Version2.4
2021-06-06T16:01:00Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
16-Oct-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC4CCC(CC4)C(=O)[O-])oc(c3c5ccccc5)C C02112557
RHF
6-31G(d)
(6D,7F)
Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC4CCC(CC4)C(=O)[O-])oc(c3c5ccccc5)C
C01[X(C29H28N1O6)]
186
C1
596
O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC1CCC(CC1)C(=O)[O-]
O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC1CCC(CC1)C(=O)[O-]
Cc1oc2cc3OC(=O)C(=C(C)c3cc2c1c4ccccc4)CC(=O)NCC5CCC(CC5)C([O-])=O
InChIKey=SRPFLAWELYPLTR-UHFFFAOYSA-M
InChI=1S/C29H29NO6/c1-16-21-12-23-25(35-17(2)27(23)19-6-4-3-5-7-19)14-24(21)36-29(34)22(16)13-26(31)30-15-18-8-10-20(11-9-18)28(32)33/h3-7,12,14,18,20H,8-11,13,15H2,1-2H3,(H,30,31)(H,32,33)/p-1
InChI=1/C29H29NO6/c1-16-21-12-23-25(35-17(2)27(23)19-6-4-3-5-7-19)14-24(21)36-29(34)22(16)13-26(31)30-15-18-8-10-20(11-9-18)28(32)33/h3-7,12,14,18,20H,8-11,13,15H2,1-2H3,(H,30,31)(H,32,33)/p-1/fC29H28NO6/h30H/q-1
Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC4CCC(CC4)C(=O)[O-])oc(c3c5ccccc5)C
C01[X(C29H28N1O6)]
186
C01
596
O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC1CCC(CC1)C(=O)[O-]
O=C1O[C]2[CH][C]3[C]([CH][C]2C(=C1C[C]([NH]C[C@@H]1CC[C@H](CC1)[C]([O])=O)=O)C)[C](=C(O3)C)[C]1[CH][CH][CH][CH][CH]1
CC1=C([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][C]4[C]([CH][C]3O1)OC(=O)C(=C4C)CC(=O)NC[C@@H]5CC[C@H](CC5)C([O])=O
InChIKey=GYTGSYYPCWLMRH-KESTWPANSA-N
InChI=1S/C29H28NO6/c1-16-21-12-23-25(35-17(2)27(23)19-6-4-3-5-7-19)14-24(21)36-29(34)22(16)13-26(31)30-15-18-8-10-20(11-9-18)28(32)33/h3-7,12,14,18,20H,8-11,13,15H2,1-2H3,(H,30,31)/t18-,20-
InChI=1/C29H28NO6/c1-16-21-12-23-25(35-17(2)27(23)19-6-4-3-5-7-19)14-24(21)36-29(34)22(16)13-26(31)30-15-18-8-10-20(11-9-18)28(32)33/h3-7,12,14,18,20H,8-11,13,15H2,1-2H3,(H,30,31)/t18-,20-/f/h30H
3489.8511317652
-1618.2054149
1-A
34217.4571
129
467
596
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8.41260
42.4071 -5.9731 -0.6657
42.8308
|XX|YY|ZZ|XY|XZ|YZ|
-585.1570 -258.2236 -214.0143 115.9798 20.2794 -8.9684
|XX|YY|ZZ|XY|XZ|YZ|
-232.6920 94.2414 138.4507 115.9798 20.2794 -8.9684
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
3955.0442 38.1884 1.5129 308.6056 -959.8412 -304.8096 27.5363 -6.4271 -36.9911 85.6030
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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|
3.1084 15.2684 17.1044 22.3235 27.9522 40.2800 40.7746 47.7410 56.2842 67.4356 76.7266 91.6068 105.5825 136.5407 163.0850 168.7305 172.3237 179.9555 194.1801 209.4771 220.9270 230.3578 243.1814 244.8313 249.0802 268.8296 296.8905 314.6607 338.3097 343.9181 363.2233 376.0718 385.5653 408.2491 425.4998 438.3588 444.9988 457.4152 465.7880 487.1739 492.3622 506.7971 520.3920 527.8471 542.2167 565.0263 585.6473 595.4792 606.0792 625.4333 642.5572 670.0507 677.1859 699.6990 724.6357 735.1943 766.2891 769.7676 780.5791 785.1602 802.1238 816.5592 826.7954 840.0728 856.2725 858.3060 867.6343 871.0385 889.3580 921.4609 947.0059 961.9650 966.3769 978.7907 989.4418 998.5477 1010.2614 1023.6924 1031.3860 1032.9291 1052.6951 1054.8132 1064.2106 1089.0101 1089.6726 1104.2811 1110.0275 1113.8868 1125.8751 1130.5065 1142.0332 1147.1934 1156.8475 1158.9657 1172.4284 1181.4269 1183.1548 1188.1816 1193.8248 1215.6904 1222.7856 1251.0276 1262.6051 1267.5559 1298.1740 1302.0252 1327.4521 1332.4687 1337.0779 1342.1309 1348.5911 1351.2294 1364.1756 1375.7489 1380.8297 1390.4927 1402.5797 1428.4772 1432.3982 1437.3595 1454.8626 1467.0864 1471.5425 1478.6516 1503.3873 1516.2195 1520.5109 1521.6562 1532.9277 1540.9305 1547.8890 1557.8454 1571.4277 1574.4256 1602.1870 1611.8959 1616.6482 1621.4507 1629.0569 1630.4410 1631.9186 1636.4983 1640.9134 1643.0796 1643.5322 1650.0655 1654.5615 1672.6850 1724.7430 1774.8945 1779.8859 1807.7827 1823.7327 1842.6922 1849.4077 1895.5699 1935.8083 1993.5192 3147.3181 3156.0699 3165.3872 3177.3287 3181.3324 3190.2961 3197.3958 3204.3856 3210.7783 3216.1354 3216.8154 3232.1256 3247.6861 3257.3543 3264.0172 3277.8719 3311.2766 3317.7069 3318.7512 3354.8862 3362.6496 3372.8254 3373.0780 3380.7437 3389.6078 3416.0631 3419.4404 3892.9651
