Version2.0 2020-07-20T14:40:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 18-Apr-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1CCC(=[NH+]C1)[C@@H](C)[C@@H]2[C@@H](C[C@@H]3[C@]2(CC[C@@H]4[C@@H]3CC=C5[C@]4(CC[C@@H](C5)OC(=O)C)C)C)OC(=O)C C43737207 RHF 6-31G(d) (6D,7F) C[C@H]1CCC(=[NH+]C1)[C@@H](C)[C@@H]2[C@@H](C[C@@H]3[C@]2(CC[C@@H]4[C@@H]3CC=C5[C@]4(CC[C@@H](C5)OC(=O)C)C)C)OC(=O)C C01[X(C31H48N1O4)] 246 C1 636 C[C@H]1CCC(=[NH+]C1)[C@H]([C@@H]1[C@H](OC(=O)C)C[C@@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@@]1(C)CC[C@@H](C2)OC(=O)C)C C[C@H]1CCC(=[NH+]C1)[C@H]([C@@H]1[C@H](OC(=O)C)C[C@@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@@]1(C)CC[C@@H](C2)OC(=O)C)C C[C@H]1CCC(=[NH+]C1)[C@@H](C)[C@@H]2[C@@H](C[C@H]3[C@H]4CC=C5C[C@H](CC[C@@]5(C)[C@@H]4CC[C@@]23C)OC(C)=O)OC(C)=O InChIKey=DQCWPGBLFVRMDS-CSNMDPFUSA-O InChI=1S/C31H47NO4/c1-18-7-10-27(32-17-18)19(2)29-28(36-21(4)34)16-26-24-9-8-22-15-23(35-20(3)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18-19,23-26,28-29H,7,9-17H2,1-6H3/p+1/t18-,19+,23-,24-,25+,26-,28+,29+,30+,31+/m0/s1 InChI=1/C31H47NO4/c1-18-7-10-27(32-17-18)19(2)29-28(36-21(4)34)16-26-24-9-8-22-15-23(35-20(3)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18-19,23-26,28-29H,7,9-17H2,1-6H3/p+1/t18-,19+,23-,24-,25+,26-,28+,29+,30+,31+/m0/s1/fC31H48NO4/h32H/q+1 C[C@H]1CCC(=[NH+]C1)[C@@H](C)[C@@H]2[C@@H](C[C@@H]3[C@]2(CC[C@@H]4[C@@H]3CC=C5[C@]4(CC[C@@H](C5)OC(=O)C)C)C)OC(=O)C C01[X(C31H48N1O4)] 246 C01 636 C[C@H]1CCC(=[NH+]C1)[C@H]([C@@H]1[C@H](OC(=O)C)C[C@@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@@]1(C)CC[C@@H](C2)OC(=O)C)C C[C@H]1CC[C]([NH]C1)[C@H]([C@@H]1[C@H](OC(=O)C)C[C@@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@@]1(C)CC[C@@H](C2)OC(=O)C)C C[C@H]1CC[C](NC1)[C@@H](C)[C@@H]2[C@@H](C[C@H]3[C@H]4CC=C5C[C@H](CC[C@@]5(C)[C@@H]4CC[C@@]23C)OC(C)=O)OC(C)=O InChIKey=BBEMOVVVEFSJNP-CSNMDPFUSA-N InChI=1S/C31H48NO4/c1-18-7-10-27(32-17-18)19(2)29-28(36-21(4)34)16-26-24-9-8-22-15-23(35-20(3)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18-19,23-26,28-29,32H,7,9-17H2,1-6H3/t18-,19+,23-,24-,25+,26-,28+,29+,30+,31+/m0/s1 InChI=1/C31H48NO4/c1-18-7-10-27(32-17-18)19(2)29-28(36-21(4)34)16-26-24-9-8-22-15-23(35-20(3)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18-19,23-26,28-29,32H,7,9-17H2,1-6H3/t18-,19+,23-,24-,25+,26-,28+,29+,30+,31+/m0/s1 4211.4718359534 -1555.6299491 1-A 26051.0315 136 500 636 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.72486 -20.67604 -20.65097 -20.59365 -15.78854 -11.50512 -11.49021 -11.42477 -11.41146 -11.40636 -11.39045 -11.38764 -11.36696 -11.36183 -11.36068 -11.35344 -11.34505 -11.34056 -11.34054 -11.32963 -11.32329 -11.32094 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 7.9699 20.8575 22.9181 37.0204 48.2156 59.5932 62.2595 73.1935 79.5304 82.3288 95.4906 103.4315 120.3216 128.4009 144.1250 146.2339 155.7458 169.7643 178.5648 188.8967 210.7780 214.9265 218.8333 231.4987 241.2490 248.5314 249.1110 255.8720 265.6806 282.3696 291.0432 296.0984 303.3043 313.5934 326.9501 327.9884 347.6478 362.0935 365.5012 391.6689 402.8659 417.7775 425.0022 432.0325 452.8089 462.6997 479.1159 483.7529 490.7268 502.4257 512.5154 517.1374 538.3447 553.6145 591.8105 606.6319 619.7357 634.5096 653.1677 663.3178 672.0027 676.6327 688.1694 717.3455 736.7718 745.2831 763.2193 789.9436 794.0381 816.3234 837.6162 852.1354 875.1382 876.9879 902.6799 923.0496 932.3784 945.7354 954.7331 961.6583 969.1632 992.4806 995.6238 1003.1340 1007.0138 1009.4709 1020.9051 1029.1026 1035.3103 1048.0873 1055.3626 1060.8325 1071.0752 1077.2224 1084.5155 1090.2431 1094.6988 1096.9332 1106.9389 1111.2662 1115.8185 1125.6043 1136.9064 1146.2348 1165.4156 1167.1363 1170.0739 1176.6327 1180.0920 1181.5879 1185.8678 1191.1184 1194.7811 1195.9476 1205.5499 1214.3018 1242.0397 1251.0959 1260.9802 1271.6284 1276.4793 1282.8168 1284.2406 1287.1484 1298.0248 1313.6557 1324.3883 1333.6850 1338.3362 1352.3469 1362.2761 1378.5255 1379.4945 1394.4799 1403.0324 1420.4065 1423.4505 1428.0443 1437.9026 1443.3500 1453.5869 1454.9597 1461.8999 1462.9105 1467.4866 1475.4462 1482.2290 1486.5520 1504.2671 1509.2423 1511.8331 1513.7630 1515.2011 1523.2910 1525.9557 1534.0414 1534.7153 1543.3507 1546.0761 1549.8293 1552.2381 1555.9806 1562.7508 1563.7842 1566.3263 1567.8494 1572.5196 1573.0352 1573.6309 1576.1138 1597.1085 1598.6525 1605.8414 1613.3432 1615.4886 1620.6192 1628.5468 1633.0536 1635.0077 1635.5100 1639.0128 1640.3233 1642.3841 1643.0203 1647.3175 1648.3858 1650.5896 1651.9742 1652.6089 1655.6141 1659.7913 1666.7430 1676.5237 1704.6330 1907.2986 1908.6546 1946.9951 2012.6723 3170.8499 3178.9949 3188.2578 3196.3894 3197.5845 3197.7785 3204.4762 3204.9053 3207.0689 3211.2885 3215.2088 3217.2620 3220.2306 3221.4652 3226.5134 3229.5939 3233.3826 3240.7921 3242.7228 3247.2256 3251.2219 3252.8722 3256.4756 3257.5714 3260.7625 3265.9629 3276.2359 3276.9889 3279.3851 3281.0629 3285.9535 3291.7081 3292.6739 3294.3565 3295.2978 3300.3901 3303.0137 3303.9596 3312.1572 3312.5881 3320.9851 3327.4361 3330.4700 3334.5634 3341.8820 3348.7485 3349.6361 3629.6080 4.2762 4.7007 4.8045 4.0383 3.9624 3.0557 2.6905 3.3923 3.5363 1.9563 1.3730 1.2961 3.5339 4.1844 4.2029 3.9799 3.3776 3.6658 3.4157 4.3796 2.6856 2.7174 2.1564 3.2847 4.5347 1.5495 1.1779 1.7233 1.6325 2.3760 1.7110 1.8661 2.1649 2.5088 2.3319 2.2362 2.4431 2.2679 2.9469 2.6225 3.0774 2.9003 2.6817 3.2199 1.8878 3.0746 2.4563 3.0417 2.9632 2.8068 3.4577 3.4499 3.2679 