Version2.3
2021-04-01T20:53:02Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
22-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCOC(=O)C1=C(NC(=C([C@H]1c2ccccc2Cl)C(=O)OC)COCC[NH3+])COCC[NH3+] C38735353
RHF
6-31G(d)
(6D,7F)
CCOC(=O)C1=C(NC(=C([C@H]1c2ccccc2Cl)C(=O)OC)COCC[NH3+])COCC[NH3+]
C01[X(C22H32Cl1N3O6)]
186
C1
548
[NH3+]CCOCC1=C(C(=O)OC)[C@H](C(=C(N1)COCC[NH3+])C(=O)OCC)c1ccccc1Cl
[NH3+]CCOCC1=C(C(=O)OC)[C@H](C(=C(N1)COCC[NH3+])C(=O)OCC)c1ccccc1Cl
CCOC(=O)C1=C(COCC[NH3+])NC(=C([C@H]1c2ccccc2Cl)C(=O)OC)COCC[NH3+]
InChIKey=BHRYCUURXPBYOM-GOSISDBHSA-P
InChI=1S/C22H30ClN3O6/c1-3-32-22(28)20-17(13-31-11-9-25)26-16(12-30-10-8-24)19(21(27)29-2)18(20)14-6-4-5-7-15(14)23/h4-7,18,26H,3,8-13,24-25H2,1-2H3/p+2/t18-/m1/s1
InChI=1/C22H30ClN3O6/c1-3-32-22(28)20-17(13-31-11-9-25)26-16(12-30-10-8-24)19(21(27)29-2)18(20)14-6-4-5-7-15(14)23/h4-7,18,26H,3,8-13,24-25H2,1-2H3/p+2/t18-/m1/s1/fC22H32ClN3O6/h24-25H/q+2
CCOC(=O)C1=C(NC(=C([C@H]1c2ccccc2Cl)C(=O)OC)COCC[NH3+])COCC[NH3+]
C01[X(C22H32Cl1N3O6)]
186
C01
548
[NH3+]CCOCC1=C(C(=O)OC)[C@H](C(=C(N1)COCC[NH3+])C(=O)OCC)c1ccccc1Cl
[NH3]CCOCC1=C(C(=O)OCC)[C@@H](C(=C(N1)COCC[NH3])[C]([O])OC)[C]1[CH][CH][CH][CH][C]1Cl
CCOC(=O)C1=C(COCC[NH3])NC(=C([C]([O])OC)[C@H]1[C]2[CH][CH][CH][CH][C]2Cl)COCC[NH3]
InChIKey=DYDVNHCYWHLKIS-GOSISDBHSA-N
InChI=1S/C22H32ClN3O6/c1-3-32-22(28)20-17(13-31-11-9-25)26-16(12-30-10-8-24)19(21(27)29-2)18(20)14-6-4-5-7-15(14)23/h4-7,18,26H,3,8-13H2,1-2,24-25H3/t18-/m1/s1
InChI=1/C22H32ClN3O6/c1-3-32-22(28)20-17(13-31-11-9-25)26-16(12-30-10-8-24)19(21(27)29-2)18(20)14-6-4-5-7-15(14)23/h4-7,18,26H,3,8-13H2,1-2,24-25H3/t18-/m1/s1
3812.6562617304
-1923.2528481
1-A
14962.9872
124
424
548
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10.93073
2.4557 15.1967 7.4487
17.1013
|XX|YY|ZZ|XY|XZ|YZ|
55.3015 -126.2787 -163.5266 -13.3104 -7.8461 1.6721
|XX|YY|ZZ|XY|XZ|YZ|
133.4694 -48.1107 -85.3587 -13.3104 -7.8461 1.6721
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
320.4801 149.1031 68.8449 -11.0804 317.8152 170.2796 1.0174 18.4818 20.6117 0.0247
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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|
18.1683 20.7457 29.5980 32.2653 38.3612 46.5235 52.5098 60.5530 68.1843 83.1343 89.6768 103.2059 110.4238 114.2308 127.9343 137.8556 151.7026 158.7332 161.5586 167.8159 171.6687 177.8654 183.9128 189.5889 215.5798 248.8942 252.6096 260.4663 266.7700 290.5761 296.5933 307.8036 309.1337 321.1510 332.2441 335.5753 347.9755 356.3666 373.3769 383.8619 388.8529 422.6913 433.6784 453.7995 463.1193 495.3853 518.9332 538.2592 558.2442 582.0837 592.5060 636.1166 656.0614 669.2203 712.8594 754.6860 764.7215 