Version2.0
2020-07-20T12:15:47Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
09-Jun-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCN1CC(=C(c2c1cc3c(c2)OCO3)[O-])C(=O)NCC(=O)NCCC4=c5cc(ccc5=[NH+]C4)OC C63385265
RHF
6-31G(d)
(6D,7F)
CCN1CC(=C(c2c1cc3c(c2)OCO3)[O-])C(=O)NCC(=O)NCCC4=c5cc(ccc5=[NH+]C4)OC
C01[X(C26H28N4O6)]
186
C1
596
CCN1CC(=C(c2c1cc1OCOc1c2)[O-])C(=O)NCC(=O)NCCC1=c2cc(OC)ccc2=[NH+]C1
CCN1CC(=C(c2c1cc1OCOc1c2)[O-])C(=O)NCC(=O)NCCC1=c2cc(OC)ccc2=[NH+]C1
CCN1CC(=C([O-])c2cc3OCOc3cc12)C(=O)NCC(=O)NCCC4=C5C=C(OC)C=CC5=[NH+]C4
InChIKey=MJFUMBCUCRATIJ-UHFFFAOYSA-N
InChI=1S/C26H28N4O6/c1-3-30-13-19(25(32)18-9-22-23(10-21(18)30)36-14-35-22)26(33)29-12-24(31)27-7-6-15-11-28-20-5-4-16(34-2)8-17(15)20/h4-5,8-10,32H,3,6-7,11-14H2,1-2H3,(H,27,31)(H,29,33)
InChI=1/C26H28N4O6/c1-3-30-13-19(25(32)18-9-22-23(10-21(18)30)36-14-35-22)26(33)29-12-24(31)27-7-6-15-11-28-20-5-4-16(34-2)8-17(15)20/h4-5,8-10,32H,3,6-7,11-14H2,1-2H3,(H,27,31)(H,29,33)/f/h32h,27-29H
CCN1CC(=C(c2c1cc3c(c2)OCO3)[O-])C(=O)NCC(=O)NCCC4=c5cc(ccc5=[NH+]C4)OC
C01[X(C26H28N4O6)]
186
C01
596
CCN1CC(=C(c2c1cc1OCOc1c2)[O-])C(=O)NCC(=O)NCCC1=c2cc(OC)ccc2=[NH+]C1
CCN1C[C]([C](=O)NCC(=O)NCC[C]2[C]3[CH]=[C]([CH]=[CH][C]3[NH]C2)OC)[C]([O])[C]2[C]1[CH][C]1[C]([CH]2)OCO1
CCN1C[C]([C]([O])[C]2[CH][C]3OCO[C]3[CH][C]12)C(=O)NCC(=O)NCC[C]4CN[C]5C=CC(=C[C]45)OC
InChIKey=IMGLCEFOOSYEQI-UHFFFAOYSA-N
InChI=1S/C26H28N4O6/c1-3-30-13-19(25(32)18-9-22-23(10-21(18)30)36-14-35-22)26(33)29-12-24(31)27-7-6-15-11-28-20-5-4-16(34-2)8-17(15)20/h4-5,8-10,28H,3,6-7,11-14H2,1-2H3,(H,27,31)(H,29,33)
InChI=1/C26H28N4O6/c1-3-30-13-19(25(32)18-9-22-23(10-21(18)30)36-14-35-22)26(33)29-12-24(31)27-7-6-15-11-28-20-5-4-16(34-2)8-17(15)20/h4-5,8-10,28H,3,6-7,11-14H2,1-2H3,(H,27,31)(H,29,33)/f/h27,29H
3901.2112611830
-1667.7530625
1-A
20056.8015
130
466
596
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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5.75271
11.4989 8.7873 -1.6520
14.5660
|XX|YY|ZZ|XY|XZ|YZ|
-175.1982 -202.1151 -206.1698 26.3574 10.3025 16.4452
|XX|YY|ZZ|XY|XZ|YZ|
19.2961 -7.6207 -11.6754 26.3574 10.3025 16.4452
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
168.9850 130.0598 -26.7745 27.0412 106.2612 -39.5260 76.2387 45.5899 38.7545 -13.2888
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-14897.2636 -7854.7154 -2381.8349 130.6808 -465.2453 167.3116 104.8540 -88.7531 103.6049 -3700.8451 -2732.5418 -1898.5327 136.6421 168.2774 93.2963
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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|
9.0503 11.9399 24.5404 33.3129 35.5666 54.7877 72.2125 76.0851 81.8332 91.5100 101.3221 106.6218 119.7185 138.3222 140.7882 160.1820 173.2954 188.2367 194.4609 198.4106 206.8663 228.6567 234.9288 252.8710 263.0923 272.4015 278.7050 288.3147 304.9520 316.3449 325.0609 360.0128 367.1164 374.8460 387.6936 400.2550 411.5238 414.9673 432.1037 457.8996 463.9139 493.3822 505.2510 515.7842 524.9974 536.5152 548.1230 559.6832 571.3155 619.7498 629.9809 655.3944 658.7693 671.2845 685.9913 722.9008 745.1768 769.8791 777.1440 786.6730 804.5834 805.4534 815.9226 818.2341 826.3189 859.1170 864.4959 867.0678 885.0571 896.2328 912.9151 925.6802 928.1853 936.8819 939.1673 976.9917 982.8946 987.4473 1006.0369 1011.5813 1045.2104 1065.8223 1069.5653 1082.3103 1099.3614 1106.6106 1117.6692 1122.0066 1130.2029 1137.5950 1154.1668 1177.9580 1179.9043 1187.8346 1190.9999 1212.6995 1223.4944 1251.5464 1255.7970 1261.0642 1275.1809 1280.6202 1293.8541 1301.4434 1304.3963 1321.9059 1327.5478 1329.2395 1332.7351 1351.2719 1355.5299 1366.7510 1383.0895 1387.8823 1397.4238 1413.1415 1434.8588 1436.1237 1441.6784 1454.4889 1458.7306 1474.2235 1479.6507 1508.3826 1518.0260 1527.5568 1529.8548 1538.9613 1549.5584 1564.5978 1579.2586 1579.6892 1587.3352 1591.7283 1621.0672 1625.8298 1627.9536 1636.9725 1639.3517 1645.9000 1646.0766 1648.2515 1655.7775 1656.7694 1662.8266 1667.9881 1669.7458 1679.5240 1690.3343 1710.4869 1744.0915 1761.1330 1776.1156 1801.0271 1832.5539 1863.7449 1875.1560 1958.4454 3089.4993 3167.1029 3204.9550 3218.2774 3221.1288 3223.8958 3244.3995 3254.6494 3256.7907 3260.3012 3265.4828 3268.8777 3274.1249 3286.6777 3288.4848 3306.4158 3325.2396 3331.9342 3332.8673 3348.0393 3393.1923 3409.2353 3421.8437 3429.6121 3431.0505 3760.8332 3855.7490 3890.0210
