Version2.4
2021-06-07T07:50:24Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
27-Jun-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCOc1ccc(cc1OCC)[C@@H]2C(=C(C(=O)N2CCCn3ccnc3)[O-])C(=O)c4ccc(cc4)Cl C09464491
RHF
6-31G(d)
(6D,7F)
CCOc1ccc(cc1OCC)[C@@H]2C(=C(C(=O)N2CCCn3ccnc3)[O-])C(=O)c4ccc(cc4)Cl
C01[X(C27H27Cl1N3O5)]
183
C1
598
CCOc1cc(ccc1OCC)[C@H]1N(CCCn2cncc2)C(=O)C(=C1C(=O)c1ccc(cc1)Cl)[O-]
CCOc1cc(ccc1OCC)[C@H]1N(CCCn2cncc2)C(=O)C(=C1C(=O)c1ccc(cc1)Cl)[O-]
CCOc1ccc(cc1OCC)[C@H]2N(CCCn3ccnc3)C(=O)C(=C2C(=O)c4ccc(Cl)cc4)[O-]
InChIKey=MEWYSNOZHBLNPL-XMMPIXPASA-M
InChI=1S/C27H28ClN3O5/c1-3-35-21-11-8-19(16-22(21)36-4-2)24-23(25(32)18-6-9-20(28)10-7-18)26(33)27(34)31(24)14-5-13-30-15-12-29-17-30/h6-12,15-17,24,33H,3-5,13-14H2,1-2H3/p-1/t24-/m1/s1
InChI=1/C27H28ClN3O5/c1-3-35-21-11-8-19(16-22(21)36-4-2)24-23(25(32)18-6-9-20(28)10-7-18)26(33)27(34)31(24)14-5-13-30-15-12-29-17-30/h6-12,15-17,24,33H,3-5,13-14H2,1-2H3/p-1/t24-/m1/s1/fC27H27ClN3O5/h33h/q-1
CCOc1ccc(cc1OCC)[C@@H]2C(=C(C(=O)N2CCCn3ccnc3)[O-])C(=O)c4ccc(cc4)Cl
C01[X(C27H27Cl1N3O5)]
183
C01
598
CCOc1cc(ccc1OCC)[C@H]1N(CCCn2cncc2)C(=O)C(=C1C(=O)c1ccc(cc1)Cl)[O-]
CCO[C]1[CH][C]([CH][CH][C]1OCC)[C@H]1N(CCC[N]2[CH][N][CH]=C2)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]([CH][CH]1)Cl)=O
CCO[C]1[CH][CH][C]([CH][C]1OCC)[C@@H]2[C](C(=O)[C]3[CH][CH][C](Cl)[CH][CH]3)C(=O)C(=O)N2CCCN4[CH][N]C=C4
InChIKey=KBLJJIVGRAUFDS-XMMPIXPASA-N
InChI=1S/C27H27ClN3O5/c1-3-35-21-11-8-19(16-22(21)36-4-2)24-23(25(32)18-6-9-20(28)10-7-18)26(33)27(34)31(24)14-5-13-30-15-12-29-17-30/h6-12,15-17,24H,3-5,13-14H2,1-2H3/t24-/m1/s1
InChI=1/C27H27ClN3O5/c1-3-35-21-11-8-19(16-22(21)36-4-2)24-23(25(32)18-6-9-20(28)10-7-18)26(33)27(34)31(24)14-5-13-30-15-12-29-17-30/h6-12,15-17,24H,3-5,13-14H2,1-2H3/t24-/m1/s1
3978.7889918205
-2035.325681
1-A
21433.2234
134
464
598
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9.89452
5.9352 -13.1507 -8.8363
16.9189
|XX|YY|ZZ|XY|XZ|YZ|
-297.2937 -274.5846 -268.2485 -0.0908 13.2943 -43.5899
|XX|YY|ZZ|XY|XZ|YZ|
-17.2514 5.4577 11.7937 -0.0908 13.2943 -43.5899
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
536.8651 -185.6325 -128.2524 -26.5143 -35.8813 171.6984 99.8842 -188.9494 -100.0985 57.2820
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-19756.0610 -7985.7010 -6772.0993 -331.8859 -1192.0886 -221.6419 -519.7966 449.1203 -414.9170 -4023.8917 -4257.6268 -2719.1157 -271.9946 127.5474 -81.1300
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
10.2809 12.2079 15.5718 21.1972 23.1977 31.0491 40.9652 49.7078 53.7290 56.1538 64.9587 67.7591 81.6523 100.2052 103.6906 107.9970 109.6509 111.3113 126.9197 135.1550 151.8330 184.1205 195.9549 217.4029 234.8846 260.7445 269.8304 274.3091 276.8197 284.4766 292.0854 326.7920 336.8993 343.9966 356.1925 357.3167 369.2721 375.8085 396.7993 431.5139 437.3315 460.6998 471.4466 499.3800 521.4262 526.6053 588.9437 603.5451 618.8431 637.8395 648.7113 677.7901 683.4654 690.7124 692.9995 731.3130 748.2418 782.2081 791.4520 801.6019 803.2489 817.7021 839.9712 847.4074 853.2655 864.0845 870.6079 889.1246 900.4676 903.6474 912.9455 926.1666 941.1121 944.6397 959.9162 964.7708 987.0367 991.9082 996.9327 998.6710 1014.5496 1056.0672 1066.1480 1075.9610 1088.6741 1101.8446 1105.3277 1113.0892 1127.1368 1149.3588 1153.5969 1164.5283 1177.4956 1185.5633 1194.4673 1201.3994 1214.1670 1223.1370 1226.4274 1238.9739 1258.5964 1263.9775 1276.7255 1282.3136 1293.1459 1298.3075 1300.5262 1301.3213 1310.5685 1348.9424 1373.5807 1375.5224 1379.4984 1389.3230 1412.3010 1427.2321 1430.5795 1431.2818 1436.1610 1440.5232 1441.9220 1445.9563 1482.9194 1495.7932 1525.1951 1532.4566 1540.3145 1543.1446 1544.6208 1547.5662 1552.8137 1572.7091 1585.8900 1586.3038 1596.0456 1604.6108 1628.6898 1629.1378 1634.4932 1636.4342 1645.1368 1646.1272 1652.6909 1664.6522 1681.4598 1683.1730 1693.2378 1707.0207 1724.1491 1761.5465 1791.2489 1797.4552 1808.5339 1813.3846 1947.3391 1962.0122 3162.5554 3190.2094 3193.3838 3210.5904 3211.5446 3216.5486 3223.8575 3226.2340 3231.2761 3244.8081 3260.7616 3273.6951 3273.8525 3275.0485 3290.9356 3291.4485 3291.8081 3374.4164 3382.3194 3383.9142 3392.6894 3394.1825 3401.2713 3402.9050 3432.4018 3436.2945 3463.0139
