Version2.0
2020-04-08T01:00:21Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
11-Feb-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC1=C(N=C([C@H]1C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)OC)CCCn4cc[nH+]c4)[O-])C)C(=O)OC C09177062
RHF
6-31G(d)
(6D,7F)
CC1=C(N=C([C@H]1C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)OC)CCCn4cc[nH+]c4)[O-])C)C(=O)OC
C01[X(C26H28N4O6)]
186
C1
596
COc1cccc(c1)[C@@H]1N(CCCn2cc[nH+]c2)C(=O)C(=C1C(=O)[C@@H]1C(=NC(=C1C)C(=O)OC)C)[O-]
COc1cccc(c1)[C@@H]1N(CCCn2cc[nH+]c2)C(=O)C(=C1C(=O)[C@@H]1C(=NC(=C1C)C(=O)OC)C)[O-]
COC(=O)C1=C(C)[C@@H](C(=N1)C)C(=O)C2=C([O-])C(=O)N(CCCn3cc[nH+]c3)[C@H]2c4cccc(OC)c4
InChIKey=UAAHGDMIHHVSTP-UGKGYDQZSA-N
InChI=1S/C26H28N4O6/c1-15-19(16(2)28-21(15)26(34)36-4)23(31)20-22(17-7-5-8-18(13-17)35-3)30(25(33)24(20)32)11-6-10-29-12-9-27-14-29/h5,7-9,12-14,19,22,32H,6,10-11H2,1-4H3/t19-,22-/m0/s1
InChI=1/C26H28N4O6/c1-15-19(16(2)28-21(15)26(34)36-4)23(31)20-22(17-7-5-8-18(13-17)35-3)30(25(33)24(20)32)11-6-10-29-12-9-27-14-29/h5,7-9,12-14,19,22,32H,6,10-11H2,1-4H3/t19-,22-/m0/s1/f/h32h,27H
CC1=C(N=C([C@H]1C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)OC)CCCn4cc[nH+]c4)[O-])C)C(=O)OC
C01[X(C26H28N4O6)]
186
C01
596
COc1cccc(c1)[C@@H]1N(CCCn2cc[nH+]c2)C(=O)C(=C1C(=O)[C@@H]1C(=NC(=C1C)C(=O)OC)C)[O-]
COc1cccc(c1)[C@@H]1N(CCCN2CNC=C2)C(=O)[C@@H]([C@H]1C(=O)[C@@H]1C(=NC(=C1C)C(=O)OC)C)O
COC(=O)C1=C(C)[C@@H](C(=N1)C)C(=O)[C@@H]2[C@@H](O)C(=O)N(CCCN3CNC=C3)[C@H]2c4cccc(OC)c4
InChIKey=XIWLVEMRJOTOIH-JXKFMYIUSA-N
InChI=1S/C26H32N4O6/c1-15-19(16(2)28-21(15)26(34)36-4)23(31)20-22(17-7-5-8-18(13-17)35-3)30(25(33)24(20)32)11-6-10-29-12-9-27-14-29/h5,7-9,12-13,19-20,22,24,27,32H,6,10-11,14H2,1-4H3/t19-,20+,22-,24+/m0/s1
InChI=1/C26H32N4O6/c1-15-19(16(2)28-21(15)26(34)36-4)23(31)20-22(17-7-5-8-18(13-17)35-3)30(25(33)24(20)32)11-6-10-29-12-9-27-14-29/h5,7-9,12-13,19-20,22,24,27,32H,6,10-11,14H2,1-4H3/t19-,20+,22-,24+/m0/s1
4059.0596621900
-1667.7833888
1-A
17921.5296
130
466
596
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10.13616
13.8342 7.8937 -4.8607
16.6530
|XX|YY|ZZ|XY|XZ|YZ|
-182.4006 -211.2206 -196.4038 -1.7905 -25.6717 9.9947
|XX|YY|ZZ|XY|XZ|YZ|
14.2744 -14.5456 0.2712 -1.7905 -25.6717 9.9947
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
154.1890 186.5917 -49.9951 15.1875 -26.4960 -46.3649 68.9491 -17.4253 -62.4208 33.6495
|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|
18.6193 19.8593 22.9757 28.7773 31.6202 45.2562 50.2811 63.9953 76.2491 79.9259 84.4336 101.6597 118.0116 118.6613 128.9109 139.1627 146.0424 150.5210 159.8786 169.8631 176.2603 184.5251 197.8554 206.4547 222.5591 229.2215 238.0980 250.8484 270.3281 288.1352 297.7809 303.8553 317.6676 329.7787 342.8217 355.4039 377.3878 388.2269 389.7899 406.7305 412.3497 445.4052 465.6404 496.1395 507.1794 517.1576 529.4774 539.7552 573.4406 609.0344 617.8402 642.5162 658.8280 668.2201 676.4908 686.9185 701.3152 721.0921 725.0181 766.9816 785.8386 805.4051 811.5454 828.9330 841.4792 846.0282 870.7437 878.9517 888.3229 901.7094 915.2720 921.9171 939.6937 949.3472 990.8490 1003.2149 1007.1714 1008.8031 1011.3818 1016.0693 1027.8827 1051.4263 1078.1088 1081.3409 1096.6663 1104.6419 1107.2779 1109.6097 1116.6797 1135.5170 1157.7582 1164.1096 1178.1546 1181.2325 1192.4875 1201.7236 1219.9192 1222.1380 1232.4720 1235.2338 1264.2201 1279.4736 1283.1448 1290.0338 1294.1841 1294.7006 1299.0032 1313.3015 1321.4219 1341.4773 1346.3217 1352.8765 1376.5952 1387.9525 1399.2325 1410.3150 1412.1229 1438.7444 1442.8852 1447.4700 1449.2591 1473.3978 1501.4760 1502.4230 1518.6027 1536.1129 1541.7112 1557.2498 1559.3758 1565.5834 1569.2111 1613.0464 1615.2332 1621.3647 1623.6260 1625.1004 1626.7537 1632.5396 1633.1959 1633.3795 1639.9653 1643.5434 1644.2492 1644.8188 1649.9616 1650.8844 1660.3845 1667.5941 1730.8676 1778.0673 1785.3835 1798.9619 1811.5565 1834.6157 1869.3952 1914.7493 1934.5526 1968.7165 3172.0606 3202.8274 3203.8613 3209.3104 3211.6907 3229.2431 3246.2244 3254.6140 3259.0598 3260.2391 3265.8346 3272.9096 3273.8394 3311.3272 3313.6137 3322.9798 3331.4886 3342.9217 3356.8085 3358.6179 3362.2624 3373.6147 3405.2964 3412.5479 3484.7182 3494.0626 3505.7123 3835.3868