3.3159 3.2201 3.1655 3.4464 2.9525 3.5800 3.0492 2.6164 3.3094 4.0587 3.0277 3.3755 3.9430 2.8366 2.9214 2.5255 3.0936 3.2483 3.8493 1.8921 2.1030 2.3197 1.7559 2.3073 2.4831 2.7002 2.1459 1.4355 2.1129 1.9829 1.9564 2.5476 1.9868 2.6373 2.2789 1.8320 1.5817 2.4416 2.3118 2.0218 2.0543 1.4167 1.8478 2.1401 1.8400 1.9819 1.9116 1.7934 2.0062 1.9278 1.8708 1.9794 1.7251 2.3919 2.0538 2.1305 1.8282 1.9110 1.9239 2.1807 2.2717 2.1217 2.2936 1.8049 2.4257 2.6253 1.7757 2.0083 1.8322 1.9754 1.6180 2.2522 2.4367 1.3809 1.5588 1.6316 1.5930 1.4034 1.3794 1.2318 1.4940 1.4336 1.2081 2.9206 1.4325 1.3923 1.2816 2.7296 1.3723 1.2657 1.2817 1.4029 1.3712 1.4087 1.6900 1.5522 1.3725 1.2800 1.6720 1.3834 1.4578 1.3947 1.5060 1.4326 1.3657 1.5362 1.4839 1.6635 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0.7003 0.8999 0.7905 0.6961 0.8927 1.1325 0.9179 1.0796 1.2904 0.9735 1.0741 0.9382 1.2146 1.3428 1.6468 0.8538 0.9530 1.1137 0.8815 1.1818 1.3085 1.4501 1.1692 0.7944 1.2262 1.1581 1.1599 1.5221 1.1929 1.6195 1.4220 1.1569 1.0237 1.6022 1.5328 1.3666 1.4045 0.9817 1.2941 1.5110 1.3044 1.4308 1.3909 1.3156 1.4976 1.4681 1.4482 1.5840 1.3845 1.9294 1.6753 1.7481 1.5039 1.5833 1.6082 1.8341 1.9143 1.8167 1.9926 1.6405 2.2370 2.4595 1.6918 1.9280 1.7765 1.9196 1.5794 2.2358 2.4775 1.4270 1.6336 1.7218 1.7165 1.5344 1.5444 1.3811 1.7117 1.6627 1.4361 3.4866 1.7212 1.6961 1.5731 3.3981 1.7116 1.5938 1.6161 1.7800 1.7587 1.8234 2.2003 2.0695 1.8419 1.7237 2.2574 1.8713 1.9930 1.9134 2.0880 1.9880 1.9167 2.1636 2.1000 2.3614 1.8929 2.0769 2.1093 2.0418 2.1339 1.8786 1.8664 1.8188 1.8576 1.6773 1.8323 1.6370 1.6188 1.6307 1.6198 1.7051 1.6866 1.6950 1.7275 1.7251 1.6804 1.6690 1.6900 1.7433 1.7156 1.7542 1.7358 1.7400 1.7300 1.7728 1.7275 1.7633 2.4006 16.5896 9.8680 22.3641 27.1707 6.4233 6.4412 6.3721 6.4962 6.4083 6.5266 6.4609 6.4744 6.4898 6.3151 6.5546 6.5400 6.5147 6.4910 6.4819 6.3795 6.3951 6.4673 6.6308 6.7427 6.8099 6.6322 6.8360 6.6584 6.8789 6.9312 6.9151 6.9602 6.9875 6.9856 6.9988 7.0411 7.0366 7.0693 6.9928 7.0655 7.0112 7.0439 7.1480 7.0670 7.0946 7.0879 7.1143 7.1480 7.2668 7.3038 7.2851 8.4109 0.0981 0.0932 0.2475 0.6906 0.0333 2.3446 2.5277 0.7595 0.5912 1.7818 0.4318 0.1054 1.3337 5.3217 0.4721 2.5134 3.4357 4.1127 1.7442 2.9955 4.2697 2.4096 3.0411 3.5668 4.8913 1.8762 0.6067 0.5459 2.3622 0.7937 0.6849 0.5587 0.7680 0.7783 0.7870 0.0413 0.6972 0.1581 0.9151 2.3632 2.8705 3.2641 0.8170 2.8803 1.1055 0.6779 1.0441 0.1227 2.0392 1.0608 0.8197 2.5317 1.5492 1.6260 1.5983 0.6410 1.4529 5.7205 6.7283 9.3464 21.3696 2.4451 13.0267 3.9235 4.2794 13.8469 6.5930 1.2251 7.2607 2.1075 3.3420 2.6136 1.3745 0.4831 6.8092 16.5382 0.1884 1.7853 1.7286 6.4269 3.2796 5.4227 0.9617 2.4913 3.7025 5.7020 1.1622 4.0224 1.1509 1.0956 0.9056 4.2603 0.7395 2.2029 25.3442 3.1351 1.0235 10.3293 20.9859 1.2822 6.5396 2.4984 2.6482 5.1256 29.5785 24.6142 3.0901 52.3171 82.6197 12.3760 22.1373 14.2745 34.3600 42.6543 13.1258 12.7603 2.1429 8.5215 9.4084 5.6295 4.5625 24.7516 6.0058 10.4472 9.0005 4.8500 7.1774 0.6517 5.5125 4.2625 2.2263 32.7198 8.0237 4.5355 60.7670 14.8371 489.3029 10.3544 13.8559 1.4321 415.9262 15.7879 4.1252 28.8531 1.1521 53.4536 5.8813 7.6722 3.1704 0.0894 5.9321 0.7002 1.2473 6.2385 4.7434 2.6773 5.0703 17.3520 1.9048 27.7838 3.5616 4.3361 3.9729 3.4386 130.1279 60.0902 13.1290 11.4239 10.9748 9.2370 18.8446 4.6467 23.6129 10.0352 11.9747 5.8857 7.5171 0.9516 6.5638 1.0823 3.0803 5.9833 7.2225 9.7873 3.1560 0.1428 4.4763 5.3069 11.4696 12.4784 4.1925 1.5502 10.2195 16.9793 6.4341 124.9905 406.0056 323.3575 25.2134 2.8823 62.8248 0.4479 21.9274 6.8137 66.2911 8.0300 13.6453 13.0976 9.6807 46.3074 35.9240 37.8969 27.7938 4.1600 0.4382 23.2159 9.4774 20.2539 7.0879 14.6919 36.1536 19.7132 33.3621 76.0380 15.0482 7.3621 63.7485 18.9328 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5.3080 5.1033 2.0643 2.0520 2.5693 5.0498 2.8640 10.0684 5.4876 5.7053 8.7802 15.9269 10.3167 6.6283 2.7644 5.8773 2.4357 14.5320 4.4633 6.1146 0.9274 2.8053 4.1542 7.9372 2.1129 8.4520 3.2612 2.9581 3.5401 4.5041 3.9764 5.1115 3.2801 2.2884 3.5783 3.5247 2.2904 7.2721 1.3902 3.8258 1.4549 4.6222 3.9841 1.1113 1.0672 1.7735 1.6560 3.3106 4.8339 10.1065 11.5933 12.2174 13.6969 18.1320 24.5701 4.0908 10.3777 3.9599 14.2562 15.9876 13.0451 19.3691 9.2561 11.3506 3.2284 17.0561 6.9080 17.4078 5.4967 3.4578 7.7803 1.3595 40.0190 3.8114 4.4625 3.4612 26.8974 15.1906 103.3041 28.3686 44.6332 55.3969 63.8618 134.2456 40.7337 85.0734 21.7967 43.3082 40.8586 17.7611 151.5985 102.6254 106.2500 76.7813 81.7637 45.4311 19.5252 95.0370 181.5286 51.0806 49.7120 27.6495 52.6495 84.6780 45.4488 42.8584 37.8456 106.9234 50.5155 36.3793 19.1539 54.6763 57.7687 163.6865 66.6198 71.4555 70.4721 17.1712 51.3758 127.9002 81.3339 69.6238 39.5570 91.6352 0.7436 0.7429 0.5832 0.7405 0.6838 0.7148 0.7435 0.7095 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0.8444 0.8353 0.6327 0.4675 0.0801 0.4586 0.7724 0.8230 0.7804 0.2564 0.8494 0.2226 0.6807 0.6628 0.1008 0.5014 0.0166 0.8003 0.7567 0.2249 0.8570 0.0614 0.0307 0.0284 0.2261 0.0760 0.1253 0.7647 0.1232 0.4302 0.1979 0.8457 0.8484 0.1608 0.6899 0.7651 0.7337 0.8539 0.8055 0.8523 0.8201 0.7864 0.8570 0.2793 0.5697 0.7838 0.5194 0.5087 0.7584 0.3656 0.4371 0.7501 0.7816 0.7070 0.3999 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 6 6 1 6 6 6 7 1 6 6 1 6 6 1 6 1 6 6 1 6 6 6 6 1 6 1 6 6 6 6 6 6 6 1 6 8 6 8 6 6 6 8 6 8 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 