803.6179 823.3393 844.1235 863.0924 875.5942 883.7003 890.1376 897.3070 902.2451 912.6408 916.4702 923.9767 935.6925 956.2177 957.1629 998.5459 1023.5134 1048.7117 1062.9171 1067.5292 1085.6485 1091.4639 1094.8553 1096.0362 1112.4083 1123.3565 1129.3352 1133.0489 1139.1462 1149.1720 1155.5157 1191.1209 1198.7293 1206.9745 1219.3394 1224.9575 1238.7460 1253.0871 1264.3189 1267.2850 1282.5619 1293.2917 1293.3917 1306.9953 1320.7056 1321.4159 1322.6079 1341.0281 1349.2440 1363.9412 1399.8593 1405.4208 1418.0210 1424.8930 1435.5367 1438.4860 1457.6950 1459.5951 1463.2501 1490.6118 1493.4934 1515.3371 1532.5226 1536.1396 1545.1393 1565.9620 1568.4550 1578.0134 1581.4391 1607.0375 1614.1545 1631.9466 1634.4791 1636.0043 1641.5864 1642.6839 1644.6388 1649.1183 1649.7343 1657.3019 1661.4484 1664.9351 1668.4336 1680.0197 1687.7561 1713.8352 1715.4330 1767.1796 1797.2401 1818.9602 1820.8045 1828.1266 1830.9863 1848.9930 1891.1665 1913.8449 2024.2940 3200.0605 3212.3827 3224.0898 3236.2306 3249.0866 3257.2713 3265.3868 3272.5286 3291.2432 3294.5556 3295.1216 3302.6262 3304.3871 3304.5455 3323.2815 3344.9897 3352.3898 3358.3100 3359.8173 3360.4480 3362.2903 3379.2572 3387.5394 3392.2918 3405.8031 3409.2931 3586.8179 3684.6311 3702.3213 3747.3581 3751.3900 3890.1669
5.3640 4.8897 4.4973 3.9991 6.2316 3.7031 4.6972 4.0563 4.2991 4.5182 2.9787 3.1086 4.9661 4.9656 4.1046 2.9456 2.6682 2.8172 2.3489 3.4758 4.0652 3.5055 2.6893 2.7347 4.0356 1.9100 4.6256 2.5670 3.6701 2.8233 3.4311 1.6763 1.9371 1.9958 1.5139 3.2692 3.0540 3.4398 3.0869 2.0511 1.9833 3.9614 4.6535 5.2775 6.7289 3.6262 3.6152 3.8466 3.4655 3.4318 3.1448 4.5532 5.0062 6.2680 6.1462 6.6364 5.8875 6.5696 4.4279 4.3066 1.3426 2.0451 2.0672 1.8051 3.1412 3.1382 3.0020 2.6650 3.8173 2.4030 3.1684 3.0503 1.5257 1.5609 1.5149 2.5282 2.3960 1.8404 1.3892 2.5870 1.9427 3.3591 2.4722 2.7163 1.3381 4.2682 2.9624 3.0822 4.8464 1.5898 3.4685 1.8701 2.2672 2.7495 2.2232 2.8976 3.2416 2.7812 1.5357 1.2687 2.0840 2.2693 1.7968 1.6927 1.5996 1.8401 1.7724 1.6424 1.6369 1.2737 1.6436 1.1834 1.1153 1.9081 1.1685 1.2962 1.4860 2.0582 2.3964 1.2948 1.2921 1.2678 1.3478 1.4058 1.3753 1.4177 2.0024 1.4501 1.3028 1.0469 1.0891 1.0708 1.0512 1.0828 1.0719 2.2758 1.0978 1.3092 1.0829 1.2845 1.0984 1.2861 1.1705 1.1849 5.5354 5.2826 1.1550 2.0008 1.2511 1.0500 1.1482 5.8305 8.6277 12.6925 1.0403 1.0639 1.0689 1.0687 1.0620 1.1042 1.0301 1.1014 1.0743 1.0636 1.0637 1.0840 1.0975 1.1084 1.0979 1.0850 1.1098 1.1132 1.1118 1.1112 1.0879 1.0929 1.1088 1.0950 1.0688 1.0970 1.0477 1.0626 1.0809 1.0943 1.0950 1.0795