5.1972 5.5361 4.7983 5.3356 5.6585 5.7243 6.1392 4.3804 4.2852 3.8427 4.6418 5.4270 2.5988 4.8049 2.8741 4.4712 1.7490 2.1288 1.7785 2.9999 3.2675 1.2526 3.2130 5.4439 3.4536 5.1436 1.6006 5.3623 5.8914 2.9779 4.7372 1.8399 3.7836 4.0830 5.0980 3.0107 5.5724 3.6959 3.7993 4.5919 3.0734 6.6450 6.3731 4.5840 3.2789 3.3768 3.7599 4.9002 4.4088 4.5435 4.9328 4.5348 5.4025 5.5644 4.3509 4.2135 6.5490 2.8343 1.2274 3.2100 4.4081 4.5175 4.5593 5.1649 3.9016 1.3571 3.6537 2.6026 8.8697 1.8549 4.8288 9.0992 2.1678 3.5779 1.5608 2.7572 2.9860 1.5562 2.6771 1.8948 2.7591 2.3649 2.8230 5.0304 1.5222 2.8017 1.3805 2.0339 1.9863 2.3195 1.7969 1.7907 2.2584 2.2283 2.9507 1.6840 1.9246 1.8511 2.8111 3.1958 1.9928 1.7451 3.5325 1.4411 1.2676 1.7802 1.2747 1.5036 1.7928 1.6468 1.7278 2.4498 2.3450 2.7846 1.1855 3.1429 2.3721 1.8292 3.1245 2.5623 1.5977 1.7515 1.7186 2.5675 1.4116 1.5964 1.8137 1.6888 1.3777 1.3901 1.6776 2.3589 1.7559 1.0709 1.2311 1.1566 1.0796 1.3130 1.1600 1.2418 1.4730 1.0483 1.1107 2.4528 1.0551 1.0492 1.0629 2.1875 3.3865 3.8408 5.3181 9.4855 5.6788 8.9488 10.0990 10.6254 11.7759 11.5619 1.0845 1.0431 1.0449 1.0347 1.0684 1.0810 1.0297 1.0983 1.0691 1.0964 1.0704 1.1072 1.0896 1.1070 1.1019 1.1083 1.1020 1.1083 1.0901 1.0969 1.0999 1.0919 1.0926 1.0933 1.0936 1.1074 1.1123 1.0843
0.0011 0.0013 0.0015 0.0026 0.0033 0.0069 0.0091 0.0106 0.0147 0.0145 0.0195 0.0330 0.0213 0.0399 0.0281 0.0510 0.0220 0.0284 0.0268 0.0510 0.0598 0.0251 0.0741 0.1367 0.1008 0.1592 0.0535 0.1988 0.2537 0.1457 0.2475 0.1001 0.2250 0.2616 0.3530 0.2241 0.4676 0.3282 0.3401 0.4476 0.3079 0.7767 0.8142 0.6648 0.4969 0.5321 0.6210 0.8411 0.8542 0.9929 1.1094 1.1030 1.3816 1.4639 1.1732 1.1714 1.8978 0.8683 0.3801 1.1126 1.6039 1.7265 1.7692 2.0910 1.6277 0.5723 1.6321 1.1846 4.1238 0.8886 2.3834 4.5565 1.1278 1.8999 0.9029 1.6350 1.7846 0.9331 1.6134 1.1525 1.7175 1.5403 1.9333 3.4656 1.0786 2.0143 0.9973 1.4755 1.4593 1.7621 1.4191 1.4298 1.8470 1.8319 2.4722 1.4328 1.6876 1.6290 2.5158 2.8730 1.8766 1.6832 3.4268 1.4130 1.2509 1.7581 1.2673 1.5280 1.8445 1.7461 1.8452 2.6418 2.6182 3.1605 1.3675 3.6831 2.7869 2.2309 3.8327 3.1630 1.9771 2.2402 2.2827 3.4147 1.9180 2.2194 2.5399 2.4129 1.9739 2.0075 2.4338 3.6162 2.6991 1.6587 1.9121 1.7997 1.6833 2.0618 1.8231 1.9520 2.3342 1.6684 1.7692 3.9098 1.6923 1.6848 1.7265 3.5840 5.9776 7.1543 9.9878 18.0864 10.9803 17.7462 20.7937 22.9519 25.9660 26.4026 6.4291 6.3045 6.3191 6.2789 6.4934 6.6418 6.3934 6.8546 6.6905 6.8663 6.7263 6.9878 6.8806 7.1517 7.1288 7.2102 7.2061 7.2970 7.2371 7.2899 7.3259 7.3217 7.4652 7.5016 7.8241 7.9654 8.0544 9.3978
0.4685 3.3794 1.1875 2.7254 2.8771 0.7715 7.2059 2.6335 1.7668 5.0883 1.7202 4.1391 8.1215 1.2556 2.4322 16.7103 3.7159 3.3786 0.6032 3.4628 4.4926 0.7450 0.1925 8.5026 7.4746 3.1958 0.0624 4.2991 3.3859 2.7973 1.5985 0.4249 2.4402 13.6476 0.1959 6.1856 4.5004 2.5275 9.0241 13.0482 4.1646 1.7922 14.4273 2.4108 0.2919 3.9513 3.2502 11.5958 13.5240 9.2814 8.8480 31.9154 2.0189 27.4623 13.5180 12.8665 5.7962 170.5398 175.3333 20.4988 14.8662 4.9365 83.8896 5.7232 49.4852 69.6040 15.9716 21.2386 17.6005 36.0976 14.7806 7.3129 8.7845 9.7146 0.5470 0.3341 6.1997 5.1350 6.1023 17.6973 16.9710 10.6301 22.2825 4.6668 35.5254 3.7745 2.7564 1.7771 7.5934 20.9301 15.1401 27.3598 30.3659 11.5449 69.5394 0.4783 49.3411 44.3545 42.8149 11.2523 25.6395 5.0335 68.8427 34.9284 2.9860 24.4224 3.2341 13.7740 26.4697 14.2809 15.2717 8.5590 135.4105 213.1228 6.0036 263.9127 28.1781 219.7264 303.8848 213.5556 6.4199 54.5902 142.7825 196.8608 75.1067 71.8381 361.9163 181.5876 1.1205 3.8770 14.9039 28.9537 267.4472 12.7190 93.4759 37.0673 9.7244 11.6228 32.4676 25.5792 29.2172 5.0233 17.4684 41.0412 6.2814 4.9297 20.5321 73.8128 64.0613 71.5653 60.2667 645.1385 97.5145 91.0082 75.2540 439.7834 486.2511 280.8071 49.3438 25.7450 34.7858 51.2220 22.4071 9.9650 56.5136 15.0398 12.6948 20.1024 29.0919 49.7707 49.2363 16.0514 19.9451 35.2789 40.8977 33.4123 16.2369 2.9045 0.6671 3.6169 16.4278 4.8220 6.2181 69.4701 0.2707 218.5903