6.4134 6.5785 5.0496 4.2769 4.9783 5.7737 5.4042 4.0720 7.5902 4.9243 5.1224 4.6552 5.7214 2.4824 8.1683 2.0229 1.9305 2.2045 4.7219 5.6320 7.4659 5.3749 7.4688 6.0694 5.0585 3.7611 2.5538 3.1705 1.2922 2.0879 7.9201 4.7599 4.0608 4.7506 4.6418 4.7456 2.9426 6.9998 6.1187 3.9147 5.0287 3.1071 5.6699 7.4994 3.4273 4.8588 9.0082 5.0621 4.5022 6.3782 5.3006 6.8210 4.9942 5.3471 4.0430 3.4164 5.7503 2.9098 4.8280 2.0414 2.6609 2.8828 1.2491 5.1198 3.6791 4.1726 4.8422 4.7395 1.1326 1.1111 5.1396 1.5222 1.4335 1.3104 1.9227 1.3771 2.2909 1.4001 1.5985 6.2823 2.2503 2.9864 1.4199 3.3470 1.6245 1.4595 3.1881 3.1503 3.3883 3.7130 4.2696 3.2585 2.7985 2.3004 2.3284 1.3954 2.4758 3.1583 1.9947 2.4514 1.8389 2.4012 3.6979 2.0167 1.6066 1.5317 1.5344 1.5227 2.4672 6.3857 1.8321 2.2959 3.9945 2.3559 1.2933 1.5385 1.3660 1.1388 1.2599 1.3585 1.2938 2.6910 1.7113 1.6143 4.0198 2.6043 1.6470 1.2407 1.2351 2.6896 2.2593 1.5530 1.4034 1.4225 2.5431 3.4991 1.0420 1.0420 1.1529 1.1275 1.0556 1.0566 1.1296 2.3424 1.1932 1.1038 3.0937 2.4645 3.9791 6.8168 6.5582 5.6280 11.5386 5.8867 12.7833 11.9789 1.0833 1.0553 1.0609 1.0390 1.0388 1.0662 1.0624 1.1085 1.0655 1.1023 1.0962 1.1008 1.1043 1.1016 1.1048 1.1049 1.1064 1.0892 1.0890 1.0901 1.0958 1.0901 1.0943 1.0956 1.0919 1.0978 1.1068
0.0004 0.0006 0.0007 0.0011 0.0016 0.0033 0.0053 0.0059 0.0129 0.0091 0.0127 0.0126 0.0225 0.0147 0.0517 0.0139 0.0137 0.0161 0.0448 0.0606 0.1014 0.1074 0.1690 0.1690 0.1644 0.1507 0.1096 0.1406 0.0583 0.0996 0.3981 0.2995 0.2716 0.3312 0.3470 0.3570 0.2364 0.5825 0.5676 0.4295 0.5667 0.3886 0.7425 1.1019 0.5490 0.7939 1.8409 1.0864 1.0159 1.5289 1.3143 1.8462 1.3745 1.5030 1.1440 1.0765 1.8968 1.0490 1.7818 0.7729 1.0115 1.1357 0.5193 2.1661 1.5782 1.8356 2.1624 2.2076 0.5411 0.5346 2.5239 0.7693 0.7480 0.6889 1.0438 0.7552 1.3150 0.8116 0.9361 3.6916 1.3647 1.9623 0.9509 2.2829 1.1344 1.0440 2.2949 2.2997 2.5362 2.8899 3.3477 2.6036 2.2861 1.9051 1.9573 1.1867 2.1504 2.7839 1.7677 2.2171 1.7162 2.2602 3.5514 1.9538 1.5829 1.5211 1.5291 1.5193 2.4967 6.8462 2.0367 2.5594 4.4787 2.6793 1.5198 1.8465 1.6471 1.3745 1.5310 1.6610 1.5848 3.3150 2.2173 2.1281 5.5094 3.6034 2.3022 1.7407 1.7362 3.7953 3.2096 2.2632 2.0796 2.1090 3.8169 5.3082 1.6285 1.6294 1.8147 1.7789 1.6833 1.6869 1.8179 3.8243 1.9876 1.8424 5.2259 4.2311 6.9692 12.4629 12.3978 10.7132 22.2360 11.4052 28.5612 27.1689 6.3839 6.3281 6.3744 6.3104 6.3124 6.4992 6.5058 6.7978 6.5544 6.8381 6.8672 6.9509 6.9736 6.9619 7.0499 7.0527 7.0637 7.3075 7.3404 7.3543 7.4312 7.3992 7.4589 7.4749 7.5790 7.6379 7.8203
0.6624 0.2036 0.1894 0.2063 0.8206 1.3828 1.1120 4.5193 3.9321 2.8993 1.7917 2.7803 0.8689 1.5311 0.9756 0.4418 1.7375 0.5054 0.1067 0.2636 3.9739 1.2713 1.7780 0.4834 2.8033 0.8127 0.3156 4.0975 0.3729 0.5931 1.9688 1.1033 2.3689 0.5481 0.3104 0.5111 0.5166 7.4362 1.2734 1.3154 5.1781 2.0124 18.8711 21.4022 3.9449 5.9114 37.4457 3.7321 0.2550 5.9819 6.8096 26.8608 13.2197 6.8282 3.8262 22.9632 18.4146 6.8702 1.1594 6.2585 6.2618 8.2304 28.3777 48.6654 17.5430 6.6305 80.6522 39.5557 1.3492 0.5131 20.7794 10.4230 8.6887 2.6505 27.3820 9.7661 4.4026 1.2589 19.9501 15.3021 6.0468 9.7881 2.3773 48.3666 9.1826 7.5536 23.4153 5.1494 23.2380 5.7444 10.5654 40.9777 27.9708 26.2991 33.7111 39.7217 5.3604 23.8629 30.2060 8.5412 13.8942 3.5587 8.7193 201.2628 25.0000 7.1538 1.8275 3.4972 44.3107 97.1592 126.0094 120.5715 223.1529 59.4351 9.7910 38.7106 53.2627 14.7711 34.0867 7.6071 1.3067 257.0424 83.0794 30.1917 4.5658 603.4405 64.8813 12.6631 12.4959 191.7400 10.8904 31.6088 60.3985 126.6858 136.4318 372.9075 0.2361 4.7792 35.2002 6.5367 0.9789 4.8460 11.2265 8.6086 54.4790 8.5655 59.9715 189.2107 64.3906 7.0990 19.5604 14.5438 448.6642 35.1879 693.0094 626.3585 57.0176 32.4443 40.3957 44.6095 33.7118 15.1942 5.3226 41.4783 69.5122 20.1529 8.2069 59.8047 1.4313 33.8396 25.4727 80.6077 47.0528 7.5917 12.2178 4.5876 13.3323 15.2180 14.3737 7.2759 14.8475 3.1113 6.9195