6.2278 5.1119 6.1284 5.4881 5.2509 4.6451 4.5862 4.7329 5.4147 4.2891 3.9826 4.7030 3.1398 3.4284 6.3478 3.5935 3.3698 4.4689 3.8548 4.4283 1.4693 5.1104 3.2316 4.1456 1.4428 2.5577 2.8745 2.9388 2.7027 4.7620 4.5107 4.3616 4.2048 4.1889 4.1206 4.3173 5.9528 4.8720 5.0342 3.9302 3.5011 3.3315 3.6309 1.2424 3.1400 4.7869 4.0313 3.3003 2.8416 2.1335 3.3314 3.4386 3.4794 5.7321 3.6739 7.9274 2.9510 5.8145 4.7099 5.2495 4.6310 5.5310 2.7588 3.0701 4.5835 3.6821 1.8861 1.5510 4.4270 2.8864 5.3120 2.9976 1.9074 3.4738 1.5046 1.5406 2.0761 2.6331 2.4292 3.4109 1.3911 3.3080 2.4692 2.7934 2.7299 2.2176 2.8691 2.7933 1.3333 6.6151 3.3224 2.0369 3.0179 4.4249 3.9623 3.1630 2.4148 2.2859 1.4203 2.7500 1.9676 2.4014 1.2694 1.2397 2.7006 1.8292 1.4493 1.9775 1.7076 1.7345 1.2755 1.5255 1.7846 2.3972 2.9484 1.8040 1.5244 1.4395 1.3065 1.8641 2.4008 1.5130 1.3999 1.5385 1.8494 2.5375 1.6791 1.8110 1.4317 1.3011 2.5254 1.4485 2.1680 1.8106 2.9674 1.2051 1.3754 1.0634 1.1780 1.3085 1.4155 1.0486 1.3510 1.0858 1.6437 1.4502 2.1362 1.5504 1.6963 1.1502 5.9066 1.5004 5.0768 9.3759 7.5325 6.2587 8.5899 7.4313 1.0771 1.0724 1.0415 1.0338 1.0663 1.0672 1.0668 1.0981 1.0630 1.0915 1.0870 1.0972 1.0616 1.1083 1.1039 1.1024 1.1041 1.1050 1.1084 1.1030 1.0899 1.0985 1.0936 1.0919 1.0921 1.0785 1.0771 1.0814
0.0003 0.0004 0.0022 0.0036 0.0039 0.0082 0.0141 0.0161 0.0214 0.0212 0.0241 0.0315 0.0265 0.0386 0.0741 0.0543 0.0596 0.0933 0.0859 0.1027 0.0370 0.1574 0.1051 0.1562 0.0588 0.1118 0.1316 0.1439 0.1481 0.2808 0.2808 0.3331 0.3339 0.3468 0.3649 0.4075 0.5940 0.4943 0.5538 0.4855 0.4439 0.4778 0.5461 0.1947 0.5099 0.8118 0.7136 0.6091 0.5465 0.4828 0.7790 0.8702 0.8897 1.5219 1.0186 2.4408 0.9655 2.0305 1.6760 1.9141 1.7663 2.1142 1.0821 1.2110 1.8439 1.6012 0.8305 0.6870 2.0432 1.3660 2.6084 1.5133 0.9682 1.7965 0.7819 0.8664 1.1817 1.5126 1.4486 2.0564 0.8954 2.2140 1.6643 1.9279 1.9439 1.6000 2.1117 2.0718 1.0035 5.0438 2.6076 1.6652 2.4754 3.6784 3.3115 2.7407 2.1297 2.1096 1.3197 2.5766 1.8851 2.3204 1.2520 1.2371 2.7072 1.8832 1.5049 2.0586 1.7870 1.8660 1.3808 1.6790 2.0113 2.7206 3.3923 2.1226 1.8492 1.7492 1.5999 2.3235 3.0099 1.9373 1.8057 2.0624 2.5109 3.4886 2.3154 2.5271 2.0254 1.8766 3.7109 2.1297 3.2185 2.7028 4.5944 1.8769 2.1477 1.6789 1.8653 2.0885 2.2598 1.6785 2.1822 1.7560 2.6778 2.3772 3.5091 2.5767 2.8557 1.9828 10.5858 2.7419 9.4358 17.9186 14.9041 12.8087 17.7957 16.7935 6.0571 6.3375 6.3029 6.3088 6.5182 6.5354 6.6161 6.8535 6.6430 6.8357 6.8295 6.9076 6.7051 7.0536 7.0337 7.1007 7.1926 7.2277 7.2542 7.2843 7.3937 7.5224 7.5445 7.5669 7.5750 8.9877 9.4347 9.6415
0.6735 0.4344 0.7303 3.9846 0.4937 3.1670 2.7454 2.9197 4.5650 1.7994 12.2244 9.6365 3.6470 5.1786 22.2257 1.0119 2.2594 15.8774 9.5392 6.9574 7.0153 5.9943 5.9082 1.0850 2.6318 2.7384 9.8908 12.5712 11.0002 2.1216 1.7972 16.8109 4.3860 3.8642 3.1797 5.0499 1.7288 20.3460 8.9278 7.2262 9.5346 8.5864 14.5529 95.4534 23.3062 9.1546 33.4058 7.7690 12.5220 77.2021 20.4244 33.8122 12.4129 4.9919 128.5735 1.8971 6.3286 3.8970 7.3547 7.5526 7.3223 20.0096 76.6068 25.8635 5.6633 5.4199 57.7179 26.7219 50.1141 34.2162 69.1367 13.2561 128.5666 17.2714 37.5465 58.5916 29.8446 6.1770 6.9620 16.3217 28.1006 11.3889 50.9570 61.3959 24.7685 39.5702 21.7574 15.1736 0.0668 61.5142 17.9616 3.3207 140.7888 129.8026 85.6529 4.3883 27.9822 129.5802 39.9644 20.4394 90.7874 49.7195 3.6249 37.8580 211.8612 162.0816 22.9696 69.1183 23.8755 46.5590 9.6713 85.4695 94.8116 317.7052 231.2256 96.8402 85.5747 4.9072 33.3290 79.2192 188.0725 6.6830 8.5413 16.7783 41.0736 172.8580 1.7334 99.9809 143.5333 26.0885 71.7663 5.1413 444.6504 48.5695 88.4595 11.1145 75.3894 2.0120 9.6532 41.2004 150.3812 8.2571 411.7949 28.8790 35.5791 69.0845 176.9188 140.4655 503.5561 0.4174 33.7679 264.4494 409.4640 52.9073 106.3220 66.7353 567.5174 271.5306 137.2561 376.4801 38.8605 25.4580 47.8511 160.2619 47.3985 1.0514 6.2061 23.8244 59.8824 66.7074 37.8396 38.3505 63.4452 36.1594 78.4187 23.5207 12.9393 30.6409 0.7400 3.0260 4.1432 5.7545 3.6605 184.0778 13.0937 167.5545