0.0010 0.0012 0.0023 0.0025 0.0054 0.0047 0.0076 0.0088 0.0118 0.0184 0.0141 0.0195 0.0357 0.0382 0.0396 0.0330 0.0362 0.0418 0.0361 0.0577 0.0706 0.0653 0.0536 0.0579 0.1105 0.0697 0.1739 0.1026 0.1539 0.1405 0.1778 0.0936 0.1091 0.1213 0.0985 0.2169 0.2179 0.2574 0.2536 0.1781 0.1767 0.4170 0.5157 0.6403 0.8503 0.5243 0.5736 0.6566 0.6363 0.6851 0.6505 1.0855 1.2696 1.6539 1.8402 2.2270 2.0286 2.4997 1.7685 1.8080 0.5893 0.9238 0.9511 0.8427 1.4902 1.5051 1.4732 1.3188 1.9201 1.2396 1.7069 1.6465 0.8963 0.9634 0.9817 1.6829 1.6088 1.2780 0.9750 1.8271 1.3750 2.4491 1.8381 2.0411 1.0121 3.2633 2.3050 2.4247 4.0512 1.3459 2.9770 1.6382 2.0044 2.4858 2.0568 2.7290 3.0673 2.6955 1.5134 1.2504 2.0974 2.3322 1.8485 1.7446 1.6949 1.9736 1.9427 1.8963 1.9049 1.5090 1.9661 1.4368 1.3597 2.3888 1.4667 1.6351 1.9454 2.7049 3.2421 1.7917 1.7964 1.7833 1.9473 2.0376 2.0178 2.0891 3.0468 2.2261 2.0442 1.6478 1.7174 1.7001 1.6712 1.7256 1.7176 3.6493 1.7765 2.1293 1.7687 2.1067 1.8266 2.1585 2.0257 2.0543 10.1850 10.0532 2.2516 3.9083 2.4635 2.0740 2.3129 12.2861 18.6192 30.6440 6.2766 6.4688 6.5463 6.5948 6.6054 6.9024 6.4715 6.9495 6.8567 6.8019 6.8045 6.9665 7.0607 7.1312 7.1441 7.1525 7.3485 7.3969 7.3944 7.3933 7.2462 7.3534 7.4966 7.4245 7.3044 7.5122 7.9414 8.5001 8.7292 9.0535 9.0792 9.6254
5.3811 6.8145 5.6676 4.1351 0.7852 1.8274 8.2943 14.7662 3.4696 1.5598 13.5328 7.2814 3.9279 6.5372 0.6211 1.9071 2.9996 7.1890 5.6066 15.7586 4.6826 8.1405 2.1550 7.4846 16.6096 3.6068 22.2330 4.9662 9.3178 16.3811 2.1011 2.3172 8.4260 17.4994 7.1555 29.1929 6.0731 0.5070 17.3114 55.1556 22.4555 6.4149 4.1172 0.9676 1.9004 8.1930 0.1741 16.5024 5.8140 1.1639 0.6407 1.6543 4.6540 6.6668 3.5865 9.3244 11.8832 11.6506 3.3423 14.5093 60.3298 15.4660 5.5575 11.1044 10.6793 10.8363 20.9780 1.9401 29.2845 13.8339 20.9531 22.4175 1.5035 6.4516 7.9214 6.6297 51.3887 11.3522 4.3169 15.5878 30.9144 18.5511 103.5958 29.8464 0.2014 23.4541 103.4513 20.2335 108.4200 105.6651 14.7418 123.8491 14.6148 57.4918 50.8207 47.3694 211.7147 140.4587 5.2743 3.8268 4.3800 44.4192 15.4384 26.1744 25.5623 406.1240 31.7095 71.9425 293.0960 52.6737 6.5736 25.6806 2.6058 49.9471 9.8985 56.8282 16.6610 261.2240 257.1267 45.2721 26.4402 8.5377 24.5147 41.4080 6.9753 37.3522 20.0598 5.6747 142.6571 16.6365 11.1650 11.7384 11.6164 16.8096 2.7566 29.7774 5.0730 140.0862 3.6208 112.7294 7.7359 93.0836 91.2378 178.9930 3.7284 7.2236 180.2107 233.6059 9.3792 79.3899 58.5056 312.7023 98.1752 307.6555 32.6974 16.4730 52.7295 24.4245 28.4201 35.0860 28.0372 14.9447 1.6677 13.6266 2.5230 17.3104 11.4281 9.1526 17.5368 1.8043 21.0668 3.6428 4.0535 10.2813 5.5086 10.8452 12.4711 8.4825 819.2279 4.3902 186.6577 157.5769 168.6771 98.5486 106.6703 106.1982