1.4822 1.4950 0.7495 2.6132 0.8388 0.9162 2.8377 1.5748 2.3196 1.7092 7.8552 2.4174 0.3209 0.5030 0.2051 0.1175 0.3554 0.2733 0.5142 1.6857 0.4935 1.4959 0.8074 3.8690 0.4684 0.9613 3.0483 3.5577 0.5035 1.1997 1.4245 1.6074 2.7980 1.2567 1.1238 0.8446 0.2524 1.6956 2.2909 1.4449 2.6748 0.5447 2.7432 1.7903 1.2584 0.9793 0.3586 2.3168 3.4662 1.7595 0.4696 2.6097 1.1094 3.6860 1.8398 0.4151 4.6452 1.1255 2.1188 4.4929 4.5297 3.1857 1.5438 5.8335 3.6466 8.1030 5.4192 21.2666 1.0930 0.3300 1.3594 3.5755 2.7140 1.2577 1.0106 0.1985 6.7399 1.3331 2.9491 3.9587 5.7726 3.5348 2.1002 3.5505 1.8683 0.4222 2.6779 2.2970 5.9310 7.0222 12.7030 0.5598 21.5407 2.8681 9.0280 14.3241 4.3384 10.3979 6.1816 1.7424 3.2908 4.3171 2.5709 4.3265 1.2927 4.0411 1.4922 1.6517 14.4550 9.6762 5.9062 40.8648 1.1768 3.1351 1.7566 4.8861 9.8040 12.5941 4.6871 12.1496 1.1715 14.2450 17.2425 7.1831 20.1210 16.0035 4.1671 0.1158 1.0357 2.8239 10.0965 2.6043 3.2894 4.3354 0.7290 12.1911 22.2459 20.0386 48.7660 0.7149 26.1653 9.3559 1.5712 0.3450 4.6075 8.5316 6.2468 5.3033 1.2197 4.1909 8.1033 51.2283 74.5233 66.3734 62.1116 45.1909 30.7415 32.3724 42.9669 114.5706 176.5553 58.9578 5.0096 55.8228 115.0697 79.5511 71.4026 73.6337 1.3405 76.9040 19.1964 53.5794 22.2431 34.7589 32.3726 55.0139 87.4385 21.5713 115.5800 107.1071 77.9681 53.8795 82.4372
0.7431 0.7420 0.7399 0.7328 0.7438 0.7099 0.7299 0.7034 0.7496 0.7500 0.7422 0.7499 0.3636 0.6989 0.6782 0.6633 0.7475 0.7433 0.7419 0.7500 0.7277 0.6399 0.7477 0.2108 0.4958 0.7486 0.1320 0.3724 0.4885 0.5159 0.6077 0.2105 0.2738 0.4984 0.2781 0.5832 0.1375 0.2302 0.7225 0.3422 0.7107 0.6175 0.6320 0.2911 0.7311 0.4886 0.5801 0.5657 0.6238 0.7495 0.6280 0.6696 0.7075 0.7266 0.5512 0.7134 0.0682 0.5059 0.3497 0.0490 0.1499 0.3922 0.7013 0.4170 0.6112 0.3005 0.2035 0.0179 0.4230 0.5115 0.3701 0.1880 0.5856 0.6352 0.1197 0.6482 0.6122 0.6900 0.5574 0.6874 0.6648 0.2573 0.7243 0.7458 0.6857 0.2498 0.7487 0.2937 0.3231 0.2529 0.1228 0.4583 0.2920 0.0892 0.1169 0.4978 0.0631 0.3354 0.7453 0.7411 0.7486 0.1671 0.3015 0.0780 0.7486 0.2547 0.3270 0.6262 0.0228 0.2011 0.2564 0.3588 0.3038 0.4567 0.3942 0.5249 0.7499 0.7492 0.7404 0.3997 0.7039 0.0826 0.6149 0.4453 0.2602 0.6078 0.6652 0.6706 0.4192 0.7437 0.1942 0.5590 0.7472 0.7035 0.6430 0.3815 0.7465 0.7452 0.5132 0.1948 0.7478 0.6204 0.7427 0.0760 0.1934 0.7498 0.3171 0.2400 0.3322 0.6301 0.6806 0.4351 0.7273 0.4893 0.2685 0.3053 0.2066 0.3066 0.2979 0.0359 0.0103 0.0835 0.1752 0.7392 0.1024 0.6135 0.7379 0.7454 0.5708 0.7481 0.7491 0.7492 0.5081 0.7364 0.7374 0.6173 0.1510 0.2340 0.1600 0.1624 0.5767 0.2261 0.1143
0.8526 0.8519 0.8505 0.8458 0.8531 0.8304 0.8439 0.8259 0.8569 0.8571 0.8520 0.8571 0.5332 0.8228 0.8082 0.7975 0.8555 0.8528 0.8518 0.8571 0.8424 0.7804 0.8557 0.3482 0.6629 0.8562 0.2332 0.5427 0.6564 0.6807 0.7560 0.3478 0.4299 0.6652 0.4352 0.7368 0.2417 0.3742 0.8389 0.5099 0.8309 0.7635 0.7745 0.4509 0.8447 0.6565 0.7343 0.7226 0.7683 0.8568 0.7715 0.8021 0.8287 0.8417 0.7107 0.8327 0.1277 0.6719 0.5182 0.0934 0.2607 0.5634 0.8244 0.5886 0.7587 0.4622 0.3382 0.0351 0.5945 0.6768 0.5402 0.3165 0.7387 0.7769 0.2139 0.7866 0.7595 0.8165 0.7158 0.8147 0.7987 0.4093 0.8401 0.8544 0.8136 0.3997 0.8563 0.4541 0.4884 0.4037 0.2188 0.6285 0.4520 0.1637 0.2094 0.6647 0.1187 0.5023 0.8541 0.8513 0.8562 0.2863 0.4633 0.1448 0.8562 0.4060 0.4928 0.7701 0.0445 0.3348 0.4081 0.5281 0.4660 0.6271 0.5655 0.6884 0.8571 0.8566 0.8508 0.5711 0.8262 0.1525 0.7615 0.6162 0.4129 0.7561 0.7989 0.8028 0.5908 0.8530 0.3252 0.7171 0.8553 0.8260 0.7827 0.5523 0.8549 0.8540 0.6783 0.3261 0.8557 0.7658 0.8523 0.1412 0.3241 0.8570 0.4815 0.3871 0.4987 0.7731 0.8100 0.6064 0.8421 0.6570 0.4233 0.4677 0.3424 0.4693 0.4591 0.0693 0.0203 0.1541 0.2982 0.8501 0.1857 0.7604 0.8492 0.8541 0.7268 0.8559 0.8566 0.8566 0.6738 0.8482 0.8488 0.7633 0.2624 0.3792 0.2759 0.2795 0.7316 0.3688 0.2052
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 6 1 6 6 6 8 7 6 6 6 7 6 6 7 6 8 6 8 6 6 6 6 6 6 17 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 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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