4.9518 3.2944 0.4712 0.9245 1.0717 2.6433 1.0132 2.0458 1.8408 1.2540 1.7327 1.7031 1.1789 0.3932 1.0245 1.1386 1.7814 1.2604 0.6491 0.7767 0.6981 2.0642 0.5073 0.7689 1.1811 1.3391 1.9076 0.9868 1.3799 1.2627 2.3176 0.3920 0.6867 2.5534 5.2203 1.1949 0.5360 5.2821 2.7525 2.5269 1.6807 0.7554 1.6888 1.1902 2.1307 6.0919 1.4325 2.2616 0.8373 4.7728 6.4247 3.3685 2.5479 6.6212 6.1891 3.6774 2.7021 1.2951 7.9734 10.3980 6.4599 2.1540 5.9439 2.5868 5.4315 4.5869 4.3606 1.6677 3.3913 3.9502 9.6211 6.9087 4.1658 13.3033 2.8998 7.8535 13.8220 4.7786 15.0656 6.0927 2.5167 5.5558 11.3223 32.0567 15.0527 11.0966 5.9734 3.0850 1.3254 2.3781 10.2161 6.2038 5.6181 2.6152 4.5014 4.7458 16.4037 3.8465 6.6104 7.2926 9.1561 1.9346 3.6592 25.0390 8.5301 15.5442 7.0853 2.9711 7.9199 1.3027 7.3579 9.8001 12.8207 4.9399 19.4780 135.2056 6.3441 8.8741 6.8871 88.5595 66.3151 13.8739 14.1981 1.3925 3.7110 60.8241 49.7966 32.8443 8.4514 2.6637 186.5090 20.4496 135.2407 51.1101 24.8359 17.6517 71.3176 24.5536 47.1642 91.2987 90.2447 22.8813 7.1405 11.5520 21.4547 9.4765 4.1963 7.0720 39.2293 26.2888 30.8626 0.9241 5.5468 19.9798 62.0643 80.4117 26.7872 2.9763 113.0988 561.7964 114.1209 81.9801 84.8327 214.1553 91.0442 66.9331 51.8735 121.7750 91.9610 76.5007 132.4438 23.5563 11.9814 92.3605 161.4542 62.4463 73.3922 144.3000 70.5545 204.0288 27.5619 2.4016 119.0427 44.9728 23.2173 93.4541
0.7294 0.7407 0.6337 0.6342 0.7150 0.7447 0.7473 0.7395 0.6009 0.6784 0.7500 0.7288 0.7451 0.7096 0.6252 0.6686 0.5655 0.4748 0.3408 0.3166 0.2645 0.2960 0.1028 0.4754 0.2104 0.3656 0.7491 0.6798 0.2188 0.6612 0.6711 0.3169 0.3753 0.3269 0.6825 0.6127 0.5537 0.1041 0.7266 0.6111 0.7158 0.4087 0.4930 0.7500 0.7186 0.2092 0.3811 0.5687 0.6816 0.7368 0.2609 0.2422 0.6028 0.2799 0.5605 0.4077 0.6514 0.6864 0.1939 0.1747 0.4501 0.3999 0.2930 0.2579 0.4410 0.1752 0.6170 0.4069 0.2069 0.7322 0.0917 0.2530 0.6773 0.4772 0.4906 0.4935 0.2726 0.6506 0.2167 0.3264 0.4273 0.4190 0.3768 0.2042 0.3250 0.4109 0.6522 0.3627 0.7500 0.4682 0.6477 0.1463 0.5250 0.3443 0.2498 0.3682 0.5069 0.6999 0.3587 0.7171 0.4184 0.3994 0.7491 0.3215 0.5504 0.2618 0.4399 0.7003 0.7335 0.6213 0.7281 0.3244 0.6163 0.5986 0.2062 0.1987 0.3123 0.3137 0.6361 0.1554 0.4112 0.1421 0.4595 0.7174 0.6165 0.2769 0.3753 0.5357 0.7398 0.5265 0.2889 0.3524 0.2780 0.7040 0.5067 0.7500 0.2110 0.6501 0.3836 0.2034 0.1534 0.7032 0.7188 0.7175 0.1335 0.2870 0.7478 0.7500 0.7122 0.4932 0.5925 0.7484 0.3353 0.4732 0.5938 0.2874 0.2952 0.6360 0.3466 0.2559 0.1709 0.0591 0.0999 0.1764 0.1631 0.5892 0.1192 0.6759 0.3699 0.6568 0.1353 0.7495 0.6481 0.4614 0.4697 0.4382 0.7358 0.4612 0.7490 0.2039 0.2443 0.5859 0.2773 0.1056 0.1917 0.2988
0.8436 0.8510 0.7758 0.7761 0.8338 0.8537 0.8554 0.8503 0.7507 0.8084 0.8571 0.8431 0.8539 0.8301 0.7694 0.8014 0.7224 0.6438 0.5083 0.4810 0.4184 0.4567 0.1864 0.6444 0.3476 0.5355 0.8566 0.8094 0.3590 0.7961 0.8032 0.4813 0.5458 0.4927 0.8113 0.7599 0.7128 0.1885 0.8416 0.7586 0.8344 0.5803 0.6604 0.8571 0.8363 0.3460 0.5519 0.7251 0.8107 0.8484 0.4139 0.3899 0.7522 0.4374 0.7183 0.5793 0.7889 0.8141 0.3248 0.2975 0.6208 0.5713 0.4532 0.4100 0.6121 0.2981 0.7631 0.5785 0.3428 0.8454 0.1679 0.4038 0.8076 0.6461 0.6582 0.6609 0.4284 0.7883 0.3562 0.4922 0.5988 0.5905 0.5474 0.3391 0.4905 0.5825 0.7895 0.5323 0.8571 0.6378 0.7862 0.2553 0.6885 0.5123 0.3997 0.5383 0.6728 0.8234 0.5280 0.8353 0.5899 0.5708 0.8565 0.4866 0.7100 0.4149 0.6110 0.8237 0.8463 0.7665 0.8427 0.4898 0.7626 0.7489 0.3419 0.3316 0.4759 0.4776 0.7776 0.2690 0.5828 0.2488 0.6297 0.8355 0.7628 0.4337 0.5458 0.6977 0.8504 0.6898 0.4483 0.5212 0.4351 0.8263 0.6726 0.8571 0.3484 0.7880 0.5545 0.3380 0.2660 0.8257 0.8364 0.8355 0.2355 0.4460 0.8557 0.8571 0.8319 0.6606 0.7441 0.8561 0.5023 0.6424 0.7451 0.4464 0.4559 0.7775 0.5148 0.4075 0.2919 0.1116 0.1817 0.2999 0.2805 0.7415 0.2130 0.8066 0.5400 0.7929 0.2384 0.8568 0.7865 0.6314 0.6391 0.6093 0.8478 0.6313 0.8565 0.3388 0.3927 0.7389 0.4342 0.1911 0.3218 0.4601
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 7 6 6 6 6 6 6 6 6 6 8 6 8 8 6 8 7 6 6 8 7 6 6 6 6 6 6 6 6 6 7 1 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