7.6865 5.5448 7.0334 6.6019 7.1210 4.2973 4.8216 4.4029 5.1339 5.5539 6.1988 5.4841 4.8561 3.7484 5.7712 1.6838 2.2971 2.4140 1.4840 2.9635 4.0598 4.0213 3.5874 3.5355 2.7812 3.5737 2.8284 5.2465 4.4430 4.1901 5.1771 2.8602 3.5774 6.1977 3.2703 3.9518 3.0084 2.9444 3.7954 3.4398 3.0813 3.1133 3.1135 2.1466 4.4812 3.2024 3.3172 2.6155 4.0160 4.9770 2.5261 4.2651 6.3078 4.5978 6.4391 5.8101 5.2526 4.5479 2.9131 2.8636 4.4887 5.9604 4.2910 3.1877 2.7348 2.3924 3.5402 2.2037 4.5998 2.9248 4.4653 1.2475 1.4582 2.6541 1.5109 2.8597 2.7689 2.3382 1.4218 2.3114 1.6339 3.7891 2.6446 4.9018 2.2314 1.3721 1.8131 3.1181 1.3582 2.6839 2.4051 1.9798 1.2247 1.5712 1.5013 1.9542 1.8829 2.3886 2.2219 2.4526 3.2182 2.1256 2.1235 6.0019 3.5134 1.1498 2.0318 2.0578 1.4839 2.0655 1.4055 2.4157 2.0229 1.3345 2.9001 1.9187 1.1999 1.2973 1.3716 3.8967 1.2795 1.6737 1.3073 2.1763 3.3281 1.4081 1.5701 1.5455 1.6069 2.7181 2.4506 1.6721 1.4110 1.4591 3.8828 2.5614 1.0914 1.0451 1.0891 1.1732 1.0794 1.0900 1.1005 1.0955 1.0893 2.8658 1.1036 2.3250 1.9231 5.5673 8.6335 5.4247 7.2421 8.6607 8.5788 10.8383 8.7022 12.7985 1.0607 1.0632 1.0918 1.0958 1.0843 1.0907 1.0697 1.0721 1.0394 1.0726 1.0494 1.0711 1.0989 1.0969 1.1021 1.0982 1.0937 1.1005 1.0943 1.0863 1.0896 1.0944 1.0930 1.0960 1.0990 1.0917 1.0949 1.0782
0.0000 0.0008 0.0012 0.0019 0.0033 0.0041 0.0047 0.0059 0.0096 0.0149 0.0215 0.0271 0.0319 0.0412 0.0904 0.0282 0.0402 0.0461 0.0330 0.0766 0.1167 0.1257 0.1250 0.1249 0.1017 0.1522 0.1469 0.3061 0.2996 0.2920 0.4024 0.2383 0.3133 0.6086 0.3488 0.4474 0.3510 0.3630 0.4852 0.4810 0.4401 0.4711 0.4968 0.3524 0.7762 0.6024 0.6703 0.5464 0.8692 1.1470 0.6145 1.1282 1.7043 1.3263 1.9921 1.8503 1.8172 1.5877 1.0458 1.0401 1.7016 2.3415 1.7283 1.3255 1.1814 1.0384 1.5702 0.9851 2.1436 1.4632 2.3594 0.6801 0.8023 1.4981 0.8715 1.6800 1.6650 1.4437 0.8911 1.4530 1.0668 2.4839 1.7647 3.4251 1.5611 0.9858 1.3163 2.2794 1.0143 2.0210 1.8481 1.5351 0.9657 1.2435 1.2159 1.6070 1.5530 1.9868 1.8658 2.1356 2.8351 1.9601 1.9945 5.6817 3.4885 1.1484 2.1095 2.1527 1.5631 2.1921 1.5061 2.5986 2.2181 1.4882 3.2580 2.1857 1.3907 1.5597 1.6581 4.7432 1.5956 2.1225 1.6679 2.8035 4.4319 1.9073 2.1387 2.1085 2.2248 3.8026 3.4594 2.3909 2.0530 2.1310 5.8725 3.9211 1.6806 1.6188 1.7029 1.8376 1.6937 1.7200 1.7458 1.7425 1.7337 4.5972 1.7800 3.8327 3.3705 10.3333 16.1147 10.4452 14.1919 17.3265 17.2879 22.9452 19.2134 29.9675 6.1902 6.2394 6.4456 6.5179 6.4656 6.5404 6.4430 6.4857 6.3130 6.5367 6.3980 6.5929 6.8292 6.8571 6.9178 6.9521 7.0653 7.1372 7.1015 7.2040 7.2591 7.3352 7.3269 7.3803 7.4396 7.5062 7.5426 9.6276
7.1232 3.5376 0.1645 0.9227 5.1258 1.3755 2.1586 2.2756 0.2316 1.6137 6.9080 3.7721 2.2995 3.3971 7.8346 0.1006 0.8206 0.3303 1.3804 1.6068 0.4586 0.1879 2.4998 1.9400 1.3805 2.6716 2.0688 3.0503 16.1166 1.9157 1.3351 6.6292 20.2708 10.6063 0.6346 5.5407 1.5325 0.1217 19.3498 8.6794 0.4619 23.0555 22.2867 68.8284 7.6721 9.2110 12.3523 10.3992 6.4166 8.6564 2.3525 4.6018 0.0724 1.0290 11.0466 1.4208 4.1371 1.7578 11.0102 20.1004 35.9313 4.5667 8.4078 12.2385 9.5163 57.6472 9.4913 6.9916 14.1738 19.7239 5.2252 0.2007 36.6750 3.9693 0.8077 43.5649 7.2564 26.2849 15.9544 3.6811 27.0302 25.4711 2.8498 1.6447 5.3177 0.5204 6.9947 14.5371 0.2643 2.4092 14.8993 6.5236 2.7095 1.3740 0.7765 8.7106 1.2106 10.1960 21.4110 0.8978 70.5517 8.2886 1.2740 37.1697 76.6577 0.1709 110.1224 71.6893 41.4059 87.2223 4.4053 79.4479 208.8170 15.4315 57.9790 1.6290 18.1609 23.0827 5.4840 99.5846 4.1502 3.1151 4.7060 54.2674 91.8013 3.4978 1.0772 30.5049 23.9538 194.8092 221.3689 16.3258 5.8964 22.6445 16.3736 8.3071 15.1656 3.4153 1.4179 3.4590 2.7292 13.1494 2.6152 27.4254 4.0254 64.9051 5.6152 25.4205 550.0925 21.6519 62.5115 5.5711 38.0220 172.6422 79.4088 596.4199 215.0628 957.0171 49.7088 48.1556 29.6866 32.0522 26.9863 77.3085 155.6024 20.9638 42.8887 126.0556 6.0088 18.5076 13.2963 102.4235 18.3873 12.9905 7.8084 16.1142 11.3206 2.9100 1.4145 19.7035 27.2503 40.2197 19.8634 2.5944 0.0037 35.5106