18210.0595 29465.9549 30614.2720
0.99952 -0.02566 0.01723 0.02658 0.99811 -0.05547 -0.01578 0.05591 0.99831
1
0.00476 0.00294 0.00283
0.09911 0.06125 0.05895
14.79 17.56 22.40 30.50 33.38 44.67 58.94 71.52 77.30 80.79 93.46 97.49 117.48 144.17 149.19 155.38 157.76 160.15 182.61 194.46 218.45 264.91 281.94 312.79 337.95 375.15 388.23 394.67 398.28 409.30 420.25 470.18 484.72 494.93 512.48 514.10 531.30 540.70 570.91 620.85 629.22 662.84 678.31 718.50 750.22 757.67 847.36 868.37 890.38 917.71 933.35 975.19 983.35 993.78 997.07 1052.20 1076.55 1125.42 1138.72 1153.33 1155.70 1176.49 1208.53 1219.23 1227.66 1243.22 1252.61 1279.25 1295.57 1300.15 1313.52 1332.55 1354.05 1359.13 1381.11 1388.09 1420.13 1427.13 1434.36 1436.86 1459.71 1519.45 1533.95 1548.07 1566.36 1585.31 1590.32 1601.49 1621.70 1653.67 1659.77 1675.50 1694.15 1705.76 1718.57 1728.55 1746.92 1759.82 1764.56 1782.61 1810.84 1818.58 1836.92 1844.96 1860.55 1867.97 1871.17 1872.31 1885.62 1940.83 1976.28 1979.07 1984.79 1998.93 2031.99 2053.47 2058.28 2059.30 2066.32 2072.59 2074.60 2080.41 2133.59 2152.11 2194.42 2204.86 2216.17 2220.24 2222.36 2226.60 2234.15 2262.78 2281.74 2282.34 2296.35 2308.68 2343.32 2343.97 2351.67 2354.46 2366.98 2368.41 2377.85 2395.06 2419.25 2421.71 2436.19 2456.02 2480.67 2534.47 2577.21 2586.14 2602.08 2609.06 2801.79 2822.90 4550.21 4590.00 4594.57 4619.32 4620.70 4627.90 4638.41 4641.83 4649.09 4668.56 4691.51 4710.12 4710.34 4712.06 4734.92 4735.66 4736.18 4855.03 4866.40 4868.70 4881.32 4883.47 4893.67 4896.02 4938.46 4944.06 4982.50
0.538183
0.570614
0.571558
0.466260
-2034.787498
-2034.755067
-2034.754123
-2034.859421
3.531712D-04
MUNgauss
RevisionA2.1
retrievium
07-Jun-2021
DUDE CCOc1ccc(cc1OCC)[C@@H]2C(=C(C(=O)N2CCCn3ccnc3)[O-])C(=O)c4ccc(cc4)Cl C09464491
RHF
6-31G(d)
(6D,10F)
C1
508.163924
|X|Y|Z|
73.352946 68.647872 106.488842
81.242432
26
|36.858105|
|12.564058|36.858105|
|8.103471|13.626480|73.516695|
|5.232401|8.003479|24.980967|36.858105|
|4.405661|6.716511|13.961198|13.785043|36.858105|
|3.339114|4.509236|9.201603|7.901283|13.710925|36.858105|
|2.967850|3.776921|8.145140|6.793202|7.915170|13.808362|36.858105|
|3.196498|3.984837|9.381940|7.929768|6.931544|8.004357|13.663710|36.858105|
|4.077740|5.242492|14.473897|13.612486|7.949865|6.867631|7.853114|13.778747|36.858105|
|4.116157|4.772500|13.044941|8.150913|5.286919|4.617009|5.164984|7.869765|14.071013|73.516695|
|3.217505|3.546846|8.504226|5.250995|3.993316|3.802015|4.503758|6.707556|7.996366|24.163172|36.858105|
|3.131979|3.225807|7.356056|4.092099|3.207068|2.986196|3.336968|4.403970|5.236702|14.392808|12.566496|36.858105|
|2.397598|2.907818|5.953000|4.393508|4.986554|7.501208|12.436371|7.498321|4.980567|6.826352|3.665855|2.838133|36.858105|
|2.269269|2.686996|5.582219|4.005224|4.210344|5.619038|8.994120|7.456522|4.839123|6.974966|3.970555|3.028290|17.499243|0.500000|
|2.202041|2.640477|5.198490|3.672739|4.275661|6.080674|7.379953|5.155112|3.912960|5.606805|3.031435|2.450891|12.518710|0.241356|36.858105|
|2.015274|2.392587|4.568136|3.126233|3.701200|5.037117|5.381084|3.960104|3.202659|4.710242|2.531684|2.109487|7.896424|0.167208|13.456496|36.858105|
|2.027653|2.407015|4.619604|3.166769|3.729321|5.060591|5.480432|4.050088|3.260114|4.792401|2.562381|2.129860|8.065576|0.172661|8.088531|12.367965|36.858105|
|1.873979|2.192662|4.135172|2.753462|3.198334|4.062778|4.199866|3.319988|2.791998|4.212872|2.257091|1.917374|5.427550|0.128072|5.408160|7.715203|15.854182|73.516695|
|2.234083|2.682967|5.326338|3.782111|4.380102|6.223096|7.739882|5.404790|4.056646|5.786060|3.081787|2.480218|13.057667|0.255053|8.195455|8.166652|14.070674|14.951887|53.358707|
|2.221231|2.631768|5.249849|3.639151|4.021964|5.148987|6.127435|4.999663|3.939622|5.795836|3.092440|2.512763|7.453128|0.188703|5.115423|5.120927|7.812034|12.074280|18.042243|36.858105|
|1.946245|2.235787|4.455547|2.973018|3.124888|3.761126|4.524381|4.108077|3.311176|5.164640|2.897310|2.401827|5.620470|0.167311|4.232652|4.225288|5.821058|9.791491|10.457379|12.435387|36.858105|