12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 15.99491 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 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
14995.2864 24632.5351 33176.9350
0.99989 0.01389 0.00436 -0.01393 0.99986 0.00900 -0.00424 -0.00906 0.99995
1
0.00578 0.00352 0.00261
0.12035 0.07327 0.05440
13.02 17.18 35.31 47.93 51.17 78.83 103.90 109.47 117.74 131.66 145.78 153.40 172.25 199.01 202.56 230.47 249.33 270.83 279.79 285.47 297.63 328.99 338.01 363.82 378.53 391.93 400.99 414.82 438.76 455.15 467.69 517.98 528.20 539.32 557.80 575.88 592.09 597.05 621.70 658.82 667.47 709.87 726.94 742.10 755.35 771.93 788.63 805.26 822.00 891.68 906.40 942.97 947.82 965.83 986.99 1040.09 1072.14 1107.68 1118.14 1131.85 1157.62 1158.87 1173.93 1177.26 1188.89 1236.08 1243.82 1247.52 1273.40 1289.48 1313.48 1331.85 1335.45 1347.96 1351.25 1405.67 1414.17 1420.72 1447.46 1455.44 1503.82 1533.48 1538.87 1557.20 1581.74 1592.17 1608.08 1614.32 1626.11 1636.75 1660.59 1694.82 1697.62 1709.03 1713.58 1744.80 1760.34 1800.70 1806.81 1814.39 1834.70 1842.53 1861.57 1872.49 1876.74 1901.93 1910.05 1912.48 1917.51 1944.18 1950.31 1966.45 1989.96 1996.85 2010.58 2033.20 2064.44 2066.26 2074.25 2092.69 2098.79 2121.08 2128.89 2170.23 2184.10 2197.81 2201.12 2214.22 2229.47 2251.11 2272.20 2272.82 2283.82 2290.14 2332.35 2339.21 2342.26 2355.24 2358.66 2368.08 2368.34 2371.47 2382.29 2383.72 2392.44 2399.86 2402.39 2416.46 2432.01 2461.01 2509.36 2533.88 2555.43 2591.28 2636.64 2681.51 2697.93 2817.77 4445.10 4556.75 4611.22 4630.38 4634.49 4638.47 4667.97 4682.71 4685.80 4690.85 4698.30 4703.19 4710.74 4728.80 4731.40 4757.19 4784.28 4793.91 4795.25 4817.08 4882.05 4905.13 4923.27 4934.45 4936.52 5411.00 5547.56 5596.87
0.559721
0.590143
0.591088
0.494851
-1667.193341
-1667.162919
-1667.161975
-1667.258212
3.227805D-04
MUNgauss
RevisionA2.0
retrievium
20-Jul-2020
DUDE CCN1CC(=C(c2c1cc3c(c2)OCO3)[O-])C(=O)NCC(=O)NCCC4=c5cc(ccc5=[NH+]C4)OC C63385265
RHF
6-31G(d)
(6D,10F)
C1
492.200885
|X|Y|Z|
44.327567 107.945657 80.246383
72.683335
29
|36.858105|
|12.424149|36.858105|
|7.529923|13.160990|53.358707|
|6.058890|7.743640|17.783997|36.858105|
|4.138563|5.057728|10.504983|12.603768|36.858105|
|3.694037|4.429780|9.081926|7.649663|13.686576|36.858105|
|4.234502|5.096314|10.803089|6.923803|7.778228|12.655794|36.858105|
|5.844313|7.723879|18.670985|7.947672|6.663891|7.501839|13.561322|36.858105|
|5.610866|6.612170|10.587416|5.181965|4.462481|4.982360|7.831526|13.499526|36.858105|
|4.091593|4.487352|7.074890|4.025912|3.788257|4.496880|6.964853|8.019743|13.942353|36.858105|
|3.415000|3.748413|6.239583|3.869643|3.951875|5.102146|8.024210|6.882627|7.910543|13.851807|36.858105|
|3.439288|3.884866|7.026005|4.615405|5.137832|7.661170|13.598494|7.813407|6.767881|8.006020|13.996259|36.858105|
|2.816917|2.997893|4.705352|3.028604|3.106051|3.838006|5.143738|4.621067|5.375593|8.514676|13.856154|7.674352|73.516695|
|2.873076|2.974078|4.431652|2.795698|2.744917|3.214801|4.222649|4.213247|5.383445|8.639298|8.642582|5.380102|24.186381|36.858105|
|3.480914|3.643407|5.306763|3.162231|2.983130|3.417425|4.671171|5.176849|7.781109|14.022302|8.549157|5.419092|14.939093|13.512894|73.516695|
|2.977808|3.460945|6.386263|5.163600|8.030134|15.260667|8.119764|5.285494|4.013996|3.899511|4.669679|6.960469|6.641859|3.043170|5.511248|73.516695|
|3.346187|3.917786|6.949100|7.402323|13.169240|7.710351|5.004572|4.443733|3.343378|2.953368|3.095154|3.848648|4.562853|2.291015|4.337088|11.620844|36.858105|
|2.805168|3.163228|5.382669|5.199072|8.020168|6.469043|4.309389|3.684114|2.901213|2.664645|2.867310|3.568198|4.336478|2.156435|3.985415|11.626294|15.633666|73.516695|
|3.311878|3.913221|6.389708|6.461787|7.875851|5.235321|3.968801|3.843432|3.012165|2.622971|2.658444|3.143172|3.992225|2.054966|3.937039|8.104228|13.614825|15.102619|53.358707|
|2.671901|3.060698|4.740485|4.330278|5.086251|3.957846|3.126881|3.002340|2.470385|2.212134|2.257667|2.618489|3.484794|1.800850|3.403136|6.660236|7.726638|12.504594|17.867246|36.858105|
|2.402140|2.797837|4.356892|3.714169|4.506228|3.831736|3.039445|2.863514|2.388486|2.175430|2.245354|2.605073|3.496042|1.792024|3.363845|6.812319|6.208767|10.847670|10.637809|12.464722|36.858105|