0.5696 2.2305 0.7391 0.8505 0.4949 6.0760 4.3191 0.8059 3.7980 2.0981 0.8658 0.5554 1.2740 0.2789 0.4030 0.5948 2.8849 1.5144 0.3539 0.5388 1.1618 1.7665 1.1241 0.7443 0.4289 1.3401 0.8116 0.9821 1.1154 1.8476 0.8946 0.9026 2.1697 2.5300 4.4552 0.1845 2.2952 0.6570 1.0097 4.0924 1.0902 3.2388 1.0518 1.2719 0.5450 3.2558 5.3386 2.0533 6.0094 2.4833 3.1021 3.7718 5.2256 2.0893 6.3510 4.9261 17.2270 4.4984 1.5316 0.4905 2.6567 2.5999 2.0103 8.0172 2.0008 9.4236 12.4789 6.4571 2.3158 13.7318 2.4143 3.5325 1.1342 13.0181 1.7587 1.6835 3.9199 0.4588 0.2147 4.4936 3.4505 9.6509 2.5702 28.6412 14.9427 0.2863 21.4151 7.2142 0.1870 3.8163 10.2082 5.7351 5.8136 2.3820 1.5948 4.4010 2.5712 1.0234 7.7674 5.3642 0.9934 8.1021 5.0499 12.1589 27.7924 3.7562 40.6742 59.7645 7.4546 12.0078 0.9682 10.9038 14.7853 17.7808 143.2531 10.4189 19.9695 1.8725 12.0095 137.0063 6.2141 4.7060 4.9275 21.9607 222.0282 3.3869 18.1305 5.3612 30.7321 4.0996 16.3554 17.0979 14.7535 34.4530 8.8818 9.9176 18.2539 16.7439 18.5451 39.2226 20.1132 13.2923 0.7851 24.1975 5.7751 23.6923 14.0498 6.0687 8.9109 70.6700 298.0833 55.1220 39.3208 46.8714 390.9393 0.4187 2.6411 69.9029 43.1538 63.4121 69.1304 81.7809 66.0495 20.5616 50.3930 271.1216 289.9837 44.5843 137.9315 68.7153 31.5723 30.9626 134.3574 54.9090 40.4964 69.0143 35.8220 24.4729 117.7568 86.9288 64.2570 10.5518 312.5372 18.0393 123.9857 38.5941
0.7209 0.7485 0.7359 0.7329 0.6844 0.7409 0.7359 0.7498 0.7315 0.7140 0.6703 0.6842 0.7398 0.2833 0.3835 0.6590 0.7436 0.7391 0.7163 0.6475 0.2227 0.4091 0.0813 0.4668 0.5813 0.5839 0.3649 0.7003 0.4984 0.1563 0.7316 0.2629 0.3923 0.4058 0.2978 0.6485 0.7500 0.5195 0.6907 0.3050 0.7440 0.2890 0.5783 0.0546 0.4119 0.0959 0.5201 0.4662 0.6598 0.5951 0.1430 0.3893 0.7458 0.7074 0.4551 0.7467 0.0334 0.3107 0.3414 0.7443 0.6456 0.6605 0.4879 0.0958 0.4813 0.3680 0.2413 0.1486 0.6827 0.1535 0.7355 0.5766 0.7473 0.2594 0.3294 0.1508 0.5051 0.5965 0.3310 0.1935 0.3121 0.1925 0.7483 0.1927 0.0645 0.4262 0.6245 0.7356 0.7396 0.3800 0.2143 0.1846 0.5165 0.7500 0.7500 0.2995 0.3868 0.7091 0.5030 0.7478 0.3779 0.4642 0.7453 0.1143 0.6671 0.4970 0.1570 0.1921 0.6125 0.6917 0.7489 0.4664 0.1720 0.5713 0.2596 0.5125 0.7325 0.7116 0.3686 0.3004 0.6710 0.6916 0.3821 0.2301 0.4204 0.4567 0.4237 0.6941 0.4995 0.2154 0.4909 0.4697 0.6418 0.6623 0.7496 0.6136 0.7254 0.7432 0.7379 0.4652 0.6898 0.6776 0.7433 0.5735 0.6134 0.2973 0.7497 0.6237 0.4438 0.5376 0.3925 0.7489 0.2396 0.6145 0.1395 0.6446 0.5279 0.3059 0.3732 0.1102 0.7499 0.7044 0.6538 0.6458 0.4597 0.0448 0.0814 0.3895 0.1175 0.1108 0.7382 0.7190 0.7348 0.6681 0.3817 0.7462 0.4410 0.7392 0.7397 0.4602 0.7458 0.7432 0.1113 0.3248 0.2912 0.1648
0.8378 0.8562 0.8478 0.8459 0.8127 0.8511 0.8479 0.8570 0.8449 0.8331 0.8026 0.8125 0.8505 0.4415 0.5544 0.7944 0.8530 0.8500 0.8347 0.7860 0.3642 0.5806 0.1503 0.6365 0.7352 0.7373 0.5347 0.8238 0.6652 0.2703 0.8450 0.4163 0.5636 0.5773 0.4589 0.7868 0.8571 0.6838 0.8171 0.4675 0.8532 0.4484 0.7328 0.1035 0.5835 0.1750 0.6843 0.6359 0.7951 0.7462 0.2502 0.5604 0.8544 0.8286 0.6256 0.8550 0.0646 0.4741 0.5091 0.8534 0.7847 0.7956 0.6558 0.1748 0.6498 0.5380 0.3888 0.2588 0.8114 0.2661 0.8476 0.7315 0.8554 0.4119 0.4955 0.2620 0.6712 0.7472 0.4974 0.3242 0.4757 0.3228 0.8560 0.3231 0.1212 0.5977 0.7689 0.8477 0.8503 0.5507 0.3529 0.3117 0.6812 0.8571 0.8571 0.4610 0.5578 0.8298 0.6693 0.8557 0.5486 0.6341 0.8541 0.2051 0.8003 0.6640 0.2715 0.3223 0.7597 0.8178 0.8564 0.6361 0.2935 0.7272 0.4122 0.6777 0.8456 0.8315 0.5386 0.4620 0.8031 0.8177 0.5529 0.3741 0.5920 0.6270 0.5952 0.8195 0.6662 0.3545 0.6585 0.6391 0.7818 0.7969 0.8569 0.7606 0.8408 0.8527 0.8492 0.6350 0.8164 0.8078 0.8528 0.7290 0.7604 0.4583 0.8569 0.7682 0.6148 0.6993 0.5637 0.8564 0.3865 0.7612 0.2448 0.7839 0.6910 0.4685 0.5436 0.1985 0.8571 0.8265 0.7907 0.7848 0.6299 0.0857 0.1505 0.5606 0.2103 0.1995 0.8494 0.8365 0.8471 0.8010 0.5525 0.8547 0.6121 0.8501 0.8504 0.6303 0.8544 0.8527 0.2002 0.4903 0.4510 0.2830
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
6 6 6 6 6 6 6 6 8 6 8 6 6 6 8 7 6 6 6 6 6 6 6 6 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
9340.4289 54446.3686 61597.0312
0.99997 0.00750 0.00125 -0.00750 0.99997 -0.00100 -0.00126 0.00099 1.00000
1
0.00927 0.00159 0.00141
0.19322 0.03315 0.02930