|1.878579|2.119434|4.190525|2.707587|2.778367|3.158674|3.607136|3.464492|2.975136|4.812177|2.698932|2.304846|4.014033|0.117423|3.195365|3.203465|4.142249|7.423661|6.797891|7.550842|12.475388|36.858105|
|1.674923|1.854110|3.646368|2.306144|2.328631|2.596592|2.952038|2.911742|2.545653|4.248210|2.449900|2.144485|3.291276|0.098983|2.746781|2.745937|3.360527|6.063029|5.216930|4.968242|7.636919|13.107074|53.358707|
|1.636901|1.792339|3.556894|2.228948|2.199521|2.417743|2.784606|2.850528|2.509260|4.298887|2.554982|2.259793|3.057711|0.094849|2.566891|2.494884|2.918878|5.114065|4.553672|4.077232|5.769144|7.537948|18.918373|36.858105|
|1.467239|1.590300|3.114813|1.925437|1.908038|2.080180|2.348401|2.384191|2.133969|3.685300|2.189932|1.981146|2.578504|0.078804|2.248432|2.217310|2.544146|4.537721|3.813284|3.269213|4.355276|5.305204|11.935004|14.089611|36.858105|
|1.406577|1.527983|2.956196|1.826161|1.838958|2.013262|2.233338|2.212673|1.986330|3.386869|1.974708|1.787548|2.472272|0.073769|2.191958|2.218913|2.582282|4.746165|3.763190|3.232533|4.273756|5.290408|11.776205|8.533677|13.925258|53.358707|
|1.510330|1.658238|3.209632|2.003922|2.041045|2.260225|2.506796|2.441649|2.170070|3.638528|2.090223|1.864119|2.799865|0.082576|2.440868|2.500771|3.017081|5.633583|4.429871|3.979524|5.528778|7.598051|19.253498|8.782084|9.028851|20.051597|36.858105|
|1.851037|2.167031|4.050044|2.691057|3.156541|4.028748|4.085476|3.200328|2.706247|4.081112|2.200756|1.876521|5.280119|0.122445|7.885391|15.780777|7.971918|11.706667|7.497560|3.988789|3.461574|2.754794|3.301066|2.213149|2.010249|2.769496|2.267382|73.516695|
|2.178438|2.581003|5.060773|3.490830|3.927014|5.093704|5.859812|4.652783|3.716961|5.476074|3.003441|2.460385|7.291581|0.176352|13.360075|7.567260|5.086081|6.947131|6.989667|3.762700|3.301196|2.634110|3.188040|2.248515|2.002852|2.636093|2.108255|10.988599|36.858105|
|2.048275|2.397335|4.568791|3.046677|3.440776|4.220832|4.438574|3.677266|3.128828|4.734437|2.585139|2.185524|5.102934|0.126120|8.071047|6.404230|4.301663|6.222621|5.554624|3.135379|2.791243|2.293953|2.814763|1.984673|1.797497|2.387718|1.896022|11.019865|15.701942|73.516695|
|2.250160|2.629641|5.316581|3.642516|3.802441|4.603782|5.662881|5.187401|4.120820|6.239001|3.562962|2.866283|6.253751|0.176405|7.520009|4.933878|3.940672|5.629463|5.858564|3.416904|3.111041|2.538394|3.124676|2.267653|2.013133|2.595273|2.045300|7.427511|12.487636|14.614205|36.858105|
|2.417161|2.806251|5.655338|3.771366|3.822574|4.281215|4.848086|4.758943|4.161854|6.472176|3.646501|3.002087|4.663070|0.128245|5.219324|3.848164|3.196884|4.737591|4.712149|2.887019|2.618917|2.219884|2.749473|2.008184|1.797376|2.315991|1.811898|6.081006|7.572523|11.717565|13.701096|36.858105|
|2.377144|2.675525|5.456197|3.491442|3.334020|3.536587|4.012508|4.309327|3.970608|6.643378|3.944702|3.336721|3.785815|0.109212|3.930214|3.070405|2.682610|4.079838|3.995859|2.562920|2.388868|2.073616|2.611007|1.942782|1.747312|2.227254|1.721268|4.921607|5.012288|8.044796|7.884860|13.776101|36.858105|
|2.178841|2.415880|4.977552|3.167865|2.974497|3.185820|3.762543|4.192407|3.756417|6.529246|4.178882|3.537663|3.696474|0.113165|3.685121|2.910204|2.611080|3.995728|3.940650|2.578076|2.482675|2.158232|2.760451|2.092928|1.881656|2.366073|1.811296|4.634757|4.432023|6.913189|6.865663|7.990139|13.765060|36.858105|
|2.047168|2.290843|4.719637|3.072232|2.947005|3.289202|4.072568|4.438278|3.701375|6.257758|4.037413|3.313783|4.316827|0.140977|4.248894|3.285678|2.955420|4.467449|4.511120|2.917194|2.875164|2.436998|3.130278|2.385148|2.129248|2.660394|2.038650|5.132592|4.976384|7.359240|7.878563|6.879818|7.912857|13.804688|36.858105|
|2.079329|2.380156|4.867027|3.273747|3.284023|3.881949|4.984768|4.965058|3.875557|6.141390|3.733674|2.993921|5.809057|0.192034|6.061291|4.305045|3.696897|5.382698|5.643618|3.432180|3.307952|2.687040|3.378242|2.509018|2.220615|2.814327|2.193981|6.496024|7.467469|9.863048|13.729634|7.982289|6.882530|7.990766|13.727817|36.858105|