2.7898 0.6249 1.3889 0.5779 0.4182 0.7000 1.0532 3.3147 1.6182 0.4540 1.2601 0.8125 0.9447 0.6303 0.6746 4.0017 0.2313 1.5151 1.4815 1.4582 0.8679 0.4391 0.8228 1.3040 2.7946 1.4794 2.6567 0.3438 2.2700 2.4697 4.2176 0.9367 1.4010 0.4678 0.5027 0.4300 0.5704 2.5727 0.7295 0.4518 0.7322 1.3797 4.1205 2.3409 3.1702 1.0475 4.5739 2.0344 1.7416 7.2381 1.9848 2.4175 1.5364 3.6786 1.0701 0.9169 2.4062 1.3825 0.8713 0.7578 2.2292 0.4285 2.0553 4.7481 4.6967 2.5150 4.0453 6.4705 4.3443 1.5820 11.5422 2.2787 1.7330 3.6961 1.0210 5.0200 5.0845 3.1707 4.0094 0.9587 3.8649 4.0281 6.4022 23.2469 1.5377 6.6699 1.5208 5.5101 4.0939 4.3575 3.4967 2.7917 3.8081 1.6014 4.5576 4.2668 4.7412 12.2493 10.4556 10.5296 15.7874 3.3156 4.9642 0.9132 4.8136 3.2534 5.3589 2.2393 7.7783 10.2985 1.5308 1.6585 6.9814 1.1340 7.1337 10.0340 9.5497 14.3245 9.2178 7.8779 1.6462 5.9582 19.9626 4.9179 3.6712 15.8246 14.2430 39.9770 6.6000 4.0393 7.6199 30.2745 19.4729 15.4160 13.6030 11.1546 39.8143 9.9849 13.8510 2.4568 8.3957 23.4478 7.2729 42.3262 13.9754 25.0422 12.5846 1.8356 1.6232 12.8342 18.7756 62.1711 12.2966 141.8824 16.5726 25.9566 30.6331 31.9706 54.3737 72.3397 126.5642 94.4637 98.7993 133.4001 124.0649 64.5568 114.9096 52.7955 107.5657 44.0069 77.7701 38.6392 92.6063 53.6041 135.0183 91.3679 59.0819 55.7393 24.8703 53.2842 91.6875 64.2229 30.5282 12.9281 65.1092 38.9189
0.7477 0.7494 0.7450 0.7141 0.7427 0.7307 0.6063 0.7333 0.7482 0.7373 0.7355 0.7476 0.7488 0.7464 0.7487 0.7491 0.3911 0.7223 0.5760 0.6939 0.6012 0.7238 0.4593 0.7473 0.7241 0.3443 0.7411 0.3392 0.7013 0.7463 0.1714 0.7430 0.0705 0.7325 0.6674 0.4710 0.5705 0.0640 0.5826 0.4470 0.6911 0.6541 0.4494 0.4291 0.3921 0.7342 0.4521 0.0954 0.7173 0.2653 0.4067 0.1180 0.2196 0.6719 0.5528 0.6899 0.2042 0.7437 0.6999 0.5043 0.1298 0.4436 0.2049 0.2212 0.3482 0.3647 0.1126 0.4932 0.6679 0.4971 0.3017 0.7326 0.6460 0.2538 0.7223 0.6693 0.6686 0.4775 0.2392 0.4311 0.4387 0.5202 0.3353 0.0744 0.2397 0.5426 0.1177 0.3036 0.7296 0.7133 0.7495 0.2878 0.1696 0.6929 0.4100 0.3902 0.5522 0.3002 0.3873 0.3139 0.4520 0.4440 0.5632 0.4223 0.7477 0.7471 0.7500 0.5155 0.3551 0.3535 0.7458 0.5759 0.5883 0.6966 0.5191 0.4732 0.4343 0.1828 0.2802 0.4561 0.4959 0.6816 0.6153 0.7466 0.2060 0.3891 0.4463 0.4678 0.7309 0.5627 0.3207 0.2791 0.3856 0.6981 0.6349 0.5239 0.5298 0.5906 0.7261 0.6913 0.7499 0.7499 0.5900 0.1500 0.7499 0.7488 0.6215 0.4975 0.3060 0.4139 0.6237 0.6933 0.6640 0.1905 0.3178 0.2232 0.1811 0.2520 0.3153 0.0274 0.0505 0.0246 0.3019 0.1985 0.0054 0.7192 0.1567 0.6605 0.2373 0.7398 0.2856 0.7443 0.5826 0.7493 0.4910 0.6701 0.4845 0.5350 0.6479 0.2835 0.3098 0.1325 0.7286 0.1556 0.1066 0.2203
0.8556 0.8568 0.8539 0.8332 0.8523 0.8444 0.7549 0.8461 0.8560 0.8488 0.8476 0.8556 0.8563 0.8548 0.8563 0.8566 0.5623 0.8388 0.7310 0.8193 0.7510 0.8397 0.6295 0.8554 0.8399 0.5123 0.8513 0.5066 0.8244 0.8547 0.2926 0.8525 0.1317 0.8456 0.8005 0.6404 0.7265 0.1203 0.7362 0.6178 0.8173 0.7909 0.6201 0.6005 0.5633 0.8467 0.6227 0.1741 0.8354 0.4193 0.5783 0.2111 0.3601 0.8038 0.7120 0.8165 0.3392 0.8530 0.8235 0.6705 0.2298 0.6146 0.3401 0.3623 0.5166 0.5345 0.2025 0.6606 0.8009 0.6641 0.4636 0.8457 0.7850 0.4048 0.8387 0.8019 0.8014 0.6464 0.3861 0.6025 0.6098 0.6844 0.5022 0.1385 0.3867 0.7035 0.2107 0.4658 0.8436 0.8327 0.8568 0.4469 0.2900 0.8186 0.5816 0.5613 0.7115 0.4618 0.5583 0.4778 0.6226 0.6149 0.7206 0.5938 0.8556 0.8553 0.8571 0.6803 0.5241 0.5224 0.8544 0.7309 0.7408 0.8212 0.6835 0.6424 0.6056 0.3090 0.4378 0.6265 0.6630 0.8107 0.7618 0.8549 0.3416 0.5602 0.6171 0.6374 0.8446 0.7201 0.4856 0.4365 0.5565 0.8222 0.7767 0.6876 0.6926 0.7426 0.8414 0.8175 0.8571 0.8571 0.7422 0.2608 0.8571 0.8564 0.7665 0.6644 0.4686 0.5854 0.7682 0.8189 0.7981 0.3201 0.4823 0.3649 0.3066 0.4026 0.4795 0.0533 0.0962 0.0480 0.4638 0.3312 0.0107 0.8367 0.2710 0.7956 0.3836 0.8504 0.4443 0.8534 0.7363 0.8567 0.6586 0.8024 0.6528 0.6971 0.7864 0.4418 0.4730 0.2340 0.8430 0.2693 0.1927 0.3611
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 7 6 6 1 6 8 6 6 6 8 7 6 1 6 6 6 6 6 6 8 6 6 6 6 7 6 6 7 1 6 8 6 6 8 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
12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 12.00000 12.00000 15.99491 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
11407.8731 24143.7445 29063.6942