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 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 1.00783 1.00783 1.00783 7114.5310 41002.2562 44073.3744 1.00000 -0.00101 0.00191 0.00099 0.99995 0.01040 -0.00192 -0.01040 0.99994 1 0.01217 0.00211 0.00197 0.25367 0.04402 0.04095 11.47 30.01 32.97 53.26 69.37 85.74 89.58 105.31 114.43 118.45 137.39 148.81 173.12 184.74 207.36 210.40 224.08 244.25 256.91 271.78 303.26 309.23 314.85 333.07 347.10 357.58 358.42 368.14 382.26 406.27 418.75 426.02 436.39 451.19 470.41 471.90 500.19 520.97 525.87 563.52 579.63 601.09 611.48 621.60 651.49 665.72 689.34 696.01 706.05 722.88 737.40 744.05 774.56 796.53 851.48 872.81 891.66 912.92 939.76 954.37 966.86 973.52 990.12 1032.10 1060.05 1072.30 1098.10 1136.55 1142.44 1174.51 1205.14 1226.03 1259.13 1261.79 1298.76 1328.06 1341.48 1360.70 1373.65 1383.61 1394.41 1427.96 1432.48 1443.29 1448.87 1452.40 1468.85 1480.65 1489.58 1507.96 1518.43 1526.30 1541.04 1549.88 1560.38 1568.62 1575.03 1578.24 1592.64 1598.86 1605.41 1619.49 1635.75 1649.18 1676.77 1679.25 1683.48 1692.91 1697.89 1700.04 1706.20 1713.75 1719.02 1720.70 1734.52 1747.11 1787.02 1800.05 1814.27 1829.59 1836.57 1845.69 1847.74 1851.92 1867.57 1890.06 1905.50 1918.88 1925.57 1945.73 1960.01 1983.39 1984.78 2006.35 2018.65 2043.65 2048.03 2054.64 2068.82 2076.66 2091.39 2093.36 2103.35 2104.80 2111.39 2122.84 2132.60 2138.82 2164.30 2171.46 2175.19 2177.97 2180.04 2191.68 2195.51 2207.14 2208.11 2220.54 2224.46 2229.86 2233.32 2238.71 2248.45 2249.94 2253.59 2255.79 2262.50 2263.25 2264.10 2267.68 2297.88 2300.10 2310.45 2321.24 2324.33 2331.71 2343.12 2349.60 2352.41 2353.13 2358.17 2360.06 2363.02 2363.94 2370.12 2371.66 2374.83 2376.82 2377.74 2382.06 2388.07 2398.07 2412.14 2452.59 2744.18 2746.13 2801.29 2895.79 4562.15 4573.86 4587.19 4598.89 4600.61 4600.89 4610.53 4611.14 4614.26 4620.33 4625.97 4628.92 4633.19 4634.97 4642.23 4646.67 4652.12 4662.78 4665.55 4672.03 4677.78 4680.16 4685.34 4686.92 4691.51 4698.99 4713.77 4714.86 4718.30 4720.72 4727.75 4736.03 4737.42 4739.84 4741.20 4748.53 4752.30 4753.66 4765.46 4766.08 4778.16 4787.44 4791.80 4797.69 4808.22 4818.10 4819.38 5222.20 0.811520 0.845283 0.846227 0.744859 -1554.818429 -1554.784666 -1554.783722 -1554.885090 3.399899D-04 MUNgauss RevisionA2.0 retrievium 20-Jul-2020 DUDE C[C@H]1CCC(=[NH+]C1)[C@@H](C)[C@@H]2[C@@H](C[C@@H]3[C@]2(CC[C@@H]4[C@@H]3CC=C5[C@]4(CC[C@@H](C5)OC(=O)C)C)C)OC(=O)C C43737207 RHF 6-31G(d) (6D,10F) C1 498.358334 |X|Y|Z| 55.661275 37.158361 146.873650 67.222996 24 6 7 23 1 |36.858105| |12.465189|36.858105| |8.905145|17.508393|0.500000| |7.485377|12.462271|0.247623|36.858105| |4.902587|7.591738|0.195835|12.470040|36.858105| |4.381316|6.630343|0.172219|7.498699|12.673235|36.858105| |4.982197|7.648390|0.188433|6.811774|7.906205|14.948971|53.358707| |4.138529|5.630853|0.145365|5.014166|5.721344|9.687122|25.649828|0.500000| |7.598154|12.498060|0.248650|7.677153|6.517003|7.726034|17.550084|0.250976|36.858105| |3.247332|4.346080|0.118411|4.854576|7.355458|12.544688|10.607394|0.204544|4.935442|36.858105| |3.071587|4.054717|0.114055|4.706428|7.493501|9.271180|8.090230|0.150242|4.237355|17.684234|0.500000| |2.922279|3.685516|0.095880|4.279319|5.793044|7.703215|7.926016|0.158321|4.164486|12.283029|0.251920|36.858105| |2.868548|3.685636|0.104409|3.736865|4.926552|7.364131|8.743068|0.201036|4.331803|12.142034|0.246549|7.080491|36.858105| |3.143274|4.106919|0.119497|3.910701|4.963747|7.513208|10.177559|0.245045|4.987693|8.842796|0.193175|5.504578|17.587206|0.500000| |2.494355|3.044476|0.084014|3.048417|3.712058|5.109717|6.786048|0.168130|3.656300|7.081281|0.154274|6.151711|12.258111|0.245702|36.858105| |2.426766|2.915907|0.081471|2.818023|3.311819|4.427740|6.264929|0.159262|3.532481|5.441079|0.124852|4.652416|8.931674|0.234809|17.696938|0.500000| |2.125839|2.531543|0.070321|2.603059|3.157195|3.969915|5.023626|0.114884|2.883670|5.526029|0.137201|5.338899|7.672047|0.158471|12.401532|0.244649|36.858105| |2.128043|2.559379|0.072614|2.679010|3.354721|4.055092|4.853273|0.105328|2.801494|5.845465|0.164296|5.153671|7.787693|0.157974|7.704821|0.170915|12.317671|36.858105| |2.149703|2.590523|0.072719|2.799981|3.575477|4.202555|4.826551|0.101659|2.788653|6.286672|0.188199|6.002479|6.863395|0.139342|6.359432|0.137729|8.902054|17.493009|0.500000| |2.440290|3.024568|0.088203|3.099424|3.994786|5.019194|5.932066|0.127872|3.316248|7.232701|0.205845|5.164073|12.102341|0.245094|7.905572|0.187996|7.797441|12.325087|0.247016|36.858105| |2.266398|2.734004|0.081038|2.678889|3.244020|3.948655|5.090875|0.112647|3.011950|4.849960|0.132666|3.758565|7.505942|0.206175|6.417963|0.189969|6.182088|7.542772|0.153514|12.287491|36.858105| |1.935654|2.269412|0.067028|2.251304|2.664063|3.063624|3.933774|0.085106|2.432703|3.666613|0.104354|3.068569|4.867678|0.129555|4.584974|0.132876|5.076715|6.456223|0.136352|7.391508|12.441630|36.858105| |1.767544|2.049963|0.059297|2.070343|2.439649|2.791843|3.561833|0.077337|2.205353|3.424195|0.096843|3.055621|4.367325|0.109408|4.530967|0.126296|5.825522|7.390348|0.152420|6.234734|7.441102|12.377423|36.858105| |1.745707|2.013652|0.057745|2.014897|2.345573|2.726988|3.555396|0.078724|2.203603|3.318128|0.090611|3.020034|4.313455|0.108893|4.892519|0.142215|6.422441|6.727713|0.138594|5.589196|6.816899|8.920063|17.497142|0.500000| |1.841821|2.158695|0.061772|2.241311|2.708542|3.097074|3.809075|0.081662|2.311540|4.018779|0.116685|