|2.340419|2.761462|4.190671|3.405900|3.923116|3.427003|2.843811|2.746382|2.332605|2.119218|2.159178|2.457787|3.380936|1.748490|3.304513|6.032039|4.855791|8.095008|8.254033|7.950642|15.824219|73.516695|
|2.216483|2.542956|4.030294|3.409093|4.338758|3.942274|3.054671|2.763736|2.315850|2.158790|2.283464|2.687560|3.585045|1.810830|3.342580|7.521875|5.927935|12.128704|8.223915|7.829038|13.985889|14.997789|53.358707|
|2.094405|2.421137|3.847548|3.100073|3.923610|3.863494|3.064461|2.729095|2.320720|2.202976|2.360757|2.775385|3.741412|1.870987|3.426023|7.768630|4.769141|9.388518|6.218653|5.118576|7.865548|12.158346|17.977233|36.858105|
|2.360668|2.810797|4.625644|3.617032|4.751391|4.965803|3.858289|3.348010|2.789150|2.641400|2.859163|3.442801|4.434488|2.182111|4.025252|10.252001|5.297141|9.602930|6.487215|4.663688|6.339107|10.572287|10.547869|12.250156|36.858105|
|2.160470|2.532491|4.121972|3.092444|3.903975|4.442673|3.700568|3.143887|2.714157|2.671798|2.972678|3.545964|4.728295|2.285607|4.126144|9.754901|4.016686|7.403986|4.836430|3.435059|4.263018|7.357533|6.911181|7.460631|12.805501|36.858105|
|1.961771|2.283749|3.599188|2.623735|3.130745|3.496184|3.123750|2.754934|2.471483|2.464638|2.704303|3.079564|4.427817|2.171787|3.905087|7.240257|3.163441|5.722594|3.974665|2.867813|3.511731|6.374378|5.409523|5.526575|7.357583|13.952789|36.858105|
|1.858118|2.165367|3.315429|2.392880|2.752738|2.947396|2.696865|2.480379|2.262248|2.227904|2.371207|2.619963|3.909206|1.969012|3.584980|5.780147|2.803540|4.971761|3.685409|2.715085|3.360939|6.443627|4.930890|4.851078|5.788519|7.432629|13.224850|36.858105|
|1.688901|1.941085|2.918526|2.082984|2.338740|2.509529|2.367187|2.203694|2.061788|2.059626|2.182810|2.351120|3.682592|1.874055|3.383745|4.868136|2.351300|4.172650|3.100997|2.280957|2.726072|5.196053|3.947095|3.657186|4.130981|5.135270|7.976105|14.169399|36.858105|
|1.611715|1.829511|2.757502|1.961156|2.199856|2.412526|2.312786|2.126833|2.017011|2.061075|2.219336|2.368455|3.827518|1.932836|3.424058|4.746211|2.181025|3.908245|2.821183|2.051358|2.386487|4.420522|3.501261|3.175132|3.586516|4.652941|6.916180|7.855148|13.131088|36.858105|
|1.666528|1.885219|2.886724|2.061451|2.349073|2.645580|2.529884|2.267549|2.140880|2.221601|2.453804|2.650783|4.258948|2.104020|3.668476|5.355219|2.309607|4.186618|2.915678|2.095818|2.414878|4.362186|3.615962|3.291682|3.803597|5.295585|7.700654|6.614254|7.713526|14.131315|36.858105|
|1.841137|2.104826|3.302229|2.386515|2.809792|3.231163|2.988332|2.601111|2.389024|2.458973|2.761946|3.101351|4.664915|2.256974|3.956015|6.806349|2.773343|5.074395|3.425199|2.443933|2.858289|5.078164|4.393813|4.167188|5.123436|8.460084|13.330715|7.640273|6.798600|8.058660|13.370188|36.858105|
|1.911296|2.167229|3.463037|2.534161|3.052249|3.648295|3.325150|2.781992|2.527404|2.638732|3.066941|3.551053|5.176865|2.435256|4.196176|8.137119|2.983864|5.572715|3.558011|2.500473|2.858748|4.913635|4.483528|4.139062|5.114712|8.289197|8.446827|5.285836|4.646399|5.253229|7.693930|14.492618|53.358707|
|1.834085|2.050810|3.254055|2.371367|2.810037|3.377474|3.169927|2.650053|2.451100|2.614048|3.086263|3.512962|5.368358|2.500986|4.214282|7.445380|2.713938|5.076167|3.231249|2.261549|2.524330|4.322652|3.912395|3.461625|4.101672|5.838873|5.929117|4.232635|3.945484|4.640147|6.793757|9.273666|26.053106|0.500000|
|2.132051|2.446525|4.028814|3.032448|3.867012|4.743324|3.976059|3.204927|2.784938|2.834276|3.303320|4.055422|5.319739|2.488809|4.367413|11.587605|3.837660|7.317595|4.394345|3.046658|3.521890|5.860322|5.725795|5.408610|7.357563|12.800123|8.208158|5.085695|4.102621|4.153904|5.191452|8.388771|17.887669|0.243766|36.858105|
|1.578522|1.802937|2.656478|1.889943|2.076564|2.185195|2.084918|1.982702|1.877014|1.864415|1.942481|2.058990|3.295843|1.707487|3.100460|4.144795|2.093223|3.688663|2.816206|2.090017|2.470462|4.789379|3.488920|3.107419|3.368420|3.857182|5.186532|7.924585|14.207689|8.199272|5.296015|4.613291|4.771194|0.086285|3.194272|73.516695|
|1.600301|1.835693|2.675764|1.911172|2.080336|2.138462|2.026844|1.956976|1.842240|1.799205|1.848136|1.961598|3.101255|1.621591|2.981200|3.986005|2.121235|3.703068|2.922491|2.198048|2.625377|5.252722|3.610567|3.161145|3.344033|3.569966|4.459828|6.717286|8.051575|5.233141|3.951967|3.751116|4.099924|0.074216|2.894567|24.092310|36.858105|