0.99997 0.00764 0.00019 -0.00764 0.99996 -0.00500 -0.00023 0.00499 0.99999
1
0.00759 0.00359 0.00298
0.15820 0.07475 0.06210
26.79 28.57 33.06 41.40 45.49 65.11 72.34 92.07 109.71 115.00 121.48 146.27 169.79 170.73 185.47 200.22 210.12 216.57 230.03 244.40 253.60 265.49 284.67 297.04 320.21 329.80 342.57 360.91 388.94 414.56 428.44 437.18 457.05 474.48 493.24 511.35 542.98 558.57 560.82 585.19 593.28 640.84 669.95 713.83 729.72 744.07 761.80 776.59 825.05 876.26 888.93 924.44 947.91 961.42 973.32 988.32 1009.04 1037.49 1043.14 1103.52 1130.65 1158.80 1167.63 1192.65 1210.70 1217.25 1252.81 1264.62 1278.10 1297.36 1316.87 1326.43 1352.01 1365.90 1425.61 1443.40 1449.09 1451.44 1455.15 1461.90 1478.89 1512.77 1551.16 1555.81 1577.86 1589.33 1593.13 1596.48 1606.65 1633.76 1665.76 1674.89 1695.10 1699.53 1715.72 1729.01 1755.19 1758.38 1773.25 1777.23 1818.93 1840.88 1846.16 1856.07 1862.04 1862.79 1868.98 1889.55 1901.23 1930.09 1937.06 1946.49 1980.61 1996.95 2013.18 2029.13 2031.73 2070.03 2075.99 2082.59 2085.16 2119.89 2160.29 2161.65 2184.93 2210.12 2218.18 2240.54 2243.59 2252.53 2257.74 2320.81 2323.96 2332.78 2336.04 2338.16 2340.54 2348.86 2349.80 2350.07 2359.54 2364.69 2365.71 2366.53 2373.93 2375.25 2388.92 2399.30 2490.33 2558.24 2568.77 2588.30 2606.43 2639.60 2689.64 2754.90 2783.39 2832.54 4563.89 4608.15 4609.64 4617.48 4620.91 4646.16 4670.59 4682.66 4689.06 4690.76 4698.81 4708.99 4710.32 4764.26 4767.55 4781.03 4793.27 4809.72 4829.70 4832.30 4837.55 4853.88 4899.46 4909.90 5013.73 5027.18 5043.94 5518.27
0.555649
0.587782
0.588726
0.488828
-1667.227740
-1667.195607
-1667.194663
-1667.294560
3.350562D-04
MUNgauss
RevisionA2.0
retrievium
08-Apr-2020
DUDE CC1=C(N=C([C@H]1C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)OC)CCCn4cc[nH+]c4)[O-])C)C(=O)OC C09177062
RHF
6-31G(d)
(6D,10F)
C1
492.200885
|X|Y|Z|
67.773071 44.392403 106.571508
68.444041
25
|36.858105|
|12.741831|36.858105|
|7.390383|14.278713|36.858105|
|5.056897|8.283442|13.407560|53.358707|
|5.042044|8.191460|8.796664|20.559702|36.858105|
|7.234317|12.625066|8.364440|11.172863|12.523329|36.858105|
|6.424857|8.943589|6.454918|8.701835|8.932127|17.523250|0.500000|
|5.897616|7.402188|5.513894|7.487474|7.484817|12.341087|0.242355|36.858105|
|5.742993|6.710277|5.308088|6.906225|6.086318|8.082258|0.164227|15.806869|73.516695|
|4.368887|4.968154|4.009865|5.666862|5.533086|7.426721|0.197645|13.196322|14.459461|36.858105|
|3.448083|3.763322|3.220918|4.587569|4.205025|4.944041|0.130184|7.606993|11.609868|13.640514|36.858105|
|2.885810|3.095784|2.709522|3.885858|3.492128|3.951244|0.112013|5.107432|7.749142|8.183603|12.457135|36.858105|
|2.450448|2.598251|2.330128|3.344435|2.915052|3.176840|0.089369|3.922837|6.301975|5.443759|7.752554|15.729128|73.516695|
|3.065238|3.270639|2.814055|3.999744|3.624666|4.239947|0.128903|5.098934|7.295814|8.186667|8.216843|14.232459|14.983508|53.358707|
|3.897080|4.302981|3.542771|5.014100|4.777429|6.127175|0.200526|7.202845|9.064987|12.491993|7.939735|8.155128|9.688209|17.622138|36.858105|
|3.652312|4.225710|3.624025|5.363309|5.246917|6.146616|0.212272|6.234235|8.013426|8.685311|6.143021|6.478437|8.466537|12.512895|17.503862|0.500000|
|4.302613|4.371370|3.475974|4.624664|4.142928|5.590542|0.198227|5.813258|7.845849|7.339991|5.309060|5.363848|7.293977|10.444222|12.453997|0.250327|36.858105|
|4.726350|4.320386|3.349049|4.244121|3.636026|4.986744|0.159652|5.484678|8.008016|6.268860|4.904316|4.653299|6.598718|7.889995|7.441741|0.156287|13.637464|36.858105|
|4.410392|3.803217|3.028725|3.756064|3.081554|4.021925|0.127879|4.099215|6.356418|4.339342|3.626153|3.527333|5.309139|5.758171|4.989598|0.117593|7.935700|13.823699|36.858105|
|3.850546|3.450395|2.849022|3.578595|2.901513|3.626282|0.119253|3.471413|5.360129|3.654942|3.078070|3.095204|4.752990|5.132984|4.400721|0.111648|6.804264|7.880501|13.681099|36.858105|
|3.621882|3.483931|2.930784|3.801862|3.142863|3.845747|0.133264|3.554308|5.316463|3.837010|3.170694|3.277256|4.989158|5.667777|4.997130|0.134442|7.868057|6.851067|7.971000|13.771903|36.858105|
|3.799612|3.881256|3.226419|4.324004|3.754730|4.689207|0.172071|4.372371|6.197925|5.021560|3.943417|4.144317|6.038902|7.735602|7.582708|0.207620|13.791852|7.966386|6.935100|7.927335|13.647690|36.858105|
