.395487|1.507046|7.821228|15.182170|12.550207|17.709629|4.881922|0.067000|0.059658|0.066663|0.074636|0.072330|0.077292|0.063382|0.110826|0.098930|0.088596|0.094534|0.168452|0.097300|0.114203|0.101719|0.064128|0.052657|0.050772|0.050622|0.052800|0.043571|0.042577|0.036368|0.036787|0.032898|0.035520|0.038418|0.039437|0.045433|0.040854|0.500000|
|2.225431|2.505960|2.290067|3.092268|3.424916|6.150615|4.800550|6.880486|6.619566|4.766069|5.544902|4.337231|3.354820|2.939572|4.339897|2.392065|3.948979|2.983425|1.880228|1.777782|1.556857|1.997847|1.324954|1.254096|2.233695|1.370438|1.468948|6.022442|9.640939|12.333908|17.617609|7.125723|0.060899|0.055382|0.062988|0.068868|0.062422|0.066764|0.056712|0.093346|0.083946|0.084639|0.092043|0.141072|0.109630|0.135474|0.085838|0.063664|0.050371|0.049928|0.050309|0.051051|0.042115|0.041930|0.035587|0.036480|0.032595|0.035466|0.037522|0.039080|0.044154|0.039453|0.301441|0.500000|
|2.712385|3.198756|2.863480|4.160143|4.633672|8.790275|6.008807|8.046389|6.827144|4.483152|5.450207|4.357518|3.401508|2.947484|4.292424|2.403592|3.989304|2.982193|1.880957|1.742957|1.534799|1.947302|1.297840|1.218693|2.162726|1.318526|1.424357|6.113146|9.905509|12.279279|17.561927|6.414692|0.073028|0.066379|0.076257|0.088395|0.076631|0.084860|0.069276|0.132277|0.108575|0.106660|0.124880|0.218470|0.107139|0.115180|0.087869|0.063250|0.051016|0.050190|0.048722|0.049759|0.041880|0.041541|0.035094|0.035840|0.031791|0.034258|0.036032|0.037293|0.042551|0.038569|0.301103|0.300802|0.500000|
|2.481509|2.747720|2.376592|3.358648|4.170496|7.515276|6.998350|10.658999|8.714237|5.544817|5.655737|3.891544|3.051092|2.871263|4.497796|2.357440|3.794121|3.049412|1.918139|1.778847|1.562336|1.986636|1.326808|1.247836|2.189969|1.330436|1.430612|4.569821|6.774939|9.233250|7.121720|17.608695|0.066168|0.061350|0.073058|0.077794|0.063200|0.067726|0.059382|0.096944|0.087032|0.104050|0.119075|0.146617|0.141630|0.144934|0.075656|0.066822|0.050929|0.052129|0.050724|0.049892|0.042001|0.042789|0.035533|0.037007|0.032545|0.035422|0.036002|0.038008|0.042556|0.038298|0.141368|0.212946|0.216205|0.500000|
|2.165293|2.330084|2.064185|2.804267|3.333462|5.890258|5.532929|8.688943|8.792410|6.959846|6.488542|4.287572|3.301266|3.147851|5.062733|2.548452|4.051076|3.304376|2.056872|1.939256|1.681312|2.153743|1.424623|1.345744|2.367238|1.451140|1.555579|4.873780|7.033859|9.576570|6.473328|17.582538|0.059162|0.053927|0.063358|0.064467|0.056146|0.058313|0.051942|0.079582|0.075978|0.087224|0.090768|0.118959|0.164614|0.217931|0.080350|0.073170|0.053796|0.055461|0.056091|0.054692|0.044735|0.045764|0.037843|0.039616|0.034876|0.038453|0.039239|0.041831|0.046678|0.041237|0.135845|0.218455|0.158147|0.300657|0.500000|
|2.408994|2.545040|2.180551|3.038049|3.859015|6.654699|7.094168|12.991631|8.887849|7.242367|6.457223|3.980767|3.151238|3.142759|5.231726|2.575020|4.033380|3.426675|2.130702|1.965648|1.710037|2.165723|1.441001|1.349974|2.348232|1.427458|1.539453|4.164607|5.999396|7.623155|4.868988|17.629047|0.064944|0.059635|0.072561|0.071250|0.058637|0.060588|0.055110|0.083416|0.080607|0.103903|0.107769|0.122132|0.211166|0.187853|0.075928|0.077315|0.055560|0.058561|0.056865|0.054419|0.045436|0.047182|0.038292|0.040475|0.035097|0.038569|0.038282|0.041039|0.045786|0.040852|0.106634|0.141421|0.134592|0.303202|0.300046|0.500000|
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