|2.039165|2.183086|4.456473|2.705013|2.481024|2.558678|2.919045|3.312868|3.160160|5.882555|3.911827|3.648867|2.827005|0.085924|2.763820|2.302238|2.129293|3.348242|3.186774|2.165773|2.125846|1.910318|2.490814|1.919465|1.749396|2.185081|1.648147|3.740484|3.146956|5.120078|4.205228|4.761539|7.011092|10.852155|7.018987|4.759997|448.794386|
|17.539696|8.858102|10.264798|4.238904|3.850148|3.007508|2.648025|2.771948|3.378966|5.951759|2.723083|2.660917|2.189695|0.057314|2.044988|1.900142|1.907314|3.164432|2.813950|2.050531|1.802266|1.744851|2.126243|1.520160|1.372900|1.803637|1.421522|3.139674|2.025584|3.431778|2.063431|2.210481|2.160128|1.976882|1.863688|1.901468|14.889639|0.500000|
|17.572675|8.862969|12.988185|4.870816|4.022330|3.132839|2.851951|3.122598|3.985508|7.425300|3.278407|3.257403|2.323050|0.061717|2.101615|1.931564|1.973121|3.262503|2.981036|2.222531|1.963519|1.924570|2.339322|1.684902|1.507586|1.961182|1.545645|3.144381|2.055037|3.411231|2.128303|2.251335|2.230445|2.086088|1.980429|2.001213|15.835526|0.300129|0.500000|
|17.574875|8.864333|12.981970|4.888676|4.026374|3.141243|2.863897|3.140382|4.014505|7.497370|3.350922|3.350240|2.330892|0.061939|2.159046|1.955201|1.941975|3.174961|2.908725|2.104619|1.866774|1.791903|2.195248|1.590532|1.430020|1.857115|1.455682|3.199547|2.175044|3.646812|2.289235|2.508315|2.517085|2.294047|2.116374|2.118025|17.473742|0.300119|0.301159|0.500000|
|8.853227|17.523892|16.535842|7.072503|6.795539|4.603842|3.742038|3.801469|4.755237|7.479664|3.212940|2.900925|2.912625|0.073891|2.627905|2.432810|2.497526|4.090837|3.775025|2.762718|2.313335|2.212214|2.606178|1.828478|1.620436|2.134876|1.715040|3.920047|2.506850|4.140636|2.492086|2.591426|2.435537|2.226236|2.153063|2.266501|16.084119|0.212720|0.212107|0.173463|0.500000|
|8.848705|17.529110|16.542759|7.135386|6.820297|4.633150|3.771270|3.836223|4.808739|7.558902|3.283017|2.967355|2.929374|0.074304|2.743774|2.481189|2.435937|3.923040|3.632642|2.546423|2.160211|2.017713|2.411945|1.710145|1.525665|2.003067|1.594947|4.029300|2.735476|4.585306|2.763122|3.008524|2.824744|2.485399|2.332001|2.441484|17.814927|0.212487|0.173409|0.212122|0.301349|0.500000|
|4.703673|7.488304|12.534765|8.926233|17.752949|8.959689|5.656534|4.985336|5.644707|7.578720|3.331368|2.808052|4.083617|0.096746|3.720962|3.383929|3.391472|5.331461|5.143448|3.506432|2.771172|2.510726|2.892814|1.998190|1.756088|2.326357|1.892582|5.311537|3.471101|5.639996|3.285154|3.351687|2.945271|2.615595|2.569934|2.838597|17.875413|0.118688|0.115595|0.115344|0.229522|0.227659|0.500000|
|2.986243|3.915410|7.437171|5.641425|8.927779|17.734621|8.950733|5.670994|4.950851|6.513385|3.141175|2.557964|6.960869|0.140553|6.494895|5.925649|5.824583|8.268559|8.778614|5.045418|3.655778|3.049446|3.419872|2.304846|2.007433|2.685947|2.225577|8.464737|5.216758|7.990647|4.306734|3.940069|3.204354|2.881791|2.997280|3.588109|18.702834|0.076931|0.077616|0.077802|0.113866|0.114494|0.217248|0.500000|
|2.801945|3.328215|7.583043|5.644113|4.985100|5.689672|8.951200|17.751690|8.951793|12.618503|7.500818|4.707925|7.026035|0.232937|4.874072|3.745222|3.836849|5.643118|6.933859|4.829534|4.310749|3.608950|4.230044|3.131746|2.591242|3.207052|2.572833|5.418548|4.474027|6.253480|5.291149|4.678097|4.438201|4.661199|5.219508|5.654216|29.450102|0.068172|0.077058|0.077559|0.088208|0.089014|0.108120|0.124758|0.500000|
|2.882079|3.188235|7.393231|4.687049|3.752529|3.717031|4.555616|6.732964|6.966592|16.520246|17.522118|8.861888|3.848173|0.119686|3.078091|2.591657|2.688288|4.221893|4.487245|3.416335|3.282353|3.085253|3.814447|2.969912|2.491548|3.007577|2.342003|3.972962|2.958999|4.484341|3.444133|3.358513|3.534943|3.853173|3.966249|3.733937|28.684835|0.068915|0.082659|0.081350|0.082990|0.081710|0.087113|0.086128|0.231981|0.500000|
|2.974046|3.309863|7.680742|4.893983|3.903470|3.846646|4.675822|6.853762|7.233016|16.538599|17.556005|8.843264|3.892324|0.119096|3.288338|2.675503|2.635318|4.075432|4.279471|3.040772|2.860028|2.592986|3.225954|2.470580|2.135571|2.629277|2.037978|4.128912|3.368247|5.102976|4.226577|4.413487|5.004434|5.476540|5.110346|4.504640|39.760308|0.071022|0.081945|0.086994|0.082921|0.088213|0.090382|0.088861|0.224898|0.301260|0.500000|