|3.060786|3.006454|2.640526|3.476232|2.812539|3.252242|0.110116|2.948363|4.503012|3.132115|2.666550|2.786957|4.365048|4.683117|3.945963|0.112366|5.283836|4.619506|5.207547|7.874307|14.143492|8.210724|73.516695|
|2.780128|2.656836|2.370391|3.072720|2.417333|2.753081|0.089584|2.514042|3.954454|2.608110|2.273913|2.347832|3.751851|3.797267|3.109589|0.087110|3.974684|3.787756|4.511373|6.722812|8.016460|5.262307|24.190286|36.858105|
|2.609140|2.716605|2.385643|3.361846|2.934346|3.328487|0.102578|3.726382|5.603878|5.094106|5.171067|7.897536|12.218061|17.946969|7.283138|0.177828|6.200170|4.931716|3.970401|3.733441|4.193634|5.424356|6.370099|2.907302|36.858105|
|2.479303|2.480086|2.165745|2.970753|2.521471|2.902954|0.087951|3.270122|5.115774|4.219617|4.384238|5.937217|10.015357|10.343199|5.337241|0.125856|5.370679|4.981271|4.228106|3.871731|4.040371|4.705776|6.075310|2.883664|12.356505|36.858105|
|2.309978|2.293457|2.017958|2.759992|2.316115|2.638261|0.076993|3.072883|5.006644|3.894163|4.413761|5.850417|11.107692|8.161478|4.347002|0.102368|4.166580|4.178951|3.584903|3.170873|3.162523|3.559651|4.839784|2.386735|7.206391|12.344921|36.858105|
|2.563237|2.501142|2.167617|2.920961|2.447183|2.852472|0.081341|3.467915|5.792111|4.367602|5.130283|6.027336|10.655600|7.730948|4.462792|0.100977|4.294536|4.669534|3.885166|3.234802|3.101098|3.469032|4.640611|2.309797|5.558084|7.482546|12.863335|53.358707|
|2.738711|2.571818|2.198741|2.889666|2.384868|2.839921|0.080976|3.400975|5.774694|4.035800|4.375706|4.590104|7.658598|6.271735|4.069626|0.092371|4.283271|5.178055|4.517036|3.577539|3.239748|3.467335|4.770844|2.418700|4.455493|5.880136|7.482430|18.703636|36.858105|
|2.925396|2.711519|2.308375|3.000475|2.457243|2.941839|0.081264|3.635218|6.471351|4.129389|4.554288|4.308153|7.107016|5.566142|3.819783|0.087137|3.908095|4.808335|4.156739|3.246833|2.924472|3.132785|4.335114|2.217762|3.699597|4.358406|5.251345|11.800953|14.230612|36.858105|
|2.813398|2.710227|2.338692|3.105248|2.571008|3.016337|0.081623|3.884918|7.047423|4.550448|5.614538|5.136694|8.700425|5.998334|3.966489|0.090611|3.724868|4.240481|3.521048|2.855441|2.681963|2.969132|4.034595|2.042281|3.812521|4.232984|5.319790|12.102767|8.762757|13.833757|53.358707|
|2.877521|2.794849|2.427665|3.225179|2.656946|3.087743|0.081379|4.066858|7.761542|4.563773|5.744574|4.799764|8.087691|5.460753|3.751810|0.087180|3.443927|3.855788|3.214141|2.635847|2.493281|2.765751|3.784184|1.921894|3.388711|3.577673|4.269461|8.423756|6.076850|8.915615|25.906471|0.500000|
|2.603303|2.576393|2.245797|3.047630|2.559857|2.953724|0.081619|3.749048|6.474703|4.717323|6.187362|6.660457|12.134778|7.333481|4.353993|0.099059|3.915502|4.189074|3.425227|2.857657|2.765606|3.132703|4.182691|2.088268|4.742149|5.356430|7.614002|19.706766|8.716200|8.684537|19.726764|0.260966|36.858105|
|3.160601|3.386934|2.973207|4.197574|3.682068|4.152924|0.105734|6.148978|11.174255|7.850755|15.591657|8.029222|11.864895|7.563100|5.279359|0.123081|4.052030|3.989267|3.123655|2.659852|2.678213|3.177915|4.083331|2.007639|4.061744|3.685911|3.967351|6.527672|4.145976|4.605143|8.454063|0.197539|6.401933|73.516695|
|3.670056|5.029837|5.265404|10.685147|12.722056|7.137527|0.177151|5.925887|8.709175|5.290997|4.308583|3.739824|5.619066|5.189215|4.771316|0.155979|3.834150|3.246347|2.742464|2.619502|2.900664|3.534975|4.711965|2.262047|3.086809|2.561803|2.350933|3.302541|2.294173|2.327561|3.383467|0.071053|2.551052|6.651830|36.858105|
|5.935806|7.560878|12.856726|10.315707|5.358495|5.102080|0.121962|3.945044|7.111561|3.083844|2.607237|2.247320|3.521314|3.153227|2.792909|0.078843|2.801829|2.771174|2.610070|2.491590|2.517924|2.665915|4.131341|2.152363|2.021435|1.871897|1.762442|2.569893|1.933015|2.035284|2.782121|0.058997|1.949451|4.395064|3.872584|36.858105|
|6.198147|6.429336|8.025767|7.154351|4.197744|4.333468|0.107574|3.526192|6.439694|2.819138|2.412200|2.096937|3.305851|2.951467|2.582555|0.071685|2.666584|2.715805|2.628721|2.506853|2.472701|2.547674|4.057392|2.154896|1.915779|1.805797|1.706578|2.500315|1.909210|2.018122|2.716705|0.057426|1.884221|4.094366|3.189860|15.939252|73.516695|