|17.572503|8.730105|9.201127|5.375051|3.910616|3.685453|4.458136|6.201133|6.573679|4.772379|3.842091|3.736692|5.607161|3.284436|7.217861|5.319502|3.121631|4.758897|4.062741|2.440200|2.226053|3.836631|2.852367|2.004017|2.268654|2.117148|1.927718|1.810397|1.656144|1.598572|1.665694|1.835634|2.615834|0.051706|2.128038|2.742193|1.548477|0.500000|
|17.530164|8.812141|7.532443|4.635567|3.410170|3.081662|3.463118|4.541019|4.609542|3.542256|2.962597|2.927772|4.484927|2.619747|5.619640|4.564447|2.883781|4.375762|3.983808|2.435059|2.206693|3.874238|2.758518|1.921589|2.141038|1.969887|1.814250|1.741243|1.596417|1.521175|1.559986|1.704311|2.384764|0.046772|1.929741|2.679424|1.535814|0.301079|0.500000|
|17.566311|8.757795|9.129472|6.529930|4.326487|3.700535|4.019938|5.140835|4.619985|3.571069|3.131811|3.252280|4.635384|2.612059|5.421545|5.301342|3.571912|5.304435|4.843222|2.843081|2.483198|4.235021|3.109291|2.118676|2.349430|2.124806|1.911705|1.804331|1.633606|1.557349|1.613451|1.790118|2.542987|0.049781|2.102365|2.711784|1.549332|0.302072|0.301791|0.500000|
|8.884658|17.552748|12.676002|7.254194|4.878892|4.055222|4.294541|5.752664|4.891372|3.628054|3.166533|3.340146|4.628687|2.563258|5.414137|5.768740|4.026091|5.699283|5.854408|3.356501|3.020125|5.368281|3.625148|2.495939|2.853818|2.511911|2.268183|2.182063|1.945941|1.809939|1.845601|2.058361|2.852845|0.054667|2.373416|3.236621|1.879441|0.172992|0.213034|0.213360|0.500000|
|8.823502|17.586651|12.532123|5.666557|4.246676|3.971660|4.736563|7.142519|7.213542|4.810345|3.835745|3.800042|5.515407|3.146881|7.096076|5.718554|3.383264|4.997351|4.590191|2.737785|2.585755|4.625098|3.225127|2.307121|2.701782|2.487540|2.287887|2.191035|1.983537|1.872529|1.918841|2.119396|2.938868|0.056869|2.393600|3.291673|1.882168|0.206932|0.215294|0.172806|0.306056|0.500000|
|6.411671|6.694041|12.386036|17.395541|8.830456|6.415912|6.176396|6.899344|4.911818|3.920316|3.774023|4.410667|5.321905|2.792580|5.556451|8.182676|6.094414|8.379393|7.176216|3.789937|3.215532|5.207044|4.110143|2.741408|3.102099|2.727472|2.341229|2.133951|1.884469|1.796451|1.896548|2.173634|3.170863|0.061489|2.746844|3.054618|1.728729|0.164775|0.132592|0.212561|0.167245|0.138293|0.500000|
|5.884368|7.503653|12.607446|17.605132|8.845628|5.647520|5.051829|5.793111|4.257859|3.377813|3.210631|3.688576|4.635219|2.449559|4.912628|7.544598|7.077122|8.756117|10.296030|4.879053|3.976292|6.546725|4.726098|3.071874|3.472624|2.903022|2.494194|2.325854|2.024772|1.883097|1.951831|2.239017|3.179482|0.060435|2.767138|3.303848|1.906834|0.135007|0.131575|0.183519|0.235423|0.151148|0.304958|0.500000|
|6.486700|7.343696|9.464576|4.664221|3.852920|4.040408|5.570343|8.724249|17.799722|9.016878|5.658268|4.904575|7.791499|4.712695|12.378262|5.928457|3.006595|4.636917|3.822928|2.330072|2.239710|3.933960|2.915024|2.131986|2.515299|2.428706|2.246230|2.099801|1.930788|1.878158|1.965469|2.160206|3.060386|0.060533|2.447310|3.169899|1.765968|0.216291|0.153634|0.137225|0.146276|0.251598|0.124221|0.112593|0.500000|
|2.937345|3.263383|5.718407|4.026552|4.758029|7.195809|8.920641|5.605191|4.902387|5.660702|8.910069|17.780654|11.964582|4.637504|7.756961|14.064023|3.780956|6.535640|4.133947|2.587243|2.607816|4.326743|3.766910|2.898991|3.576770|3.810870|3.262673|2.699128|2.420219|2.475156|2.836705|3.376952|5.516364|0.113749|4.672733|3.723308|1.973214|0.087184|0.070690|0.078908|0.080591|0.088081|0.107841|0.091891|0.106786|0.500000|
|2.811145|2.807978|4.131308|2.669349|2.596918|2.989888|3.827341|3.823608|4.738416|6.813366|6.814192|4.727894|16.569255|17.553742|16.583881|5.021563|2.185765|3.679807|2.670446|1.723814|1.697864|2.928410|2.336166|1.755506|2.015623|2.090845|1.976680|1.796754|1.710391|1.760998|1.912644|2.049421|3.021445|0.063520|2.281607|2.784311|1.494015|0.090572|0.071381|0.071879|0.067429|0.081026|0.075839|0.065183|0.118574|0.116472|0.500000|
|2.542133|2.647547|3.874273|2.465050|2.437941|2.818593|3.545358|3.540867|4.384074|6.258912|6.245318|4.370424|16.623726|17.662195|16.602859|4.835249|2.077879|3.499764|2.566977|1.674690|1.682153|2.940151|2.316176|1.772699|2.057245|2.180142|2.111700|1.932277|1.865330|1.942162|2.107085|2.217864|3.217946|0.067877|2.360330|3.038088|1.613604|0.079105|0.065617|0.064353|0.064563|0.078668|0.067758|0.061071|0.111356|0.109398|0.297138|0.500000|