|2.662429|2.730476|5.979705|3.389530|2.780802|2.663233|3.007069|3.847352|4.241443|10.259766|8.865322|17.544528|2.660396|0.080241|2.323428|2.008417|2.022731|3.251642|3.179878|2.366595|2.318657|2.231323|2.882759|2.270934|2.007546|2.442444|1.848963|3.193437|2.345721|3.718631|2.754004|2.857023|3.234317|3.573840|3.375063|2.959029|31.225440|0.064313|0.076522|0.078744|0.069297|0.070964|0.068341|0.064497|0.118636|0.213096|0.212288|0.500000|
|3.368459|3.387251|7.639436|4.072748|3.181975|2.902093|3.152261|4.035025|4.924034|12.961396|8.867190|17.577005|2.666057|0.077577|2.360982|2.034756|2.024135|3.241937|3.159946|2.312656|2.185877|2.084583|2.637509|2.019630|1.791187|2.225371|1.705205|3.246299|2.415034|3.866104|2.819831|3.055653|3.458396|3.551062|3.189374|2.873849|30.007549|0.078990|0.095651|0.103880|0.082398|0.087525|0.078519|0.069450|0.115157|0.173568|0.212202|0.300289|0.500000|
|3.243472|3.264102|7.374944|3.959260|3.103481|2.848524|3.117426|4.013801|4.846330|12.986319|8.858518|17.567237|2.653049|0.077757|2.280351|1.998006|2.048880|3.315879|3.242699|2.467075|2.358698|2.316652|2.931426|2.265895|1.985649|2.440792|1.871777|3.170115|2.250681|3.576315|2.547711|2.631703|2.842620|2.968852|2.842819|2.638965|24.274152|0.076261|0.097023|0.094837|0.082630|0.081306|0.076465|0.068191|0.116115|0.212157|0.173331|0.300056|0.301008|0.500000|
|2.483711|2.977190|6.104285|4.328650|4.650339|5.786959|7.058036|6.107411|4.793573|6.893251|3.588148|2.850319|7.086890|0.183437|4.673607|4.374500|5.829986|8.985648|12.589791|17.557151|8.816698|6.877989|6.298058|3.982056|3.147245|4.121141|3.637132|6.180989|3.606989|5.330637|3.413499|2.957785|2.661489|2.672785|2.976255|3.419106|18.135278|0.062806|0.069633|0.064965|0.087046|0.078437|0.108992|0.145539|0.158693|0.111709|0.095433|0.073339|0.072046|0.078392|0.500000|
|2.159822|2.550184|4.944763|3.343397|3.778925|4.675861|4.990267|4.106760|3.449449|5.149696|2.708344|2.260849|5.651906|0.139195|4.401156|4.742441|7.440559|13.551311|12.687729|17.591798|8.862858|6.967361|6.314090|3.690328|3.058504|4.262665|3.915165|6.889201|3.329745|5.114120|2.971038|2.572244|2.288921|2.275256|2.524020|2.926164|15.582058|0.056048|0.060096|0.056285|0.075809|0.068578|0.095181|0.134174|0.107704|0.081694|0.073477|0.059078|0.058417|0.062343|0.302277|0.500000|
|1.786384|2.039431|3.995761|2.633399|2.807344|3.380914|3.940192|3.503371|2.873537|4.514574|2.539589|2.143468|5.077282|0.147644|4.185150|4.436433|6.242163|11.282324|9.579643|8.871163|17.571262|8.866984|9.393214|5.185916|4.243311|5.987490|5.728769|6.606893|3.259327|4.983131|2.991944|2.501178|2.266729|2.349401|2.729546|3.171455|16.155660|0.046373|0.049759|0.047740|0.058562|0.055363|0.070454|0.094398|0.101349|0.078298|0.070655|0.057905|0.054852|0.058220|0.173663|0.212521|0.500000|
|1.953316|2.233307|4.524969|3.029615|3.099876|3.712507|4.707565|4.487623|3.507843|5.540189|3.213108|2.621653|5.958968|0.200813|4.369596|4.092682|5.148957|8.173427|9.415716|8.816610|17.535064|8.862168|9.519368|6.209569|4.542519|5.670972|5.009953|5.930871|3.486784|5.144353|3.416798|2.832211|2.612080|2.780284|3.309639|3.797616|18.984962|0.049897|0.054705|0.052593|0.063159|0.059992|0.075235|0.097473|0.139254|0.103306|0.089160|0.071056|0.065538|0.070592|0.211514|0.173574|0.302599|0.500000|
|2.028023|2.285762|4.579513|2.950140|2.956422|3.281116|3.751076|3.750794|3.279783|5.360637|2.990654|2.543708|3.927662|0.115063|3.062653|2.983657|3.737223|6.503694|6.316107|6.940020|8.809746|17.563370|12.570408|6.974854|4.827782|6.166121|5.848316|4.553409|2.565302|3.962291|2.520998|2.238964|2.112491|2.198369|2.452660|2.660672|15.745490|0.051904|0.058325|0.053533|0.066383|0.059580|0.073586|0.085701|0.108361|0.096745|0.077931|0.067845|0.063132|0.071996|0.207681|0.174252|0.173437|0.209650|0.500000|
|1.831691|2.064743|4.006809|2.562950|2.677936|3.021848|3.307848|3.103727|2.729536|4.397844|2.420622|2.096852|3.629583|0.101744|2.991864|3.102047|4.078763|7.732252|6.326026|6.865322|8.840462|17.583856|12.613458|5.704572|4.546475|6.697777|7.265118|4.829961|2.468439|3.883745|2.334999|2.062825|1.916558|1.967864|2.190911|2.419914|14.033186|0.047675|0.052102|0.048188|0.060603|0.054688|0.068519|0.082914|0.087216|0.075216|0.064591|0.056101|0.053319|0.058867|0.168781|0.208083|0.213654|0.173681|0.303646|0.500000|