|4.239105|5.281504|8.160288|9.591963|4.832022|4.180893|0.102034|3.371022|6.086704|2.732968|2.371074|2.071370|3.289775|2.878462|2.494723|0.071533|2.448532|2.382621|2.242069|2.165952|2.217860|2.357141|3.707714|1.938490|1.861983|1.715028|1.621855|2.341982|1.741127|1.824359|2.520563|0.053552|1.783216|4.036412|3.762428|14.430914|15.338264|73.516695|
|3.482272|3.944689|5.224325|6.305382|3.557907|3.222434|0.081207|2.730775|4.983764|2.287532|2.031322|1.801425|2.901269|2.496164|2.115633|0.060244|2.100959|2.071148|1.986456|1.932294|1.958782|2.041971|3.314680|1.765535|1.641728|1.531473|1.457699|2.100073|1.569012|1.644034|2.258838|0.047925|1.593888|3.499008|2.955100|8.185915|12.954780|23.987091|36.858105|
|17.679164|8.899608|6.872329|6.254454|4.283010|5.395356|0.136232|4.512131|8.134437|3.517003|2.905176|2.483662|3.831960|3.556654|3.200163|0.084894|3.501823|3.814335|3.734498|3.381365|3.166916|3.219661|4.924437|2.591262|2.278560|2.186128|2.054153|3.078130|2.421331|2.586775|3.378679|0.070742|2.294791|4.844031|3.215554|6.653383|14.391430|8.103226|3.868285|0.500000|
|17.527298|8.941066|5.793295|5.965113|4.555619|6.602869|0.188275|5.404347|8.709213|4.360207|3.401803|2.943838|4.423953|4.401866|4.168300|0.107743|5.006639|5.671706|5.567747|4.863118|4.443119|4.507077|6.461915|3.281613|2.794290|2.676432|2.439468|3.649592|2.899686|3.020838|3.855800|0.078566|2.652331|5.411799|3.468596|4.770750|8.846145|6.432514|3.051040|0.299953|0.500000|
|17.546975|9.008729|5.903358|6.034869|4.572334|6.502128|0.155160|6.406641|12.195549|4.671485|3.769455|3.056778|4.608244|4.313357|3.943441|0.098932|4.260649|4.935130|4.460467|3.686117|3.387204|3.589558|5.031183|2.574723|2.664084|2.570203|2.447463|3.801028|3.025868|3.343392|4.370297|0.092564|2.882765|6.280295|3.472915|4.885285|8.995506|6.596264|3.122404|0.300003|0.302064|0.500000|
|4.814110|4.345619|3.353886|4.232500|3.618529|4.975118|0.146284|6.142141|9.364781|7.011286|5.704885|5.009487|7.049669|7.764215|6.899477|0.141257|8.900938|17.767073|8.928472|5.622237|4.945142|5.665380|6.518943|3.132594|4.610889|4.746536|4.340133|7.219008|6.093820|6.125598|7.248840|0.134212|4.967140|8.401167|3.220596|2.778264|4.844608|4.244262|2.076268|0.107241|0.150222|0.150858|0.500000|
|4.250825|3.510790|2.829746|3.459636|2.776041|3.551457|0.107671|3.687648|5.999437|3.786744|3.294302|3.151598|4.859016|4.898113|4.065559|0.096998|5.642240|8.950923|17.700696|8.942928|5.670278|4.983037|7.460817|3.908606|3.396698|3.727956|3.346850|5.091692|4.594590|4.372594|4.826919|0.090056|3.324355|5.234027|2.463524|2.501538|4.565463|3.817290|1.927634|0.102942|0.145218|0.123544|0.215293|0.500000|
|3.459199|3.053983|2.583840|3.225065|2.554399|3.098672|0.098908|2.954450|4.694139|3.047528|2.639014|2.649714|4.165559|4.256877|3.526943|0.091353|4.919944|5.635900|8.915001|17.761840|8.868868|5.625450|12.457542|7.423151|3.148110|3.323330|2.807146|3.887225|3.189947|2.923178|3.480507|0.065915|2.536179|4.153322|2.312899|2.325078|4.224405|3.614356|1.842542|0.087567|0.119228|0.091798|0.124153|0.216864|0.500000|
|3.380852|3.612392|3.127151|4.350631|3.806023|4.445187|0.162548|4.038435|5.743840|4.644337|3.727328|4.020131|5.950604|7.462497|7.019835|0.228338|8.888475|5.640826|4.984654|5.667505|8.981396|17.714886|13.602799|4.900984|5.383774|4.343490|3.302110|4.260525|3.032443|2.758873|3.654176|0.070203|2.875290|5.356896|3.751760|2.587215|4.328825|4.148578|2.018646|0.081127|0.107312|0.087956|0.124019|0.108046|0.124293|0.500000|
|2.582686|2.435425|2.167509|2.807629|2.210712|2.523663|0.080609|2.371345|3.770505|2.488622|2.210665|2.304008|3.719837|3.706433|2.946388|0.080756|3.754810|3.713287|4.552397|6.714254|6.996212|4.727894|16.433148|17.556580|2.896701|2.983111|2.473396|3.238735|2.520822|2.279666|2.819045|0.053666|2.119456|3.494183|2.081562|1.978407|3.539798|3.175232|1.636977|0.066986|0.083948|0.067821|0.086087|0.112520|0.224678|0.119507|0.500000|
|3.023543|2.824887|2.512945|3.188436|2.470113|2.835131|0.091640|2.547618|4.040019|2.572572|2.225048|2.244636|3.573343|3.572460|2.980895|0.082944|3.806218|3.756789|4.590062|6.736661|7.082276|4.802723|16.443513|17.565415|2.657698|2.637936|2.235848|3.010625|2.345472|2.191385|2.737087|0.052974|2.024247|3.518567|2.260765|2.308152|4.165724|3.655923|1.879289|0.079314|0.100821|0.076564|0.087142|0.113225|0.221558|0.121523|0.298869|0.500000|