4.47 21.97 24.61 32.12 40.22 57.95 58.67 68.69 80.98 97.02 110.39 131.80 151.91 196.45 234.64 242.77 247.94 258.92 279.38 301.39 317.86 331.43 349.88 352.26 358.37 386.79 427.16 452.73 486.75 494.82 522.60 541.08 554.74 587.38 612.20 630.70 640.25 658.12 670.17 700.93 708.40 729.17 748.73 759.45 780.13 812.95 842.62 856.76 872.01 899.86 924.50 964.05 974.32 1006.71 1042.59 1057.78 1102.52 1107.52 1123.08 1129.67 1154.08 1174.85 1189.57 1208.68 1231.99 1234.91 1248.33 1253.23 1279.59 1325.78 1362.53 1384.05 1390.40 1408.26 1423.59 1436.69 1453.54 1472.87 1483.93 1486.15 1514.59 1517.64 1531.16 1566.84 1567.80 1588.81 1597.08 1602.63 1619.88 1626.55 1643.13 1650.56 1664.45 1667.49 1686.86 1699.81 1702.30 1709.53 1717.65 1749.11 1759.32 1799.95 1816.61 1823.73 1867.78 1873.32 1909.91 1917.13 1923.76 1931.03 1940.32 1944.12 1962.74 1979.40 1986.71 2000.61 2018.00 2055.26 2060.90 2068.04 2093.22 2110.81 2117.22 2127.45 2163.04 2181.50 2187.68 2189.32 2205.54 2217.06 2227.07 2241.39 2260.93 2265.25 2305.19 2319.16 2326.00 2332.91 2343.85 2345.84 2347.97 2354.56 2360.91 2364.03 2364.68 2374.08 2380.54 2406.62 2481.52 2553.68 2560.86 2601.00 2623.94 2651.22 2660.89 2727.30 2785.20 2868.23 4528.29 4540.88 4554.29 4571.47 4577.23 4590.12 4600.34 4610.40 4619.59 4627.30 4628.28 4650.31 4672.70 4686.61 4696.19 4716.13 4764.19 4773.44 4774.94 4826.93 4838.10 4852.74 4853.11 4864.14 4876.89 4914.95 4919.81 5601.11
0.557018
0.587135
0.588079
0.488628
-1617.648397
-1617.618280
-1617.617336
-1617.716787
3.335603D-04
MUNgauss
RevisionA2.1
retrievium
06-Jun-2021
DUDE Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC4CCC(CC4)C(=O)[O-])oc(c3c5ccccc5)C C02112557
RHF
6-31G(d)
(6D,10F)
C1
486.191663
|X|Y|Z|
169.852307 67.508205 28.446246
68.836322
29
|36.858105|
|12.645521|36.858105|
|7.490624|12.960129|36.858105|
|6.485958|7.550698|13.661924|36.858105|
|4.410412|5.049951|7.940653|13.781879|36.858105|
|3.708155|4.517633|6.929408|7.964999|13.707170|36.858105|
|3.818125|5.069446|7.784747|6.742714|7.821411|13.854351|36.858105|
|4.991553|7.749178|13.617060|7.930628|6.937283|8.153779|13.779724|36.858105|
|4.446339|6.853314|7.975037|5.227630|4.651879|5.360432|8.219591|14.117164|73.516695|
|4.939090|7.796726|6.773943|4.530744|3.819648|4.043110|5.304080|8.010916|25.123279|36.858105|
|3.919045|5.377161|4.765443|3.535750|3.114230|3.333922|4.249146|5.561067|15.605537|16.037769|73.516695|
|7.607664|14.206854|7.840468|5.120876|3.945873|3.831810|4.570867|6.834432|14.019489|12.928978|14.342189|36.858105|
|6.287478|7.530294|4.932044|3.772349|3.047167|2.942554|3.363001|4.442080|9.047199|7.597245|12.082135|12.628065|36.858105|
|5.506403|5.797873|4.142062|3.364834|2.766495|2.650784|2.954783|3.728872|7.309418|5.486917|9.203507|7.485992|12.444604|36.858105|
|6.042271|6.016965|4.387939|3.650949|2.964450|2.786373|3.045197|3.815669|7.104522|4.956187|7.905301|6.688872|7.962443|15.826342|73.516695|
|4.045807|4.157005|3.228076|2.722512|2.319298|2.251960|2.493630|3.019404|5.976846|4.320141|7.891588|5.148057|7.888965|14.180395|15.039562|53.358707|
|3.367448|3.326997|2.716121|2.380569|2.066045|1.998985|2.170895|2.546147|4.905117|3.334206|6.055173|3.814039|5.006314|7.706201|11.904655|17.805114|36.858105|
|3.116124|2.931390|2.417083|2.175722|1.894813|1.811559|1.931919|2.234050|4.205775|2.786600|4.985795|3.222090|4.135925|5.544595|8.981654|10.354685|12.434594|36.858105|
|2.613587|2.459587|2.100732|1.931826|1.711152|1.638349|1.728440|1.957829|3.642817|2.341966|4.186846|2.631394|3.161877|4.039759|7.063374|6.760692|7.566871|12.415380|36.858105|
|2.355719|2.180485|1.885207|1.762084|1.570869|1.496607|1.562195|1.751042|3.221814|2.041293|3.629293|2.289082|2.699259|3.239584|5.665032|5.141813|4.895998|7.493875|12.430918|36.858105|
|2.199768|2.058826|1.783154|1.659810|1.485920|1.424071|1.492530|1.669903|3.096784|1.968521|3.541686|2.186241|2.603102|2.997031|5.042749|4.835923|4.308369|6.337962|7.467325|12.423761|36.858105|
|2.479981|2.316800|1.967465|1.809145|1.603087|1.534927|1.619448|1.833958|3.425692|2.215096|3.994245|2.496530|3.080528|3.493814|5.638326|5.786666|4.866491|7.492346|6.480742|7.611655|12.433420|36.858105|