3.682724|4.920128|0.114238|5.002262|0.126348|7.265084|12.335238|0.249103|7.316327|6.432228|7.545532|12.369126|0.248002|36.858105| |1.827637|2.141357|0.061744|2.247824|2.732458|3.025525|3.656325|0.076606|2.243082|3.862645|0.117888|3.500250|4.450594|0.105507|4.184158|0.105847|5.433082|8.956588|0.225925|6.658790|5.689062|6.850506|8.915344|0.175315|17.517773|0.500000| |1.663358|1.915688|0.054008|2.002557|2.367692|2.664136|3.316766|0.071119|2.051247|3.366963|0.095866|3.340370|3.856607|0.091001|4.205688|0.106186|6.246286|7.540081|0.192731|4.839786|4.359021|4.893959|7.503646|0.193460|12.436131|0.249223|36.858105| |1.486879|1.686102|0.047751|1.745462|2.018747|2.227087|2.821106|0.060250|1.789200|2.689324|0.076662|2.646135|3.044272|0.075154|3.273748|0.086681|4.364427|4.925391|0.126450|3.725393|3.647473|4.383920|6.680786|0.173646|7.534782|0.183793|12.698431|36.858105| |1.449020|1.636926|0.046786|1.674539|1.922100|2.111792|2.701956|0.057696|1.730281|2.498464|0.071339|2.389332|2.872330|0.072838|3.029377|0.082794|3.825882|4.345191|0.107959|3.566646|3.735769|4.861032|7.481162|0.185936|6.578525|0.168740|7.595928|14.418823|36.858105| |1.556814|1.772228|0.051265|1.792103|2.068415|2.291981|2.942597|0.063019|1.875603|2.705850|0.077436|2.484023|3.226982|0.083207|3.314242|0.092787|4.050743|4.793648|0.112552|4.214642|4.812219|7.363214|12.172560|0.247682|7.365538|0.189415|6.286065|7.582149|12.439227|36.858105| |1.474587|1.659124|0.048025|1.650470|1.867912|2.072459|2.725077|0.058834|1.765611|2.375820|0.066645|2.184015|2.842548|0.075765|2.980588|0.086857|3.455358|3.745974|0.088793|3.492732|4.218828|6.032429|7.542601|0.206347|4.891206|0.124046|4.447140|5.246828|7.616431|12.267669|36.858105| |1.320208|1.466662|0.042312|1.463073|1.634680|1.783038|2.349186|0.050298|1.546622|2.009909|0.056591|1.881830|2.322694|0.062180|2.423451|0.069839|2.766244|2.954380|0.073109|2.753763|3.160276|4.123844|4.854785|0.132986|3.719798|0.098501|3.644778|4.544046|6.510204|7.336903|12.443139|36.858105| |1.257777|1.393329|0.039851|1.402961|1.566444|1.703203|2.233755|0.047761|1.469652|1.931541|0.054343|1.850815|2.193857|0.057841|2.324036|0.065824|2.714945|2.858679|0.072222|2.561570|2.804793|3.490257|4.340695|0.121247|3.623000|0.095394|3.875196|5.277318|7.516185|6.264991|7.536876|12.532296|36.858105| |1.176447|1.294341|0.036992|1.303510|1.444496|1.556559|2.045491|0.043535|1.358021|1.745713|0.049196|1.681054|1.953843|0.051821|2.053801|0.058054|2.357377|2.472443|0.063525|2.246825|2.434096|2.951966|3.505612|0.097229|3.039052|0.081649|3.247297|4.252926|5.507338|4.736849|5.492145|8.832245|17.640578|0.500000| |1.302121|1.451639|0.041454|1.479990|1.670744|1.809118|2.336682|0.049655|1.523954|2.084523|0.059391|2.011670|2.342121|0.060598|2.456851|0.067891|2.957469|3.228900|0.082853|2.790844|2.942327|3.680892|4.843108|0.127635|4.325110|0.116619|4.900253|7.750657|12.565632|7.339674|6.491799|7.601735|12.489118|0.246469|36.858105| |1.260549|1.394107|0.039626|1.398561|1.555572|1.709252|2.262088|0.048831|1.486507|1.939624|0.053742|1.878360|2.219108|0.058448|2.424378|0.069322|2.845791|2.858853|0.071702|2.530452|2.770871|3.319911|4.167032|0.125856|3.507785|0.088656|3.865294|5.060837|6.317443|5.304020|6.515150|8.057006|13.306267|0.259005|7.827134|73.516695| |1.183440|1.300464|0.036745|1.309330|1.446710|1.580690|2.094689|0.045111|1.384975|1.783159|0.049288|1.756476|2.002886|0.052653|2.197888|0.062272|2.564315|2.533626|0.064978|2.232813|2.380867|2.745381|3.360965|0.100848|3.012921|0.076910|3.433204|4.397979|4.917906|4.010915|4.493043|5.301919|8.021773|0.209707|6.139408|25.506541|36.858105| |1.123841|1.230727|0.034758|1.245268|1.372787|1.484746|1.958379|0.041869|1.300956|1.668034|0.046441|1.651560|1.844102|0.048439|1.994111|0.055901|2.313386|2.322705|0.060641|2.053461|2.155455|2.473460|2.980729|0.086544|2.755333|0.072078|3.159739|4.076184|4.475046|3.580336|3.829107|4.629031|7.081458|0.216510|6.007316|15.253956|16.035191|73.516695| |1.181884|1.294413|0.036375|1.297447|1.425005|1.568056|2.098609|0.045531|1.390681|1.760474|0.048024|1.749249|1.981052|0.052248|2.222197|0.063519|2.564447|2.435701|0.062384|2.153051|2.292583|2.554829|3.066835|0.095285|2.781954|0.069830|3.154916|3.749729|3.932887|3.396253|3.798272|4.097024|5.160060|0.133921|4.322738|14.465381|12.660937|14.162358|36.858105| |1.536558|1.745420|0.050979|1.773579|2.046292|2.210141|2.807937|0.059022|1.809879|2.564663|0.075420|2.325993|2.955228|0.077282|2.871485|0.079427|3.343347|4.115991|0.101974|3.877634|4.304022|6.411009|7.395904|0.152762|5.823353|0.180583|4.843295|5.528728|7.635788|12.316159|7.523690|6.044508|5.061067|0.117330|6.019956|7.183421|3.256723|5.450115|2.759677|36.858105| |2.483231|3.090983|0.092494|3.257091|4.313707|4.870897|5.464808|0.109644|3.183069|6.400737|0.224471|4.588620|7.293532|0.176498|4.975782|0.123472|4.976593|7.408691|0.197199|12.394244|7.617426|6.086329|5.006152|0.118121|5.879283|0.180087|4.121513|3.343687|3.254867|3.817566|3.132499|2.559322|2.375990|0.058835|2.621112|4.053932|2.027118|3.378349|1.923779|3.883387|36.858105| |2.529147|3.033381|0.080680|3.058220|3.589597|4.896171|6.811310|0.172439|3.749404|6.169022|0.131441|6.573666|7.390075|0.171889|13.283161|0.263684|7.929645|5.285381|0.137637|5.101033|4.335474|3.418418|3.470284|0.104379|3.838992|0.092405|3.535434|2.834490|2.591240|2.725265|2.502830|2.108471|2.061242|0.051324|2.167863|3.867347|2.021431|3.283854|2.081226|2.394417|3.789587|73.516695| |2.742296|3.248367|0.084834|3.147562|3.513618|4.785110|7.441156|0.202