|1.742383|1.908039|3.843686|2.416078|2.340775|2.558930|3.003924|3.176555|2.784744|4.832715|2.931957|2.569271|3.239424|0.102821|2.662347|2.519244|2.903075|4.952112|4.657163|4.135523|5.608405|6.748359|12.122546|17.816693|8.596424|7.896641|5.973814|3.932412|2.350008|3.651596|2.420300|2.148499|2.098582|2.285288|2.613433|2.711864|16.874024|0.044589|0.049965|0.047207|0.053685|0.050323|0.058397|0.066548|0.099417|0.097302|0.078114|0.072100|0.062769|0.071490|0.117099|0.100695|0.132533|0.181853|0.196165|0.139457|0.500000|
|1.395492|1.499900|2.934502|1.797759|1.767801|1.909545|2.148523|2.205621|1.994834|3.492030|2.098591|1.927337|2.336178|0.071567|2.065480|2.022001|2.268036|4.017129|3.373774|2.812793|3.583069|4.135597|8.052007|8.729053|17.794595|12.156428|6.090844|3.285705|1.872382|3.006438|1.903291|1.713504|1.683829|1.826248|2.058332|2.111696|13.836194|0.036302|0.039850|0.037977|0.042215|0.040018|0.045317|0.051074|0.066888|0.066042|0.057012|0.054863|0.048444|0.053607|0.076147|0.073097|0.097314|0.105849|0.108684|0.100837|0.193751|0.500000|
|1.482623|1.631642|3.124913|1.948957|2.012830|2.234113|2.432787|2.324414|2.076224|3.449694|1.954105|1.745368|2.721284|0.078341|2.410318|2.529509|3.095085|5.985584|4.408869|3.941331|5.196442|6.814310|12.258054|5.966526|6.039232|12.327035|17.778410|4.121833|2.069571|3.336715|1.974542|1.752531|1.651537|1.718652|1.920861|2.085153|12.503836|0.038980|0.042029|0.039531|0.047184|0.043739|0.052332|0.062005|0.066872|0.060039|0.053030|0.047782|0.044728|0.048705|0.097899|0.112891|0.157422|0.124055|0.144703|0.211994|0.127033|0.128006|0.500000|
|2.519144|2.952386|5.784802|3.816875|4.004459|4.396593|4.590034|4.322926|3.955631|6.075446|3.284058|2.763276|4.278712|0.111873|4.947526|3.803638|3.117516|4.660482|4.483966|2.744345|2.445422|2.092822|2.578054|1.863614|1.676078|2.180347|1.711672|6.161254|7.104148|12.434309|8.953447|17.741418|8.932848|5.669404|4.957808|5.675268|31.535943|0.064580|0.064124|0.072566|0.075478|0.090471|0.100169|0.115342|0.112421|0.083551|0.106235|0.072151|0.079269|0.068414|0.077997|0.069279|0.065213|0.071876|0.058624|0.054754|0.054913|0.044307|0.046385|0.500000|
|2.444231|2.702495|5.433601|3.349691|3.155867|3.215124|3.490971|3.768548|3.685632|6.355524|3.709490|3.285449|3.214062|0.091045|3.318828|2.693549|2.383555|3.684715|3.514769|2.295126|2.135961|1.888252|2.385477|1.774977|1.607037|2.054453|1.582639|4.395011|4.090313|6.884127|5.617529|8.892675|17.738317|8.920813|5.641076|4.958610|53.682208|0.061853|0.063133|0.073187|0.067371|0.080055|0.079072|0.081350|0.105218|0.090340|0.127309|0.088021|0.097999|0.077848|0.066552|0.057780|0.056350|0.064080|0.053697|0.048872|0.053097|0.043184|0.042309|0.214246|0.500000|
|1.899932|2.097145|4.302795|2.754411|2.623736|2.898359|3.556897|3.915445|3.316947|5.775067|3.837400|3.238820|3.823214|0.127542|3.669956|2.961707|2.744428|4.224887|4.182954|2.788337|2.846738|2.445381|3.211791|2.500109|2.245763|2.769274|2.093960|4.670222|4.057961|6.156153|5.615754|4.957157|5.638293|8.928999|17.734733|8.876208|53.699364|0.048173|0.051609|0.054439|0.055127|0.058638|0.064123|0.073872|0.130836|0.108265|0.130913|0.094588|0.084990|0.077686|0.078734|0.067098|0.075247|0.092427|0.068249|0.060571|0.076645|0.060955|0.054251|0.107637|0.124212|0.500000|
|1.944040|2.219793|4.500117|3.019912|3.075340|3.703107|4.793062|4.602365|3.542205|5.609022|3.400483|2.753448|6.235607|0.222676|6.429411|4.699811|4.106123|5.944303|6.248592|3.763131|3.761892|2.962427|3.749419|2.778275|2.452717|3.109449|2.430439|6.984053|6.922102|9.181786|8.934795|5.666370|4.957782|5.675668|8.938661|17.725805|31.563225|0.049648|0.052410|0.054442|0.059631|0.062698|0.074366|0.097101|0.147509|0.097985|0.109257|0.076091|0.072326|0.068737|0.100840|0.087854|0.101961|0.122860|0.079809|0.073354|0.082819|0.064371|0.063911|0.124654|0.107634|0.214732|0.500000|
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