|3.649751|4.537674|7.296281|7.043014|7.537079|5.095265|4.076657|4.149014|3.237920|2.753286|2.729006|3.176865|4.069644|2.114701|4.119121|7.639717|9.390676|11.030572|26.037961|9.237166|6.886490|10.930678|7.036036|4.223742|4.627524|3.491012|2.928919|2.766420|2.330193|2.101849|2.150726|2.506402|3.488562|0.064556|3.113120|3.786964|2.229897|0.089218|0.089807|0.106950|0.145058|0.107931|0.149001|0.251567|0.084903|0.083337|0.055688|0.053987|0.500000|
|2.482033|2.757120|4.261687|3.917404|4.635651|3.714728|2.932007|2.768242|2.300785|2.089713|2.154825|2.502152|3.355979|1.730598|3.234146|6.403372|7.062569|13.381296|12.502220|17.647537|8.773456|10.492306|10.035114|4.762138|4.166906|3.196710|2.671575|2.498602|2.125476|1.940022|1.999190|2.325114|3.284616|0.061228|2.933160|3.460316|2.025182|0.063807|0.062853|0.074150|0.082274|0.068561|0.099694|0.118678|0.060108|0.069657|0.046377|0.044678|0.181092|0.500000|
|2.625660|2.982753|4.425812|3.928141|4.248224|3.368626|2.791843|2.764730|2.321398|2.067909|2.077451|2.358547|3.230427|1.691984|3.216284|5.601217|5.691671|9.052150|12.528741|17.622176|8.944414|13.210021|7.894559|4.206272|3.876293|2.976851|2.573234|2.501440|2.134494|1.912641|1.929702|2.207814|3.033432|0.056395|2.639889|3.539116|2.121814|0.065785|0.067631|0.077768|0.093139|0.074378|0.096712|0.127747|0.061887|0.064091|0.045090|0.043902|0.227031|0.300265|0.500000|
|2.290874|2.597899|4.185053|3.652301|4.840335|4.364618|3.261527|2.889152|2.392675|2.235765|2.389335|2.857159|3.732344|1.872620|3.439036|8.452951|7.093098|17.189135|8.828750|7.817933|9.654380|11.039811|25.881444|9.269107|6.837831|4.796183|3.683454|3.253648|2.658723|2.422605|2.551344|3.112338|4.482609|0.080974|4.298450|4.165651|2.383715|0.060510|0.057620|0.066261|0.074717|0.066437|0.091162|0.101473|0.060948|0.082581|0.049579|0.048527|0.144326|0.231857|0.153500|0.500000|
|1.944288|2.207382|3.498030|2.814612|3.547399|3.609079|2.889185|2.533768|2.180306|2.105457|2.288586|2.690934|3.676966|1.827489|3.298516|7.535505|4.224343|8.772242|5.294481|4.285145|5.782161|8.902348|12.666919|17.582641|8.710891|7.136174|5.374002|4.506192|3.526292|3.179527|3.383789|4.316698|6.043414|0.103644|5.797885|5.285821|2.940569|0.052237|0.049588|0.054761|0.062432|0.058536|0.070763|0.076374|0.055458|0.079837|0.047851|0.048201|0.098653|0.117635|0.099390|0.228952|0.500000|
|1.957415|2.258939|3.501601|2.760859|3.334556|3.263377|2.704035|2.471230|2.143181|2.035453|2.153518|2.473013|3.451267|1.746407|3.206304|6.364882|3.917971|7.384085|5.393388|4.547267|7.041980|12.780115|12.487833|17.634049|8.721496|6.343028|5.428392|5.307166|3.963984|3.299955|3.286819|4.004324|5.122095|0.088055|4.535003|6.104340|3.604894|0.051865|0.050480|0.054712|0.065232|0.060471|0.068098|0.077176|0.055382|0.070979|0.045479|0.046358|0.105362|0.115830|0.110101|0.180847|0.302515|0.500000|
|2.460577|2.998183|4.857532|3.689784|4.606147|4.618396|3.768347|3.425698|2.868926|2.666281|2.808122|3.298953|4.336467|2.168634|4.071297|8.746567|4.969409|8.327115|6.583200|4.688432|6.468703|12.261531|9.020593|8.804586|17.593459|8.992435|6.755324|6.138103|4.306227|3.574278|3.626902|4.633070|5.943149|0.099691|5.604871|6.384122|3.695128|0.064900|0.062414|0.067333|0.085972|0.080940|0.086094|0.100725|0.072817|0.091998|0.055345|0.057017|0.139003|0.110948|0.112301|0.155900|0.173905|0.221391|0.500000|
|2.616054|3.128895|5.372132|4.360969|6.315107|6.722522|4.687742|3.895490|3.116649|2.921978|3.200529|4.016747|4.838520|2.353573|4.353260|14.419373|7.112383|12.846862|7.732057|5.114117|6.294940|9.663390|10.265437|8.834779|17.637664|9.198609|5.672352|4.493610|3.447798|3.125360|3.385359|4.474076|6.549356|0.111227|7.299927|5.118258|2.844683|0.069959|0.064765|0.072879|0.087252|0.081858|0.102341|0.112816|0.076704|0.116226|0.060570|0.060702|0.148264|0.127903|0.113707|0.213089|0.200053|0.174599|0.300915|0.500000|