958|4.244787|5.193516|0.112149|5.301393|5.860085|0.157700|8.003607|0.211436|5.255057|3.986534|0.104550|4.123566|3.744059|2.977710|2.927286|0.087710|3.101337|0.076736|2.863314|2.397707|2.242065|2.373476|2.240178|1.914372|1.857763|0.046729|1.921488|3.487277|1.832793|2.985445|1.901324|2.119561|3.254249|25.762754|36.858105| |3.097032|3.723549|0.097854|3.420167|3.748719|5.238565|9.117648|0.285194|5.181257|5.183979|0.112226|4.734683|6.015883|0.183956|7.016654|0.206725|4.546713|3.716915|0.096194|4.143010|3.904818|3.022271|2.847259|0.084272|2.935677|0.073782|2.635284|2.243859|2.141234|2.314701|2.208286|1.882991|1.799079|0.045371|1.845556|3.346498|1.745659|2.846648|1.798575|2.096524|3.325672|15.334107|15.871165|73.516695| |2.477495|2.806071|0.072246|2.751254|2.948594|3.711569|5.633423|0.138493|3.539077|3.897960|0.089211|4.305950|4.075902|0.109161|5.178823|0.138694|4.107613|3.206183|0.086397|3.172863|2.928984|2.463028|2.481853|0.074513|2.627395|0.065681|2.533712|2.168935|2.017300|2.084627|1.988508|1.737593|1.711104|0.043441|1.762727|3.240692|1.734114|2.838715|1.823862|1.867086|2.629940|14.439582|12.697821|14.145810|36.858105| |17.579384|8.819258|0.214687|6.784609|4.539168|3.847427|5.594284|0.096390|5.518853|2.954616|0.079887|2.670863|2.609344|0.078436|2.263210|0.061034|1.969419|2.000887|0.056441|2.283931|2.123934|1.841495|1.682017|0.045825|1.753758|0.048804|1.586423|1.426724|1.393908|1.495596|1.414321|1.273407|1.213414|0.031629|1.258436|2.150301|1.136591|1.926573|1.130083|1.490814|2.376224|4.032783|2.410399|4.751582|2.192777|0.500000| |17.561485|8.770869|0.212185|5.459904|4.073057|3.883272|6.224169|0.110595|6.945899|2.977971|0.077748|2.663271|2.739550|0.084814|2.418401|0.066609|2.053443|2.040083|0.056503|2.345144|2.231358|1.908220|1.732569|0.047780|1.779953|0.048829|1.606505|1.445724|1.417845|1.530034|1.463904|1.311516|1.243996|0.032348|1.278509|2.221146|1.171664|1.973726|1.173196|1.506501|2.357428|4.342130|2.684814|5.485279|2.430109|0.302239|0.500000| |17.547973|8.772253|0.173376|6.809364|4.513179|4.100177|6.327147|0.109535|6.824011|3.103399|0.080693|2.910533|2.713993|0.080974|2.417392|0.064923|2.069619|2.044947|0.057749|2.296340|2.119078|1.821687|1.687855|0.046558|1.769254|0.048562|1.617763|1.445293|1.400231|1.490514|1.411977|1.269027|1.217158|0.031666|1.261106|2.177894|1.156185|1.954044|1.159352|1.462753|2.306957|4.468044|2.750405|5.429798|2.548963|0.301627|0.301208|0.500000| |6.865486|8.807371|0.211940|17.585460|8.888217|5.527071|6.781790|0.109482|5.545805|4.034574|0.114067|3.622284|3.214159|0.092643|2.655658|0.068714|2.334413|2.441350|0.071158|2.795992|2.446264|2.102450|1.935024|0.051939|2.089355|0.058937|1.875241|1.651841|1.591161|1.699059|1.564955|1.398295|1.341323|0.034774|1.416638|2.363027|1.246541|2.117982|1.229739|1.702367|3.025379|4.682675|2.677267|5.107388|2.382666|0.203415|0.140014|0.170618|0.500000| |6.810500|8.840877|0.174113|17.528258|8.839211|6.506796|8.406464|0.132320|6.990855|4.509492|0.118032|4.343713|3.465540|0.098428|2.949884|0.075288|2.531621|2.548122|0.074523|2.853183|2.466921|2.093389|1.961044|0.053478|2.134047|0.058998|1.941754|1.692051|1.611537|1.704599|1.573487|1.401800|1.354717|0.035024|1.429165|2.414688|1.279743|2.166005|1.274831|1.673166|2.919461|5.464029|3.202089|6.053264|2.882800|0.166711|0.139865|0.202604|0.303551|0.500000| |4.476029|6.619690|0.200221|8.786490|17.494937|9.167532|8.696560|0.137779|5.459631|6.580539|0.208929|4.881414|4.833304|0.137979|3.538413|0.089142|3.075825|3.400640|0.099699|4.201088|3.436111|2.833444|2.536279|0.066642|2.794287|0.079807|2.394134|2.055460|1.978178|2.156447|1.938589|1.692662|1.608532|0.041196|1.718024|2.812394|1.462208|2.469882|1.428712|2.170711|4.899437|5.816579|3.157559|6.032885|2.642596|0.120229|0.106622|0.110077|0.219135|0.173493|0.500000| |4.048862|5.509881|0.141370|8.747595|17.579122|9.014644|8.118128|0.131812|4.974243|7.062557|0.214706|6.431169|4.550750|0.119779|3.555240|0.086311|3.148853|3.378560|0.103916|3.827181|3.039558|2.559037|2.403250|0.063930|2.734418|0.077270|2.430981|2.059055|1.936273|2.051980|1.833458|1.613865|1.562434|0.040076|1.682780|2.754858|1.448727|2.455262|1.423883|2.032820|4.174197|6.211590|3.323203|6.039333|2.860058|0.107061|0.094724|0.108398|0.206081|0.217062|0.305339|0.500000| |7.085694|8.787398|0.174294|6.684705|5.478361|6.279619|12.513433|0.211113|17.581710|4.389270|0.104256|4.040552|3.828738|0.116983|3.424809|0.091429|2.736314|2.600268|0.072494|2.961629|2.689455|2.214655|2.050771|0.057406|2.159570|0.057916|1.955062|1.709487|1.642895|1.758274|1.660555|1.465361|1.404002|0.036138|1.454782|2.539529|1.340781|2.242062|1.354621|1.686325|2.807445|6.578768|4.324618|9.094931|3.798488|0.142445|0.178841|0.208742|0.138586|0.198674|0.124543|0.126145|0.500000| |6.670726|8.773687|0.219860|5.557210|4.999798|5.952899|12.575829|0.228926|17.622776|4.280405|0.103424|3.584126|4.104709|0.137075|3.551248|0.099288|2.787467|2.688377|0.072744|3.209659|3.047173|2.455172|2.197168|0.061392|2.250911|0.060351|1.990107|1.753327|1.712764|1.872666|1.787021|1.563155|1.474158|0.037845|1.514010|2.656402|1.387796|2.309427|1.397128|1.802458|3.038152|6.356230|4.134630|9.425285|3.435904|0.138766|0.198467|0.161029|0.123576|0.140481|0.126462|0.110635|0.302364|0.500000| |2.991802|3.705285|0.093732|4.164234|5.153901|6.987668|8.276723|0.173604|4.410458|8.617014|0.175048|17.655194|6.143966|0.142558|6.047104|0.130649|4.942433|4.373796|0.132841|4.376035|3.420037|2.801702|2.795789|0.078624|3.250905|0.084412|3.020821|2.444059|2.219