|2.787769|2.661850|2.217209|1.994842|1.753381|1.689379|1.807484|2.076631|3.947605|2.617600|4.781514|2.963634|3.835194|4.572218|7.012708|8.489087|7.459906|12.411845|7.577029|6.480287|7.467982|12.429113|36.858105|
|1.977534|1.835942|1.612372|1.521939|1.372346|1.311006|1.361473|1.508100|2.768277|1.733896|3.098683|1.917060|2.226667|2.481077|4.235663|3.827238|3.225991|4.304473|4.857499|7.496536|12.226716|7.485869|4.854105|36.858105|
|1.761492|1.655822|1.471394|1.391784|1.266011|1.216454|1.263405|1.388931|2.554712|1.589288|2.857885|1.731540|1.986554|2.189069|3.739789|3.363882|2.809883|3.543897|4.024837|5.588653|8.034017|5.507206|3.993478|15.469174|73.516695|
|2.065063|1.883347|1.650780|1.570075|1.410416|1.336578|1.379087|1.528594|2.780171|1.735128|3.066712|1.940575|2.241333|2.474590|4.263630|3.720462|3.060328|4.058619|4.371184|6.452221|8.081416|6.555761|4.403001|15.401416|15.166404|73.516695|
|2.976273|3.431244|4.666603|5.390854|8.494767|14.170585|7.852176|5.261540|7.149419|3.191499|4.903888|3.019207|2.437871|2.239473|4.173220|2.652279|1.760567|1.611145|1.476553|1.359709|1.296533|1.385960|1.510608|1.202522|1.994992|2.178188|73.516695|
|2.916412|3.188465|4.187727|5.289800|8.543473|8.729276|5.411661|4.253037|5.906847|2.779346|4.294029|2.744547|2.265952|2.108854|3.968526|2.505227|1.681157|1.558687|1.437584|1.334661|1.268724|1.350704|1.457883|1.184721|1.963620|2.158012|24.799390|36.858105|
|3.486897|3.706043|4.971226|7.239214|13.043875|8.412318|5.295466|4.571830|6.148610|2.955937|4.476244|3.043337|2.489265|2.314858|4.408340|2.710018|1.812290|1.687359|1.548012|1.437835|1.360485|1.453430|1.567734|1.269698|2.091978|2.325815|15.108462|14.215460|36.858105|
|3.320836|3.287260|4.047066|5.712517|7.251880|5.140135|3.819379|3.560391|5.056331|2.547234|3.918214|2.703513|2.290893|2.165607|4.149463|2.557861|1.733757|1.641096|1.517464|1.424742|1.344142|1.428966|1.522711|1.265129|2.081928|2.333841|9.197180|7.504517|12.853525|36.858105|
|2.858208|2.798220|3.306458|4.318369|5.133662|4.078499|3.192932|2.983024|4.386455|2.240098|3.505825|2.363187|2.049182|1.983633|3.831595|2.371560|1.634353|1.552575|1.455472|1.370803|1.286267|1.352864|1.434060|1.215276|2.006242|2.240395|7.601291|5.923927|7.607560|13.691496|36.858105|
|2.613195|2.481953|2.806555|3.520022|3.876134|3.183911|2.624685|2.518449|3.808436|1.989904|3.151145|2.121543|1.884836|1.840709|3.548290|2.224560|1.548860|1.491274|1.408614|1.340480|1.257210|1.315865|1.380103|1.197684|1.978299|2.219203|5.826468|4.192269|5.043062|7.891627|13.746659|36.858105|
|2.685128|2.484962|2.749474|3.430409|3.615193|2.944254|2.475109|2.426104|3.695441|1.957066|3.100901|2.116222|1.898694|1.840285|3.520298|2.228202|1.547581|1.506414|1.417408|1.359846|1.280894|1.346369|1.402200|1.227049|2.021889|2.288178|5.249499|3.652643|4.455797|6.819898|7.932436|13.759603|36.858105|
|3.061150|2.809924|3.133689|4.018544|4.166842|3.275204|2.733095|2.706738|4.068633|2.151717|3.374720|2.350651|2.086778|1.983674|3.764259|2.381497|1.631929|1.587805|1.475377|1.413425|1.338829|1.422162|1.485484|1.279273|2.100677|2.389847|5.691913|3.942551|5.054130|7.890508|6.887174|7.955779|13.742726|36.858105|
|3.473165|3.292682|3.877724|5.348267|5.866659|4.273182|3.392085|3.308461|4.794875|2.477193|3.819596|2.690877|2.315000|2.164372|4.104264|2.562812|1.731743|1.661379|1.528592|1.448314|1.373384|1.468423|1.552525|1.300160|2.133289|2.415197|7.308039|5.275561|7.639941|13.671277|7.957844|6.887885|7.933112|13.764144|36.858105|
|2.384680|2.552438|3.156244|3.756820|5.133612|5.355816|3.962389|3.233878|4.775017|2.304084|3.657121|2.262942|1.926057|1.812816|3.392047|2.193112|1.489960|1.392051|1.297209|1.212889|1.156196|1.222655|1.309313|1.086721|1.810889|1.977657|14.079662|12.794200|7.331518|5.811912|5.395851|4.044846|3.458501|3.556873|4.376301|36.858105|
|17.576031|8.928642|6.727443|6.522276|4.492579|3.682602|3.674209|4.604882|7.139995|4.289313|6.196914|5.982376|5.106755|5.048579|10.867944|5.151901|3.303242|3.056293|2.632741|2.366532|2.164866|2.387264|2.661863|1.950984|3.091997|3.626165|5.321012|2.989066|3.628538|3.532250|3.103998|2.840733|2.883249|3.221504|3.616873|2.444734|0.500000|