|1.911364|2.244673|3.412487|2.480490|2.837580|2.943944|2.662287|2.490567|2.250320|2.173907|2.277435|2.519670|3.710913|1.888571|3.482586|5.636808|2.943671|5.155405|3.983953|2.985745|3.816518|7.664305|5.430684|5.335406|6.157261|6.620990|8.759766|17.774427|8.964934|5.570235|4.820853|5.514581|5.853229|0.098374|4.457146|12.370032|7.315201|0.051165|0.049895|0.051698|0.063806|0.062839|0.060887|0.068085|0.058507|0.071089|0.048090|0.051203|0.083914|0.074959|0.077002|0.096255|0.129213|0.173602|0.199629|0.128882|0.500000|
|1.499419|1.687097|2.510009|1.779089|1.965581|2.138199|2.076684|1.933280|1.858191|1.905956|2.034965|2.136222|3.555247|1.818451|3.211831|4.149634|1.944757|3.477251|2.534417|1.846735|2.119007|3.932418|3.073846|2.712073|2.989492|3.685781|4.977823|5.671481|8.858157|17.730958|9.052796|5.678177|5.695246|0.108069|3.394626|13.811322|4.938190|0.041390|0.039564|0.040201|0.046365|0.048159|0.045604|0.047633|0.048479|0.061658|0.046186|0.051216|0.052535|0.048710|0.048283|0.059342|0.075555|0.078594|0.083398|0.073860|0.124062|0.500000|
|1.583626|1.770437|2.697082|1.923141|2.171788|2.457213|2.386465|2.138318|2.045813|2.155198|2.397389|2.553154|4.257313|2.102582|3.606967|4.961255|2.120541|3.857486|2.665652|1.909183|2.158504|3.863696|3.222743|2.851396|3.229994|4.294492|5.515850|4.818764|5.525397|8.987845|17.748208|8.721335|9.205206|0.191759|4.533406|7.623318|3.315278|0.044281|0.041247|0.042590|0.047852|0.050105|0.049700|0.050392|0.052213|0.076511|0.053245|0.059021|0.054437|0.051033|0.048995|0.064053|0.082369|0.078299|0.085135|0.082442|0.105310|0.215700|0.500000|
|2.376801|2.747282|4.666718|3.483347|4.558169|6.143579|5.081158|3.845572|3.267716|3.349951|4.039130|5.274889|6.291131|2.857675|5.017430|16.703208|4.251225|7.888318|4.680301|3.105521|3.455841|5.704211|5.417457|4.735258|6.662869|8.976157|6.233173|4.314674|3.570741|3.604007|4.371416|6.298636|12.117717|0.203350|17.458342|5.106004|2.644648|0.066438|0.058971|0.064830|0.072757|0.074380|0.087240|0.085655|0.077771|0.175595|0.072182|0.073979|0.092586|0.082647|0.074530|0.116024|0.134001|0.110054|0.148916|0.211256|0.108791|0.084100|0.109794|0.500000|
|2.033236|2.293308|3.750987|2.910921|3.742192|4.456755|3.630351|2.939018|2.548444|2.582719|2.996921|3.673546|4.865124|2.296956|4.006634|10.989694|3.877032|7.836139|4.386142|3.105112|3.557996|5.737553|6.054514|5.599350|6.567013|8.883510|6.183026|4.274261|3.541451|3.580004|4.350611|6.278663|12.289111|0.202823|17.545246|5.067306|2.622922|0.056336|0.051143|0.056424|0.062115|0.061552|0.074516|0.074230|0.062648|0.118873|0.059502|0.060295|0.084008|0.085369|0.073962|0.131014|0.183642|0.126207|0.135835|0.187964|0.107758|0.083595|0.109489|0.303370|0.500000|
|1.582401|1.809966|2.649377|1.922936|2.112150|2.150165|2.002239|1.921703|1.788989|1.739047|1.793444|1.923747|2.995278|1.560794|2.864748|4.029088|2.196013|3.871061|3.046058|2.338425|2.851630|5.753440|3.952170|3.504508|3.544177|3.693031|4.510119|6.717896|7.082688|4.732757|3.744799|3.686660|4.086236|0.073451|2.945224|16.443971|17.571678|0.042390|0.042088|0.042885|0.051766|0.050999|0.048333|0.053576|0.047531|0.054040|0.040172|0.042875|0.064006|0.059954|0.062641|0.071340|0.090316|0.115476|0.107885|0.082340|0.220100|0.121031|0.087382|0.073777|0.075432|0.500000|
|1.733902|2.014849|2.929159|2.069744|2.238412|2.289232|2.180673|2.128294|2.000211|1.934443|1.968384|2.087011|3.270977|1.715080|3.188881|4.210913|2.262858|3.886354|3.141984|2.336857|2.790770|5.684862|3.752193|3.251118|3.556726|3.702500|4.517222|6.722855|7.099573|4.749363|3.756897|3.695793|4.095182|0.073801|2.955770|16.446093|17.573622|0.046379|0.046248|0.046371|0.057554|0.057757|0.051509|0.057551|0.053416|0.057660|0.043686|0.047288|0.067584|0.058983|0.062881|0.068619|0.081933|0.101993|0.113671|0.084184|0.219613|0.121473|0.087667|0.076415|0.073456|0.298586|0.500000|
|1.493982|1.697998|2.444724|1.742224|1.871870|1.915943|1.834469|1.786514|1.699741|1.663598|1.698103|1.783061|2.872151|1.515964|2.784608|3.544380|1.903123|3.320871|2.633244|1.981825|2.321492|4.616260|3.169134|2.699925|2.814944|2.973550|3.589034|4.904667|5.900108|4.415621|3.407595|3.166475|3.555734|0.065701|2.498158|16.969655|17.666467|0.040199|0.040095|0.040159|0.048310|0.048510|0.044107|0.048435|0.045607|0.049683|0.038937|0.042108|0.055815|0.051030|0.053666|0.058680|0.070540|0.084448|0.085380|0.068141|0.143875|0.123484|0.082294|0.064159|0.063677|0.299637|0.299589|0.500000|
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