280|2.297335|2.063782|1.788847|1.762570|0.044615|1.891190|3.217021|1.703179|2.838463|1.718204|2.129424|3.792783|13.677326|6.572894|9.835055|5.431233|0.074569|0.076210|0.084515|0.096320|0.122411|0.118092|0.151149|0.124732|0.105046|0.500000| |2.512839|3.070290|0.081596|3.469147|4.490068|5.567711|6.165637|0.128261|3.417578|8.768115|0.210963|17.633276|6.643990|0.137872|6.455572|0.131506|6.461944|6.157735|0.215735|5.403117|3.863676|3.241080|3.368300|0.092620|4.261694|0.110397|3.973952|3.027007|2.660028|2.714233|2.343879|2.012511|2.002769|0.050233|2.206632|3.624929|1.908982|3.187920|1.897130|2.501910|4.629769|11.896553|4.946198|7.555873|4.130883|0.064632|0.064597|0.069416|0.084606|0.097128|0.112126|0.137713|0.092356|0.084785|0.303138|0.500000| |2.968333|3.707344|0.095310|4.605399|6.286005|6.970156|7.007491|0.131674|3.954534|8.759678|0.226593|17.574783|5.319284|0.123504|4.575607|0.102621|4.197857|4.270098|0.140874|4.294587|3.233241|2.730269|2.714390|0.073544|3.255718|0.088776|3.003437|2.432856|2.203338|2.270841|1.997759|1.746847|1.724753|0.043869|1.881461|3.087300|1.634296|2.757611|1.619455|2.170273|4.162502|8.568037|4.182154|6.866484|3.622470|0.076538|0.073666|0.082872|0.110190|0.132954|0.142774|0.222160|0.107783|0.092873|0.302041|0.303436|0.500000| |2.054220|2.421012|0.066177|2.534999|3.046585|3.749955|4.711856|0.106086|2.743992|5.145207|0.128043|5.688143|6.063479|0.129458|8.834913|0.180001|17.604445|8.693085|0.229448|5.778115|4.608021|4.013511|4.667193|0.140274|5.987237|0.132206|6.031440|4.201330|3.538965|3.539340|3.039440|2.524757|2.546330|0.062145|2.802275|4.778763|2.486863|4.031468|2.510713|2.979204|4.214768|14.132633|5.150675|7.510512|4.303108|0.052942|0.054746|0.056271|0.063269|0.069798|0.080833|0.086582|0.073901|0.072617|0.149078|0.209193|0.124459|0.500000| |1.950962|2.280530|0.063673|2.304823|2.715509|3.326075|4.352572|0.099964|2.589781|4.282503|0.108727|4.123618|5.790499|0.133687|8.836373|0.230540|17.604477|8.651495|0.176860|6.197085|5.926192|5.268957|6.492641|0.229529|7.021643|0.140855|6.433262|4.747713|4.228514|4.475619|3.936966|3.085349|3.030990|0.071995|3.237431|5.815880|2.908797|4.558045|2.948347|3.484954|4.221945|11.427191|4.708763|7.371762|3.844652|0.050351|0.052941|0.052765|0.057983|0.062331|0.074149|0.074605|0.068603|0.070920|0.110032|0.132444|0.094375|0.305026|0.500000| |2.231632|2.663205|0.077732|2.568604|3.036826|3.777601|5.094569|0.117641|3.024037|4.545293|0.117428|3.666571|7.215428|0.205125|7.478039|0.261068|6.725638|6.679246|0.137048|8.712823|17.573708|8.945778|6.726148|0.201076|5.638206|0.131427|4.168803|3.522175|3.582641|4.471872|4.175304|3.127635|2.792535|0.067190|2.859206|5.064320|2.452698|3.892176|2.414986|3.792534|5.527063|8.695369|4.251831|7.901082|3.262454|0.057482|0.061607|0.058434|0.064562|0.066667|0.086809|0.078860|0.075991|0.086285|0.096180|0.104779|0.086223|0.135437|0.193667|0.500000| |2.422043|2.938610|0.089467|2.810139|3.367614|4.039358|5.304825|0.115342|3.200618|4.611074|0.127348|3.478529|6.640540|0.210825|5.274126|0.158659|4.722526|5.498295|0.124176|8.802873|17.513179|8.846321|5.456924|0.140005|4.826088|0.127238|3.522898|3.061614|3.174327|4.021915|3.685130|2.866303|2.518785|0.061797|2.604325|4.387150|2.140800|3.477090|2.064744|3.832563|7.219824|6.817123|3.491315|6.756185|2.748972|0.063160|0.066777|0.061912|0.071543|0.070581|0.101581|0.085319|0.077647|0.091626|0.088706|0.095685|0.084935|0.104427|0.125183|0.305397|0.500000| |1.848152|2.136024|0.063250|2.083775|2.406813|2.746531|3.622603|0.078809|2.293614|3.157581|0.088329|2.683882|4.098204|0.114291|3.990938|0.121074|4.234292|4.844838|0.107661|5.458176|8.941016|17.571340|8.785361|0.215756|5.491867|0.140002|4.060149|3.867309|4.453677|6.754629|6.745763|4.477830|3.582305|0.084399|3.569840|6.081600|2.786703|4.419956|2.602569|5.885580|4.680744|5.495586|2.778559|5.080806|2.329709|0.048860|0.051163|0.048269|0.054249|0.053946|0.070841|0.063725|0.058182|0.065334|0.069577|0.077686|0.066871|0.095763|0.126812|0.221222|0.215787|0.500000| |1.920854|2.250193|0.067125|2.253111|2.676352|2.982916|3.761831|0.079374|2.354263|3.518326|0.104155|2.930993|4.386201|0.117328|3.905391|0.109456|4.258382|5.658420|0.129253|6.641030|8.865119|17.604310|8.807966|0.174330|6.725010|0.199342|4.479167|4.107671|4.588041|6.777233|5.326019|3.908886|3.314327|0.079352|3.574800|5.407275|2.548029|4.169823|2.335578|7.340422|6.686376|5.373556|2.665265|4.832158|2.234360|0.051299|0.052360|0.049962|0.059203|0.057713|0.080759|0.071715|0.059256|0.065563|0.073360|0.085279|0.074113|0.097915|0.117645|0.175236|0.216582|0.305864|0.500000| |1.659345|1.909896|0.053556|2.030560|2.412534|2.666557|3.265255|0.069004|2.023943|3.382640|0.098281|3.470805|3.657624|0.085679|3.858525|0.094994|5.458160|6.705154|0.201904|4.445618|3.794915|4.082931|5.509179|0.140235|8.842244|0.224969|17.503185|8.952334|5.824412|4.877041|3.617687|3.109409|3.330775|0.080252|4.219078|5.826235|3.016203|5.088111|2.785936|4.198290|4.012838|5.982491|2.734371|4.453311|2.451112|0.044143|0.044181|0.045007|0.053072|0.054958|0.067516|0.070127|0.053829|0.053928|0.085791|0.117098|0.088605|0.158027|0.144202|0.099375|0.088083|0.095122|0.108753|0.500000| |1.672707|1.921726|0.053689|1.998193|2.343784|2.683388|3.390764|0.073837|2.090139|3.390834|0.093165|3.460355|3.930199|0.092342|4.631636|0.116535|7.376577|7.148540|0.178876|4.604605|4.186367|4.427895|6.419819|0.191926|8.777867|0.175220|17.510829|9.023625|6.092453|5.221230|4.107048|3.389573|3.626460|0.085011|4.307434|6.826289|3.485968|5.587935