0.7583 0.8540 0.5401 0.1261 3.7588 0.7423 1.3349 0.8004 0.6612 0.4815 0.2203 0.4283 1.4579 0.2827 2.2415 1.2766 0.9217 0.3212 0.7485 0.7013 1.1636 0.1925 0.5380 0.2446 0.9930 0.6364 1.6787 1.2231 3.3367 0.6065 1.8094 0.6217 0.8746 0.4439 0.2322 0.3155 0.6576 0.1746 0.4883 0.6038 2.2039 1.6045 0.7528 1.2992 6.8872 0.2431 0.5388 1.3649 1.2405 0.6834 0.1712 2.0621 1.6158 4.8810 1.1767 3.1941 2.3819 7.6933 0.7694 4.3896 1.3474 1.5884 1.7462 4.5943 6.2044 4.0731 5.8523 3.3609 7.8809 4.3821 7.0363 8.5064 3.5453 2.4476 5.5907 7.2482 3.4939 7.5750 0.5912 5.6066 13.9741 5.1187 2.9215 5.9792 0.0802 17.5072 4.6741 5.1564 5.6467 3.4390 14.5162 2.1775 6.0363 3.3144 2.6051 5.1361 4.2167 5.2527 0.7423 4.7217 5.2064 2.0349 3.4932 4.7133 7.6935 9.1828 2.3700 4.4820 12.2644 5.1292 13.8072 3.8709 14.5919 3.8637 10.0824 8.5995 13.0657 19.7455 13.7114 0.4688 0.5838 0.9358 1.6016 3.0114 4.4085 3.4966 0.4182 6.7305 6.6884 14.7606 10.0602 9.1249 16.1291 13.7607 14.1487 1.2908 8.6082 12.8479 1.2067 25.9327 11.9372 19.3901 1.2403 1.1527 7.5203 31.3075 9.6206 47.6511 36.1839 7.4691 8.5134 7.5984 73.3138 16.9002 85.7333 30.0536 110.5201 72.9103 116.5532 50.6421 95.1966 68.4632 58.7021 120.9184 125.4766 110.7489 33.7406 59.6662 32.2208 26.4769 47.9199 64.3089 33.8507 39.9766 31.7518 50.2765 49.5554 111.6701 111.6132 169.8075 59.8762 40.3871 28.0550 35.3751 27.4068 73.3804
0.7446 0.7121 0.5928 0.5907 0.7495 0.7500 0.7462 0.7465 0.6929 0.7472 0.6409 0.6844 0.7440 0.7403 0.6732 0.7405 0.7486 0.4326 0.7499 0.6929 0.5060 0.6143 0.7235 0.5237 0.5854 0.6282 0.1147 0.7209 0.0692 0.4414 0.7446 0.0333 0.5993 0.2871 0.6453 0.5770 0.3078 0.7488 0.5084 0.7483 0.3005 0.3255 0.6252 0.7011 0.2374 0.5942 0.7500 0.7347 0.6256 0.7437 0.5515 0.6316 0.7124 0.5623 0.7485 0.3106 0.4805 0.3817 0.6839 0.2162 0.4195 0.6696 0.2527 0.2610 0.2437 0.2742 0.0864 0.4573 0.1680 0.3704 0.1102 0.2129 0.7429 0.5605 0.2782 0.3610 0.7133 0.5104 0.4865 0.7169 0.2830 0.4147 0.3882 0.3242 0.7163 0.1371 0.7307 0.2057 0.4460 0.7403 0.7056 0.3160 0.1156 0.6338 0.0102 0.7394 0.4861 0.3718 0.6814 0.7491 0.1079 0.7475 0.2885 0.2501 0.5063 0.7337 0.7486 0.6478 0.6966 0.7475 0.4754 0.6548 0.7317 0.6320 0.5242 0.7160 0.6876 0.3606 0.6129 0.4967 0.5281 0.5506 0.7314 0.4628 0.6592 0.6611 0.2709 0.4603 0.5516 0.7454 0.7314 0.7452 0.7369 0.7469 0.7110 0.4927 0.7048 0.6328 0.7475 0.7383 0.7415 0.6874 0.5333 0.4066 0.5171 0.6481 0.1465 0.1696 0.3705 0.6695 0.5706 0.2609 0.1209 0.1512 0.0196 0.2686 0.0937 0.2154 0.1196 0.7190 0.0125 0.6856 0.6830 0.0993 0.1265 0.2245 0.4316 0.7499 0.4105 0.1696 0.7170 0.6913 0.7190 0.7173 0.7475 0.5414 0.7065 0.3243 0.2173 0.1599 0.1007 0.2083 0.4169 0.7283 0.6992 0.1549