|17.706124|8.822236|5.496727|4.757300|3.537346|3.099348|3.241556|4.129420|7.008219|4.623506|6.850203|7.185793|7.362854|6.626317|12.340255|6.516148|3.897187|3.674266|2.973649|2.670638|2.494461|2.873880|3.264408|2.217400|3.465918|4.135630|4.556349|2.505482|2.913577|2.813097|2.483739|2.317386|2.393994|2.687605|2.954199|2.102016|0.304833|0.500000|
|17.545003|8.890962|6.798661|6.676583|4.566913|3.716962|3.691681|4.618518|7.119899|4.250150|6.135782|5.905790|5.005821|4.294576|8.029246|4.605731|2.882254|2.745479|2.341826|2.162201|2.045662|2.302264|2.524146|1.872242|2.977675|3.503084|5.363340|3.019488|3.681115|3.591067|3.009519|2.773147|2.926910|3.458449|3.947857|2.467342|0.300925|0.301154|0.500000|
|7.373270|6.890740|8.874221|17.770036|8.938088|5.659206|4.888133|5.634352|7.480540|3.910711|5.592746|4.656291|3.648333|3.332922|6.530329|3.680331|2.393723|2.228142|1.983322|1.824365|1.709513|1.861245|2.031404|1.575845|2.549317|2.915021|7.743377|4.578710|6.430719|6.016488|4.564786|3.849951|3.874779|4.658923|6.117890|3.432741|0.220631|0.145355|0.228462|0.500000|
|3.212990|4.142029|5.579311|4.887962|5.574333|8.827371|17.767433|8.897919|13.317652|4.896219|7.438245|3.993219|3.066799|2.717634|4.907195|3.195559|2.056690|1.825590|1.642740|1.484980|1.425819|1.542029|1.721492|1.301095|2.158198|2.330678|12.248604|4.694526|4.314507|3.248560|2.807994|2.347056|2.209417|2.403839|2.905514|3.702428|0.085916|0.078355|0.086110|0.106489|0.500000|
|4.709873|5.671932|4.200933|3.273868|2.750543|2.732109|3.171127|4.068333|8.775312|7.547567|14.373377|8.983062|17.637365|8.836781|10.553263|10.216882|4.772669|3.918561|3.019498|2.585907|2.553972|3.041061|3.833155|2.179277|3.492918|3.848831|4.085572|2.114935|2.278152|2.086196|1.875580|1.727758|1.736859|1.900357|2.101241|1.819066|0.110563|0.146123|0.111711|0.086648|0.082729|0.500000|
|6.734750|6.857282|4.541523|3.647753|2.930477|2.767024|3.067839|3.937881|7.576640|5.717226|9.144295|8.874055|17.551485|9.016704|11.683697|9.175714|4.618930|4.165868|3.151014|2.770596|2.707071|3.283039|3.983200|2.340310|3.675353|4.251654|4.117875|2.190000|2.429804|2.278746|2.030492|1.888931|1.931341|2.142197|2.353862|1.870885|0.144182|0.246203|0.155425|0.101320|0.077313|0.304432|0.500000|
|3.696571|3.859110|3.040739|2.562732|2.204991|2.160344|2.405370|2.894605|5.824538|4.245392|8.084593|4.875104|7.653159|9.477133|10.883591|26.097417|9.037808|6.623297|4.445485|3.550203|3.524832|4.382141|6.564816|2.803895|4.415015|4.810937|3.338709|1.767518|1.899169|1.788768|1.652119|1.551598|1.560496|1.674610|1.801946|1.554332|0.093783|0.120426|0.088521|0.070276|0.063494|0.236571|0.189619|0.500000|
|3.487390|3.422788|2.821562|2.491893|2.159412|2.078463|2.243371|2.625038|4.980181|3.321471|5.887088|3.810977|4.696432|7.473520|13.874441|12.661928|17.644005|8.815548|7.001552|4.575215|3.805824|4.055044|5.464168|2.960119|4.617026|5.066821|3.251343|1.751686|1.894906|1.815357|1.722532|1.629713|1.617345|1.694313|1.798129|1.548758|0.098410|0.109947|0.081743|0.069821|0.058732|0.119440|0.118346|0.180554|0.500000|
|2.890874|2.933602|2.466727|2.167359|1.914023|1.878021|2.050378|2.371140|4.628630|3.114190|5.839441|3.387292|4.283535|5.896903|9.184370|12.537540|17.534178|8.823649|6.849509|4.540427|4.156030|4.528598|6.808929|3.106044|4.943466|5.095539|2.966362|1.585220|1.689525|1.609388|1.523400|1.442738|1.435723|1.507543|1.599351|1.415313|0.078706|0.090249|0.070020|0.059903|0.054696|0.120120|0.108417|0.219361|0.302602|0.500000|
|3.538558|3.185455|2.581692|2.341322|2.011792|1.895254|2.002964|2.330525|4.312658|2.847068|4.961066|3.410384|4.373129|5.840194|9.827564|9.556096|8.947607|17.482085|8.905878|6.841213|5.650682|6.835713|8.896853|4.180185|5.991773|7.474454|2.982397|1.634748|1.789025|1.753683|1.653862|1.594100|1.620744|1.715624|1.789588|1.453003|0.096680|0.119773|0.086160|0.067621|0.052003|0.109875|0.127553|0.166204|0.213824|0.174346|0.500000|
|2.687570|2.512897|2.159816|2.000341|1.771152|1.688141|1.771396|2.002015|3.688487|2.347926|4.145112|2.645396|3.097969|4.034184|7.478964|6.363986|6.974064|8.824808|17.479725|8.787874|5.454697|4.849421|5.506549|4.049467|6.124016|6.772885|2.705357|1.486583|1.605361|1.578110|1.522934|1.474541|1.476587|1.527736|1.580797|1.340047|0.076936|0.084004|0.066377|0.057262|0.046599|0.080615|0.084708|0.111971|0.212924|0.170106|0.215319|0.500000|