|3.352884|3.979613|3.733714|7.088544|3.160423|5.042167|2.821245|0.044007|0.044980|0.045463|0.051542|0.054320|0.064777|0.066653|0.055841|0.056408|0.089071|0.115910|0.084777|0.210749|0.227400|0.117484|0.093975|0.105482|0.108623|0.305316|0.500000| |1.395983|1.569674|0.044197|1.631116|1.867732|2.039623|2.591998|0.055153|1.660404|2.429492|0.069041|2.447164|2.677087|0.066517|2.890283|0.076361|3.748869|4.043293|0.108426|3.144884|3.043182|3.513201|4.858507|0.131565|5.455592|0.139833|8.681839|17.672390|9.201353|5.466243|4.272214|4.004373|4.944669|0.116179|7.256239|8.644906|4.584203|7.891076|3.883046|4.405309|2.874806|4.608616|2.216549|3.665641|2.047866|0.037287|0.037671|0.037895|0.043036|0.044241|0.052481|0.053271|0.044424|0.045088|0.063374|0.077715|0.063272|0.104669|0.111862|0.082628|0.072744|0.088403|0.092840|0.215407|0.205554|0.500000| |1.486923|1.671627|0.048077|1.655849|1.867789|2.099001|2.788395|0.060933|1.801371|2.411284|0.066448|2.236927|2.923635|0.077838|3.189753|0.094668|3.724061|3.811166|0.089170|3.492326|4.232500|5.613454|7.228756|0.239500|4.783462|0.115043|4.504651|5.155650|6.773353|8.816448|17.557854|8.936408|6.824782|0.140023|5.706446|12.939053|4.913740|7.044448|4.375465|5.503345|3.009432|4.779125|2.402428|4.177103|2.138067|0.039381|0.041099|0.039706|0.043327|0.044093|0.053285|0.050843|0.047306|0.050791|0.059384|0.066905|0.056283|0.090643|0.123399|0.123166|0.101028|0.174174|0.129738|0.100044|0.122402|0.118384|0.500000| |1.519731|1.710570|0.049942|1.685170|1.901354|2.107770|2.789015|0.060147|1.816212|2.383628|0.066906|2.148739|2.874830|0.078392|2.944555|0.087208|3.275455|3.574252|0.084535|3.536328|4.501218|6.628708|6.769042|0.179757|4.425761|0.115154|3.812610|4.194879|5.531297|8.764435|17.554784|8.896808|5.517180|0.123779|4.863191|8.713997|3.653596|5.677979|3.218326|7.028887|3.213786|4.362305|2.227786|3.974146|1.960238|0.040519|0.042108|0.040173|0.044436|0.044323|0.055249|0.051326|0.047102|0.051473|0.056443|0.063093|0.054652|0.079098|0.101641|0.122439|0.112974|0.236929|0.164156|0.088752|0.098525|0.097237|0.303598|0.500000| |1.278132|1.410984|0.040683|1.396976|1.546344|1.687620|2.247201|0.048262|1.491832|1.878608|0.052455|1.760478|2.169361|0.058796|2.277895|0.066512|2.542488|2.646078|0.065654|2.511374|2.908551|3.651577|4.083320|0.116315|3.188911|0.083848|3.120471|3.722213|4.871774|5.415251|8.855797|17.560244|8.897349|0.211933|5.532909|13.223324|5.141998|7.836454|4.163074|4.626909|2.323623|3.562704|1.844383|3.241413|1.684876|0.034213|0.035447|0.034148|0.037079|0.037239|0.044348|0.042214|0.039354|0.042139|0.046917|0.051885|0.045403|0.064662|0.079054|0.081591|0.074520|0.113495|0.095149|0.074983|0.082993|0.093687|0.218471|0.214674|0.500000| |1.296282|1.437463|0.041648|1.437064|1.603949|1.729731|2.267943|0.048142|1.500931|1.936920|0.055120|1.804999|2.209308|0.059382|2.252511|0.064386|2.539164|2.774688|0.069681|2.632656|2.991676|3.910301|4.377904|0.114024|3.474058|0.095770|3.342211|4.097457|5.719945|6.557444|8.777708|17.542361|8.956415|0.217712|6.835201|10.267541|4.310964|7.164666|3.397531|6.597386|2.524135|3.491191|1.791154|3.151230|1.625219|0.034910|0.035735|0.034522|0.038383|0.038115|0.046458|0.044022|0.039393|0.042081|0.047416|0.053329|0.046942|0.064640|0.076735|0.080302|0.076843|0.116930|0.108217|0.081377|0.084616|0.101485|0.174013|0.214372|0.303700|0.500000| |1.275705|1.419366|0.040694|1.450354|1.635179|1.749716|2.250337|0.047429|1.475808|2.000357|0.057631|1.918871|2.219257|0.057754|2.273402|0.062597|2.682506|2.996655|0.078088|2.655452|2.785516|3.493941|4.342940|0.109940|3.955532|0.112416|4.267955|6.129686|8.863403|6.505895|5.652713|6.845402|8.998533|0.220903|17.517313|10.136276|4.767781|8.754812|3.536786|6.504394|2.575213|3.570711|1.793063|3.085752|1.643440|0.034421|0.034759|0.034237|0.038806|0.038772|0.047036|0.045795|0.039029|0.040688|0.049859|0.058016|0.050337|0.070615|0.079602|0.073792|0.069714|0.094122|0.098124|0.106757|0.102350|0.161120|0.131301|0.126582|0.140566|0.201669|0.500000| |1.251291|1.389337|0.039433|1.423197|1.600348|1.727065|2.230408|0.047345|1.458683|1.986986|0.056436|1.952943|2.198726|0.056619|2.328140|0.063782|2.811048|3.004333|0.078776|2.562622|2.634952|3.158325|4.078741|0.110529|3.889250|0.104417|4.697624|7.451410|8.877768|5.427964|4.879355|5.535829|8.871358|0.212837|17.617981|12.694231|6.672804|12.798182|4.594054|4.614011|2.405918|3.724181|1.856870|3.143079|1.725736|0.033598|0.034062|0.033829|0.037864|0.038414|0.045398|0.045058|0.038931|0.040103|0.051224|0.059826|0.050978|0.075889|0.085010|0.071786|0.065055|0.084415|0.085017|0.116667|0.117958|0.234172|0.128187|0.107299|0.124222|0.140263|0.304701|0.500000| |1.251345|1.377144|0.038588|1.381995|1.525053|1.693734|2.266910|0.049486|1.490177|1.919705|0.052011|1.918129|2.177916|0.056977|2.495560|0.071285|2.932122|2.716294|0.069058|2.357259|2.496397|2.750999|3.372460|0.107990|3.085122|0.075668|3.569516|4.153125|4.185752|3.597960|3.916587|3.942943|4.788711|0.118101|4.276129|13.003916|8.939945|10.960650|17.574481|2.841022|2.067418|4.159942|2.114848|3.518134|2.027846|0.033108|0.034453|0.034143|0.036202|0.037788|0.042288|0.042359|0.040371|0.041512|0.052471|0.058239|0.048919|0.080113|0.095738|0.073926|0.061625|0.076969|0.068774|0.086138|0.109284|0.118479|0.129597|0.091660|0.108441|0.090586|0.095969|0.125271|0.500000| |1.172601|1.280439|0.036060|1.274042|1.392358|1.533968|2.068679|0.044992|1.378010|1.706970|0.046407|1.681247|1.931671|0.051528|2.162048|0.062697|2.441941|2.311937|0.058816|2.087703|2.262113