0.8536 0.8319 0.7444 0.7427 0.8568 0.8571 0.8547 0.8549 0.8186 0.8553 0.7811 0.8126 0.8532 0.8508 0.8047 0.8509 0.8562 0.6040 0.8571 0.8186 0.6720 0.7611 0.8396 0.6874 0.7385 0.7716 0.2058 0.8378 0.1294 0.6124 0.8536 0.0645 0.7495 0.4461 0.7844 0.7317 0.4707 0.8563 0.6741 0.8560 0.4621 0.4912 0.7694 0.8243 0.3837 0.7454 0.8571 0.8471 0.7697 0.8530 0.7110 0.7742 0.8320 0.7198 0.8561 0.4740 0.6491 0.5525 0.8123 0.3556 0.5910 0.8021 0.4035 0.4140 0.3919 0.4304 0.1591 0.6276 0.2877 0.5405 0.1985 0.3511 0.8525 0.7183 0.4352 0.5305 0.8327 0.6758 0.6546 0.8351 0.4412 0.5862 0.5593 0.4897 0.8347 0.2411 0.8444 0.3411 0.6169 0.8508 0.8274 0.4803 0.2072 0.7759 0.0202 0.8502 0.6542 0.5420 0.8105 0.8565 0.1947 0.8555 0.4479 0.4001 0.6722 0.8464 0.8562 0.7863 0.8212 0.8555 0.6444 0.7914 0.8450 0.7745 0.6878 0.8345 0.8149 0.5300 0.7600 0.6638 0.6912 0.7102 0.8449 0.6328 0.7946 0.7959 0.4263 0.6304 0.7110 0.8541 0.8449 0.8540 0.8485 0.8551 0.8311 0.6601 0.8268 0.7751 0.8555 0.8494 0.8516 0.8148 0.6956 0.5781 0.6817 0.7865 0.2556 0.2900 0.5407 0.8020 0.7266 0.4139 0.2157 0.2626 0.0385 0.4235 0.1713 0.3545 0.2137 0.8365 0.0248 0.8135 0.8117 0.1807 0.2247 0.3666 0.6030 0.8571 0.5820 0.2901 0.8352 0.8175 0.8365 0.8354 0.8555 0.7025 0.8280 0.4898 0.3570 0.2758 0.1830 0.3448 0.5885 0.8428 0.8229 0.2683
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 8 6 8 6 6 7 6 6 6 1 6 6 6 6 6 6 17 6 8 8 6 6 8 6 6 7 1 1 1 6 8 6 6 7 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 15.99491 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 15.99491 15.99491 12.00000 12.00000 15.99491 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 12.00000 15.99491 12.00000 12.00000 14.00307 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
11049.6550 18359.0609 23661.1980
0.99999 -0.00458 -0.00207 0.00458 0.99999 0.00103 0.00207 -0.00104 1.00000
1
0.00784 0.00472 0.00366
0.16333 0.09830 0.07627
26.14 29.85 42.58 46.42 55.19 66.94 75.55 87.12 98.10 119.61 129.02 148.49 158.88 164.35 184.07 198.34 218.27 228.38 232.45 241.45 246.99 255.91 264.61 272.78 310.17 358.10 363.45 374.75 383.82 418.07 426.73 442.86 444.77 462.06 478.03 482.82 500.66 512.73 537.21 552.29 559.47 608.16 623.97 652.92 666.33 712.75 746.63 774.43 803.19 837.49 852.48 915.23 943.93 962.86 1025.65 1085.82 1100.26 1156.23 1184.60 1214.51 1241.80 1259.78 1271.45 1280.71 1291.02 1298.13 1313.09 1318.60 1329.40 1346.25 1375.78 1377.14 1436.68 1472.61 1508.86 1529.30 1535.94 1562.01 1570.37 1575.25 1576.95 1600.51 1616.26 1624.86 1630.20 1638.98 1653.40 1662.53 1713.76 1724.70 1736.57 1754.36 1762.44 1782.28 1802.91 1819.07 1823.34 1845.32 1860.76 1860.90 1880.47 