|2.485572|2.423051|2.211194|2.905794|2.268819|2.512996|0.080956|2.284705|3.614172|2.366015|2.085369|2.164807|3.497584|3.463691|2.798087|0.080016|3.408687|3.183548|3.617643|4.902848|5.884516|4.422275|17.000111|17.649196|2.671091|2.612665|2.181953|2.846419|2.158711|1.988389|2.524934|0.048751|1.906753|3.293421|2.154333|2.027400|3.590693|3.293133|1.698029|0.065086|0.079597|0.063876|0.075075|0.088956|0.145378|0.122143|0.300057|0.299914|0.500000|
|2.624642|2.742208|2.416842|3.407653|2.964522|3.347017|0.106733|3.548819|5.277147|4.621878|4.347552|5.823641|8.994364|12.532787|6.984488|0.188577|6.603969|4.906552|4.103950|4.093928|4.922249|6.603434|7.607235|3.335650|17.621539|8.915743|5.398051|5.987955|3.820040|3.230950|4.404201|0.081312|3.806974|6.166700|3.109614|2.049541|3.452717|3.355849|1.663882|0.063875|0.079294|0.072866|0.120017|0.095113|0.095005|0.194001|0.091304|0.082706|0.085346|0.500000|
|2.322984|2.444027|2.194343|3.136955|2.715364|2.965544|0.089384|3.305425|5.089331|4.382048|4.702050|7.379670|13.480492|12.597116|5.649615|0.148862|4.672496|3.878296|3.240471|3.091201|3.444264|4.267673|5.467545|2.558734|17.605430|8.816570|6.582600|6.690025|3.854187|3.283394|4.747447|0.087523|4.402588|6.851201|2.939253|1.877554|3.152067|3.116253|1.553607|0.057092|0.068006|0.065851|0.103703|0.079263|0.074530|0.122601|0.070786|0.065199|0.066651|0.302930|0.500000|
|2.717207|2.655305|2.278907|3.068016|2.592050|3.069279|0.094247|3.422388|5.326759|4.317482|4.241591|5.209593|8.272727|9.267064|5.517945|0.126487|6.362933|6.314865|5.430989|4.830445|4.847348|5.474917|6.927767|3.270808|8.809845|17.574199|8.803080|9.708341|6.617472|4.742057|5.841438|0.100214|5.052080|6.328878|2.560972|1.968711|3.404751|3.169052|1.590992|0.066130|0.083190|0.078283|0.159403|0.129758|0.112184|0.130900|0.095218|0.083126|0.080152|0.216442|0.173484|0.500000|
|2.215999|2.215579|1.964487|2.700378|2.261005|2.548480|0.077314|2.786284|4.412418|3.448475|3.544293|4.605210|8.159766|7.630715|4.278503|0.107192|4.395970|4.078044|3.693695|3.560900|3.760014|4.183735|5.922391|2.859137|8.956310|17.522863|9.008157|7.653382|4.726462|3.620449|4.751988|0.083742|4.262010|5.462857|2.311623|1.720160|2.959350|2.823066|1.429380|0.055061|0.066475|0.063125|0.106218|0.091829|0.087432|0.110803|0.083380|0.071512|0.072988|0.220423|0.216546|0.304369|0.500000|
|2.112091|2.072115|1.837206|2.495706|2.062308|2.330150|0.067907|2.655152|4.394285|3.223168|3.556073|4.393173|8.352030|6.159403|3.551491|0.086069|3.548462|3.649575|3.305673|2.976299|2.918214|3.153902|4.550702|2.296043|5.430672|8.828287|17.606250|12.605194|6.899214|4.814631|6.289875|0.104389|5.991137|5.865319|2.080207|1.627133|2.822762|2.669135|1.361613|0.052830|0.062085|0.061980|0.104077|0.087855|0.075014|0.081402|0.067133|0.059664|0.058514|0.124314|0.142522|0.202953|0.231415|0.500000|
|2.166758|2.189959|1.953784|2.711198|2.279525|2.537385|0.073239|2.966265|4.865055|3.772307|4.475936|6.281791|13.858975|7.954082|4.108025|0.099476|3.708896|3.593149|3.074068|2.768605|2.817511|3.211029|4.402490|2.173810|6.867943|8.738604|17.688834|12.533690|5.649626|4.484842|6.718080|0.114718|7.348910|7.302097|2.363514|1.707250|2.918365|2.819682|1.425651|0.053765|0.062696|0.063596|0.104159|0.079779|0.068586|0.085290|0.061887|0.056702|0.055958|0.140325|0.201285|0.173675|0.202103|0.301801|0.500000|
|2.644493|2.453266|2.102422|2.746511|2.247629|2.670921|0.077510|3.075224|5.165347|3.569177|3.688277|3.926554|6.559282|5.668617|3.767251|0.087353|4.205627|5.163535|4.888681|3.915732|3.446897|3.545716|5.074077|2.604765|4.262809|5.906765|6.755220|12.060442|17.853350|8.702091|8.038600|0.127006|5.964059|6.106568|2.153445|1.864265|3.297207|2.982768|1.520197|0.065514|0.079278|0.079791|0.156352|0.140967|0.098398|0.085184|0.076957|0.069738|0.064020|0.105604|0.101507|0.200389|0.138461|0.191914|0.138669|0.500000|