|2.514160|2.937041|0.091773|2.604786|0.065559|2.848824|3.292093|3.535777|3.226695|3.775667|4.097025|4.794264|0.126063|3.835736|12.944632|8.942246|11.000200|17.575546|2.647713|1.864362|3.595301|1.870333|3.173898|1.792152|0.031122|0.032477|0.031900|0.033538|0.034714|0.038828|0.038418|0.037246|0.038692|0.046058|0.050176|0.043192|0.065619|0.078072|0.066742|0.057110|0.072589|0.063607|0.069890|0.083681|0.091871|0.122576|0.091022|0.122194|0.093879|0.089670|0.108183|0.302276|0.500000| |1.121434|1.222108|0.034231|1.228419|1.342477|1.468117|1.964657|0.042464|1.309129|1.638902|0.044742|1.644148|1.817921|0.047947|2.029143|0.057544|2.321642|2.204869|0.057345|1.954197|2.049861|2.250889|2.658579|0.081119|2.480350|0.063045|2.830349|3.312081|3.377212|2.908442|3.153877|3.410088|4.243496|0.115536|3.739050|10.401114|8.961165|13.301301|17.645490|2.441097|1.763677|3.430618|1.773094|2.974293|1.722150|0.029834|0.030892|0.030658|0.032418|0.033657|0.037282|0.037394|0.035584|0.036444|0.045007|0.049464|0.042560|0.064105|0.072825|0.059656|0.051700|0.063221|0.057852|0.071212|0.083492|0.098023|0.097703|0.075949|0.095876|0.081605|0.087736|0.114013|0.298417|0.298637|0.500000| |1.415718|1.591130|0.046306|1.618353|1.844384|1.969526|2.515336|0.052702|1.641788|2.251620|0.065982|2.078456|2.537341|0.066756|2.491080|0.068957|2.872351|3.403225|0.086800|3.187970|3.465140|4.736063|5.414064|0.123162|4.578949|0.139603|4.189420|5.090456|7.155818|8.708106|6.674770|6.547974|5.643424|0.135370|6.849659|7.416375|3.391325|5.833365|2.786783|17.609669|3.215740|3.788690|1.906044|3.343722|1.705385|0.038301|0.038599|0.037566|0.043399|0.042622|0.054111|0.051116|0.042769|0.045425|0.053279|0.061959|0.054417|0.072875|0.083418|0.087399|0.087784|0.126893|0.145198|0.104016|0.097690|0.119478|0.137113|0.168379|0.135520|0.223043|0.237607|0.141509|0.077869|0.074028|0.068954|0.500000| |1.576769|1.790873|0.052821|1.800400|2.067916|2.229617|2.853295|0.059881|1.850624|2.543744|0.074716|2.260552|2.955614|0.079204|2.815602|0.079180|3.151028|3.829578|0.094166|3.866457|4.528305|6.950611|6.543087|0.140184|4.979380|0.151396|4.009424|4.308147|5.522588|8.686637|7.013241|5.563081|4.344561|0.103872|4.679211|6.378172|2.915069|4.853298|2.529833|17.572385|3.945850|4.153642|2.098036|3.748060|1.836309|0.042555|0.043151|0.041421|0.048092|0.046829|0.061524|0.056383|0.047548|0.051602|0.057698|0.066378|0.058607|0.077110|0.090772|0.109073|0.116659|0.190818|0.240263|0.098107|0.095558|0.098892|0.143725|0.216533|0.125641|0.173277|0.138567|0.103913|0.072020|0.068824|0.062351|0.304279|0.500000| |1.592959|1.821095|0.053185|1.875317|2.191126|2.344378|2.925281|0.060879|1.873171|2.755289|0.082879|2.497181|3.110136|0.079979|2.945930|0.079475|3.457663|4.487375|0.114771|4.174355|4.324168|6.047259|6.862787|0.139173|6.461556|0.231809|5.203561|5.572816|6.732894|8.695128|5.463591|4.570476|4.162941|0.099607|5.179361|6.172762|2.918296|4.962470|2.517525|17.562955|4.405935|4.363386|2.153369|3.772879|1.891398|0.043060|0.043061|0.042111|0.050151|0.049026|0.064965|0.061040|0.048388|0.051309|0.062507|0.075043|0.065219|0.086370|0.096647|0.102791|0.106850|0.142602|0.205233|0.131074|0.113999|0.124006|0.122993|0.143492|0.102411|0.135407|0.156402|0.117999|0.072644|0.066463|0.062853|0.304351|0.300981|0.500000| |2.219866|2.684420|0.080649|2.794248|3.522619|3.830505|4.495108|0.090997|2.734028|4.707099|0.155489|3.692429|5.387250|0.137072|4.158863|0.107539|4.377083|6.456223|0.166760|8.767397|7.238527|7.025610|5.539463|0.123037|6.186597|0.208086|4.222456|3.561326|3.582432|4.363207|3.474957|2.821036|2.578517|0.063652|2.869644|4.297158|2.123080|3.549968|1.980856|4.730391|17.632149|5.768183|2.825023|5.116965|2.341117|0.059634|0.059109|0.057370|0.073603|0.070172|0.110778|0.095500|0.067779|0.073679|0.087563|0.105718|0.095049|0.103865|0.108887|0.143358|0.191529|0.145902|0.251144|0.112605|0.102414|0.083866|0.089758|0.100024|0.070159|0.078532|0.079579|0.071897|0.058626|0.053324|0.050235|0.105552|0.136021|0.154640|0.500000| |2.779292|3.538496|0.109746|3.665014|4.904534|5.406697|6.058583|0.117770|3.560206|6.316263|0.217401|4.317728|6.824723|0.187977|4.511798|0.115798|4.173769|5.435725|0.145485|8.734721|6.676871|5.155713|4.099590|0.100521|4.463975|0.132506|3.353834|2.825997|2.793200|3.265893|2.806562|2.331192|2.147196|0.053759|2.320237|3.676179|1.848911|3.087378|1.767435|3.359657|17.512860|6.321994|3.187654|5.998023|2.569783|0.074056|0.073238|0.070283|0.094702|0.088271|0.165520|0.124924|0.084690|0.094736|0.101510|0.114344|0.110955|0.100064|0.100721|0.140878|0.206249|0.118461|0.156752|0.090817|0.086650|0.068803|0.075193|0.081565|0.059730|0.064219|0.063666|0.059379|0.052438|0.047993|0.045202|0.079106|0.097659|0.102811|0.304116|0.500000| |2.458621|3.051718|0.089520|3.363781|4.578573|4.908769|5.266917|0.103206|3.084565|6.659873|0.267878|5.066361|6.334050|0.146918|4.544859|0.108926|4.700266|6.931133|0.219429|8.659528|5.503138|4.757469|4.341874|0.104130|5.494150|0.175063|4.117604|3.291171|3.106905|3.465272|2.824093|2.369013|2.252189|0.056212|2.525136|3.843122|1.950014|3.282819|1.849919|3.547884|17.567973|6.508153|3.117594|5.533893|2.573938|0.065830|0.063837|0.064111|0.087603|0.084540|0.143189|0.130416|0.076758|0.079799|0.111269|0.144072|0.133035|0.117278|0.108510|0.122238|0.142925|0.105575|0.143537|0.117627|0.102882|0.080070|0.075557|0.078797|0.059648|0.065109|0.069228|0.065436|0.055205|0.049405|0.047521|0.083747|0.097104|0.114545|0.305862|0.300303|0.500000| 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