|2.369978|2.285657|1.978247|1.812739|1.622110|1.569909|1.665489|1.874134|3.522412|2.258790|4.106115|2.474781|2.946182|3.694558|6.359637|6.302987|6.988077|8.852996|17.458689|8.833830|6.731017|5.686681|6.823439|4.464031|6.990918|6.839025|2.526810|1.376719|1.469981|1.432745|1.376833|1.328773|1.330926|1.381922|1.435441|1.247579|0.066040|0.073646|0.059255|0.051178|0.044353|0.080154|0.080086|0.118516|0.175788|0.208144|0.174250|0.302839|0.500000|
|2.499313|2.258516|1.945047|1.833794|1.625516|1.533428|1.588699|1.783226|3.244227|2.047049|3.589389|2.331038|2.730936|3.253087|5.788765|4.965171|4.509206|6.746733|8.823912|17.548166|8.909064|6.870814|5.692655|7.038115|8.983510|12.881639|2.473493|1.374378|1.491053|1.489019|1.432543|1.407985|1.436383|1.494554|1.523153|1.246804|0.070139|0.079346|0.064003|0.053308|0.041676|0.071361|0.079230|0.094346|0.120444|0.111141|0.201363|0.213120|0.173327|0.500000|
|2.120599|1.976555|1.736728|1.636383|1.472851|1.406906|1.462621|1.623272|2.976233|1.862909|3.315394|2.060311|2.374287|2.813657|5.000814|4.368657|4.081060|5.478807|8.840695|17.514438|8.831203|5.523912|4.853702|6.858908|10.108660|10.243410|2.288321|1.266312|1.358507|1.349592|1.307923|1.283207|1.297651|1.339218|1.366677|1.157610|0.059714|0.065600|0.054397|0.046995|0.038764|0.063467|0.067016|0.083948|0.110093|0.109178|0.140310|0.212304|0.214903|0.303343|0.500000|
|2.038056|1.942777|1.697398|1.574678|1.419793|1.371863|1.444159|1.608485|3.005219|1.907302|3.472409|2.081742|2.464103|2.824294|4.724506|4.617551|4.139386|5.602628|6.758935|8.867459|17.501159|8.862850|6.754973|8.824149|13.909209|10.470384|2.227550|1.221022|1.300913|1.278982|1.225909|1.194878|1.211881|1.263729|1.299981|1.116122|0.055684|0.063427|0.052621|0.044699|0.038570|0.068279|0.070001|0.094714|0.101020|0.117502|0.131215|0.138965|0.198840|0.174596|0.215372|0.500000|
|2.654861|2.416985|2.039104|1.888789|1.662427|1.576121|1.651210|1.874322|3.460863|2.229678|3.956170|2.560391|3.145933|3.520798|5.757327|5.562642|4.483801|6.743070|5.692539|6.873441|8.919822|17.556401|8.820673|7.035069|8.877307|13.166129|2.525170|1.392396|1.508907|1.493799|1.411128|1.378286|1.419733|1.505084|1.547284|1.257663|0.070849|0.086656|0.068965|0.054541|0.043373|0.084306|0.095826|0.114943|0.107495|0.110881|0.201069|0.127158|0.131683|0.203548|0.140614|0.174631|0.500000|
|2.281099|2.157707|1.850474|1.702394|1.519220|1.462673|1.545533|1.740538|3.264599|2.102717|3.826265|2.334414|2.853471|3.109704|4.970511|5.079247|4.052622|5.478538|4.853297|5.521587|8.828457|17.509449|8.843147|6.838847|9.844225|10.463708|2.357426|1.290146|1.381387|1.355923|1.281709|1.246975|1.277927|1.352158|1.396080|1.172370|0.060467|0.072570|0.059559|0.048420|0.041089|0.079969|0.084675|0.110828|0.094753|0.108828|0.140232|0.106757|0.127199|0.140522|0.123602|0.215024|0.303505|0.500000|
|2.504201|2.453725|2.079669|1.867243|1.659879|1.617009|1.739564|1.983010|3.810394|2.516554|4.694265|2.760047|3.498966|4.111149|6.323359|7.717780|6.905685|8.855808|6.824496|5.684347|6.726639|8.825761|17.450201|4.458813|6.933068|6.876126|2.583577|1.395529|1.487815|1.437533|1.358028|1.303846|1.317867|1.390710|1.456260|1.258987|0.066674|0.079491|0.063200|0.052301|0.046459|0.100390|0.097667|0.171369|0.141378|0.206826|0.174191|0.139887|0.201517|0.131643|0.127177|0.198551|0.173220|0.214739|0.500000|
|3.035366|2.916748|2.388168|2.122259|1.851580|1.785160|1.922608|2.232584|4.279597|2.888845|5.296221|3.312279|4.479574|5.075212|7.354579|9.459600|6.795611|8.785292|5.497338|4.850035|5.464796|8.826170|17.469670|4.054171|6.075118|6.850671|2.818877|1.524167|1.641974|1.586946|1.480723|1.419228|1.446824|1.546161|1.625725|1.361965|0.078451|0.100263|0.076425|0.059836|0.050751|0.126765|0.133259|0.226715|0.139490|0.167958|0.214432|0.123187|0.139621|0.127211|0.106772|0.139074|0.213872|0.213584|0.302451|0.500000|
|2.678943|2.681713|3.185743|4.030340|4.901254|4.129112|3.235640|2.959323|4.376483|2.215406|3.485563|2.299112|1.991483|1.943850|3.766813|2.331459|1.613515|1.521489|1.433229|1.343301|1.257667|1.317059|1.401439|1.184804|1.961441|2.173545|7.982924|6.185823|7.033668|8.918949|17.719164|8.922851|5.646822|4.959777|5.654157|5.902469|0.081051|0.065110|0.076526|0.113557|0.080102|0.050899|0.054184|0.045029|0.047444|0.041998|0.044724|0.041779|0.037843|0.038803|0.035723|0.033433|0.037949|0.034651|0.037053|0.040054|0.500000|