|3.026195|2.722317|2.313886|2.953294|2.378269|2.854740|0.078089|3.460473|6.333142|3.708863|3.918564|3.585000|5.891675|4.711343|3.390799|0.078949|3.561074|4.488495|4.083492|3.171510|2.791000|2.914896|4.160004|2.163867|3.142052|3.601173|4.099425|7.980274|8.681656|17.853152|12.077986|0.206249|5.948894|7.137372|2.212723|2.067801|3.694071|3.274318|1.670555|0.075190|0.086315|0.097783|0.157897|0.125537|0.080836|0.071140|0.061807|0.060223|0.053798|0.078629|0.078025|0.110297|0.085859|0.107952|0.099683|0.193279|0.500000|
|2.449042|2.486393|2.203904|3.049843|2.575376|2.889666|0.079222|3.669212|6.340887|4.672527|6.634152|7.586272|16.096727|7.400129|4.247674|0.099358|3.613835|3.667281|3.010706|2.586104|2.566100|2.946308|3.946812|1.964152|4.712154|4.902793|6.687767|12.193611|5.913086|5.912202|12.261514|0.215488|17.837082|12.902024|2.635393|1.909570|3.248623|3.140326|1.576377|0.060243|0.068542|0.074501|0.116874|0.080114|0.063962|0.077102|0.054937|0.052757|0.050352|0.103910|0.128727|0.122219|0.111363|0.146106|0.210309|0.126325|0.126430|0.500000|
|3.234756|4.313513|4.850691|10.195568|8.993420|5.378209|0.135552|4.555095|7.198931|4.091263|3.529875|3.140402|4.889419|4.307982|3.765491|0.120289|3.167222|2.752923|2.393617|2.314806|2.545339|3.002220|4.230679|2.069146|2.662350|2.250315|2.086292|2.914919|2.033181|2.066541|2.996210|0.063129|2.250256|5.677353|17.614993|3.797276|5.499068|6.947597|3.082504|0.081441|0.084380|0.084697|0.075906|0.060552|0.057747|0.088836|0.052937|0.057623|0.055393|0.074752|0.071565|0.062285|0.057255|0.051922|0.058543|0.053316|0.054984|0.064762|0.500000|
|3.454456|4.523032|4.529632|8.274598|8.905752|6.388139|0.154350|6.409774|9.627842|6.007193|5.155747|4.303078|6.431358|5.646393|4.996145|0.156332|3.796378|3.254885|2.698846|2.525161|2.754066|3.368551|4.420891|2.130337|3.256658|2.685465|2.511919|3.559617|2.430148|2.485065|3.705832|0.078694|2.814417|8.005283|17.557936|3.441072|5.169698|5.914781|2.682018|0.083704|0.090258|0.094475|0.092158|0.067827|0.061852|0.097690|0.055225|0.058798|0.056120|0.088379|0.087208|0.073523|0.066615|0.061117|0.071086|0.062385|0.064969|0.082309|0.299620|0.500000|
|3.446421|4.517016|4.520185|8.250624|8.889590|6.424348|0.183719|5.321428|7.550886|5.244735|4.225221|3.909867|5.841350|5.691990|5.302651|0.191454|4.200971|3.386993|2.860159|2.790761|3.195444|4.011579|5.241499|2.461930|3.425603|2.758246|2.464805|3.384551|2.333091|2.316878|3.335786|0.068786|2.562422|6.305550|17.525846|3.433152|5.175404|5.871124|2.665715|0.083733|0.094131|0.089804|0.090637|0.070123|0.067883|0.123876|0.062421|0.067437|0.065443|0.098378|0.090462|0.076249|0.069468|0.060388|0.068755|0.061379|0.060650|0.073405|0.299912|0.302328|0.500000|
|2.978582|3.402012|4.401533|5.788862|3.319677|2.922592|0.074183|2.515262|4.574208|2.143513|1.926389|1.721727|2.793131|2.374039|1.990535|0.057105|1.953171|1.907301|1.822453|1.780521|1.819454|1.905873|3.102614|1.650996|1.568180|1.457181|1.389820|1.990445|1.475822|1.540868|2.130984|0.045225|1.513654|3.330407|2.869636|5.963853|9.250120|16.965874|17.654283|0.089239|0.073829|0.075504|0.053090|0.048989|0.047169|0.052861|0.042598|0.048414|0.044428|0.044132|0.041538|0.041759|0.037923|0.036091|0.037974|0.039678|0.043268|0.041862|0.085346|0.072491|0.071875|0.500000|
|3.412390|3.739564|4.748402|5.617582|3.271954|3.044355|0.078775|2.559339|4.597118|2.174026|1.923722|1.726179|2.782233|2.416929|2.048407|0.058408|2.069705|2.044749|1.991420|1.961523|1.986146|2.040785|3.392793|1.825886|1.604836|1.503716|1.423200|2.041152|1.532524|1.595656|2.171542|0.045731|1.535156|3.290076|2.733958|7.222024|12.914744|16.440337|17.622520|0.107277|0.085017|0.083542|0.056344|0.053738|0.052401|0.055999|0.046826|0.054453|0.048932|0.045487|0.042069|0.043589|0.039154|0.037072|0.038502|0.041552|0.045116|0.041979|0.078394|0.068597|0.070115|0.298594|0.500000|
|3.459478|3.767128|4.757170|5.586891|3.266626|3.051920|0.076222|2.669497|4.992485|2.229458|2.000548|1.762366|2.847878|2.422507|2.037638|0.057251|2.026717|2.029151|1.949857|1.875547|1.875932|1.948029|3.151566|1.686222|1.592253|1.498417|1.438838|2.089059|1.569168|1.659098|2.278340|0.048612|1.592836|3.488016|2.724842|7.230604|12.907321|16.443884|17.625107|0.108722|0.082999|0.088295|0.057137|0.053145|0.049836|0.053001|0.043786|0.049876|0.044837|0.044522|0.041851|0.043289|0.038786|0.037418|0.039055|0.042137|0.047175|0.043648|0.077855|0.070280|0.068151|0.298626|0.300515|0.500000|
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