|2.342239|2.232176|2.487563|3.019303|3.290250|2.807047|2.363897|2.267098|3.484918|1.830628|2.927447|1.939228|1.742397|1.720452|3.320607|2.097383|1.474256|1.422090|1.355413|1.292785|1.209714|1.257261|1.314546|1.155475|1.914484|2.137901|5.185685|3.619208|4.108677|5.629146|8.927265|17.712959|8.913943|5.650717|4.959424|3.629173|0.070899|0.058539|0.068005|0.090346|0.059605|0.044585|0.048347|0.040603|0.043199|0.038301|0.042067|0.039524|0.035606|0.037668|0.034560|0.032002|0.036487|0.033094|0.034604|0.037344|0.215704|0.500000|
|2.435613|2.235761|2.417425|2.919507|3.013827|2.526596|2.176357|2.149902|3.333902|1.785539|2.856439|1.931779|1.761757|1.719518|3.279290|2.102458|1.472004|1.445386|1.369142|1.323863|1.247741|1.305457|1.348816|1.203360|1.986060|2.250720|4.502129|3.036628|3.560345|4.924284|5.641450|8.909275|17.716184|8.904825|5.642649|2.937529|0.072418|0.061444|0.073402|0.091071|0.054615|0.044943|0.050010|0.040967|0.042662|0.037993|0.043204|0.039605|0.035695|0.038938|0.035211|0.032761|0.038305|0.034456|0.035209|0.038519|0.124152|0.214648|0.500000|
|2.990720|2.697838|2.923009|3.618346|3.615909|2.919637|2.508217|2.523631|3.857516|2.069178|3.265048|2.277265|2.052333|1.941777|3.650267|2.345911|1.607522|1.579889|1.465597|1.415141|1.347376|1.435538|1.488514|1.294875|2.124262|2.431010|5.019152|3.341534|4.118813|5.627832|4.959138|5.651503|8.908766|17.714396|8.932559|3.046508|0.085854|0.074131|0.095622|0.116783|0.061778|0.052025|0.059300|0.046053|0.046052|0.041200|0.047583|0.041948|0.038042|0.041715|0.037181|0.035223|0.042416|0.038015|0.038586|0.043139|0.107636|0.124136|0.214595|0.500000|
|3.784014|3.612407|4.279645|5.900762|6.204881|4.507815|3.631643|3.599473|5.178607|2.674206|4.090866|2.922039|2.488694|2.273083|4.252247|2.679334|1.787477|1.714260|1.560880|1.478037|1.410887|1.522320|1.613694|1.333242|2.183967|2.477382|7.417192|5.050911|7.080498|8.909354|5.653775|4.959508|5.646187|8.929271|17.714077|4.078689|0.105261|0.088545|0.124055|0.185535|0.085522|0.062731|0.070918|0.052674|0.051135|0.045781|0.051356|0.044539|0.040696|0.043146|0.038539|0.037068|0.044632|0.040326|0.041963|0.047336|0.124235|0.107629|0.124160|0.215827|0.500000|
|2.238041|2.413000|2.952528|3.403131|4.495222|4.914237|3.809303|3.088507|4.644101|2.237220|3.582949|2.171369|1.856675|1.731549|3.202256|2.108313|1.428077|1.336269|1.243118|1.164917|1.117223|1.184114|1.266711|1.051659|1.756449|1.911353|12.789372|8.978457|5.785911|4.703721|4.261017|3.412454|3.052029|3.198706|3.867405|17.555590|0.062728|0.055268|0.064592|0.086005|0.101884|0.049170|0.050200|0.041803|0.040960|0.037829|0.038620|0.035489|0.033302|0.033187|0.030873|0.030018|0.033782|0.031680|0.033920|0.036703|0.123784|0.085873|0.073510|0.078370|0.104403|0.500000|
|2.237175|2.403386|2.934581|3.395770|4.472320|4.826255|3.741837|3.053214|4.590865|2.218871|3.553319|2.159364|1.849508|1.761325|3.308455|2.140847|1.463883|1.362349|1.276823|1.190744|1.132082|1.191217|1.277483|1.062658|1.774770|1.927756|12.381995|8.939204|5.830583|4.794945|4.817138|3.705910|3.109523|3.100327|3.669418|17.545921|0.064224|0.055218|0.063268|0.086249|0.099730|0.048688|0.049533|0.042043|0.042438|0.038795|0.039321|0.036745|0.034230|0.033898|0.031677|0.030446|0.033909|0.031700|0.034252|0.036749|0.157465|0.096100|0.074779|0.074490|0.094600|0.301946|0.500000|
|2.311698|2.410785|2.914279|3.519112|4.599817|4.424698|3.382360|2.890217|4.311071|2.126047|3.384487|2.126002|1.832997|1.735536|3.256397|2.106396|1.439568|1.356352|1.268788|1.193332|1.136489|1.198894|1.275588|1.073402|1.788301|1.960385|10.202960|8.963945|6.829288|6.476833|6.440123|4.831024|4.027534|4.032657|4.840349|17.622276|0.066271|0.056818|0.067108|0.092854|0.086986|0.047911|0.049916|0.041431|0.041582|0.037892|0.039475|0.036447|0.033800|0.034203|0.031685|0.030401|0.034375|0.031920|0.033978|0.036778|0.190224|0.119212|0.093797|0.093968|0.119596|0.300255|0.300272|0.500000|
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