1900.20 1901.22 1902.94 1929.44 1941.26 1962.41 2014.09 2022.09 2040.22 2050.10 2065.42 2069.66 2097.30 2100.03 2105.29 2144.66 2148.80 2180.23 2204.96 2210.16 2223.11 2253.07 2256.66 2270.41 2275.34 2312.17 2322.41 2348.01 2351.65 2353.85 2361.88 2363.46 2366.27 2372.71 2373.60 2384.49 2390.45 2395.47 2400.50 2417.17 2428.30 2465.83 2468.13 2542.58 2585.83 2617.08 2619.73 2630.27 2634.38 2660.29 2720.97 2753.60 2912.51 4604.17 4621.90 4638.75 4656.21 4674.71 4686.49 4698.16 4708.44 4735.36 4740.13 4740.95 4751.74 4754.28 4754.50 4781.46 4812.69 4823.34 4831.86 4834.03 4834.94 4837.59 4862.00 4873.91 4880.75 4900.19 4905.21 5160.63 5301.36 5326.81 5391.61 5397.41 5597.08
0.586292
0.618258
0.619202
0.520091
-1922.666556
-1922.634590
-1922.633646
-1922.732757
3.324199D-04
MUNgauss
RevisionA2.1
retrievium
01-Apr-2021
DUDE CCOC(=O)C1=C(NC(=C([C@H]1c2ccccc2Cl)C(=O)OC)COCC[NH3+])COCC[NH3+] C38735353
RHF
6-31G(d)
(6D,10F)
C1
469.197964
|X|Y|Z|
93.329003 67.287064 41.532428
63.891807
12
|36.858105|
|12.596562|36.858105|
|7.885256|13.133731|73.516695|
|5.234896|8.128813|25.180431|36.858105|
|4.685961|7.385861|15.315682|16.119912|73.516695|
|3.951921|5.118661|14.007822|12.728835|14.463465|36.858105|
|3.567299|4.290301|11.138361|7.620543|9.877475|14.360423|36.858105|
|2.851845|3.281298|7.710334|5.067645|7.408349|8.096301|13.716269|53.358707|
|2.529863|2.922389|6.561345|4.457883|6.967865|6.789921|7.866751|18.887070|36.858105|
|2.631549|3.116166|6.937671|4.983629|8.061366|7.592668|6.804397|11.038349|14.203296|36.858105|
|3.240661|4.029935|9.412818|7.533850|11.647039|12.493116|7.648316|9.181992|7.613381|12.481731|36.858105|
|3.164910|4.042540|8.841170|7.356731|13.572998|9.034639|5.905270|7.069234|5.857856|8.964547|17.701014|0.500000|
|3.268041|3.871780|8.694697|5.944933|9.215040|7.576718|5.521725|6.890649|5.494099|7.516799|12.410195|0.247769|36.858105|
|3.084269|3.436718|7.709947|4.743809|7.126056|6.089234|5.244797|6.991106|5.353848|6.253872|7.532960|0.155748|13.642527|36.858105|
|2.881347|3.067566|6.478523|3.757030|5.861435|4.330273|3.879018|5.183506|3.918657|4.379066|4.989188|0.115997|7.841672|13.801643|36.858105|
|2.836404|3.013943|6.048321|3.502083|5.704258|3.761139|3.264405|4.260258|3.253427|3.740887|4.387361|0.109821|6.784414|7.962580|13.732175|36.858105|
|2.978433|3.293107|6.484788|3.903395|6.606039|4.035608|3.321105|4.228539|3.276995|3.956596|4.939596|0.130999|7.854828|6.922105|7.964566|13.805952|36.858105|
|3.204110|3.763183|7.725817|5.053670|8.607409|5.352662|4.072252|5.063835|3.996222|5.188393|7.378822|0.199356|13.689193|8.009388|6.891940|7.935612|13.708324|36.858105|
|3.082842|3.758776|7.148103|4.858146|9.547682|4.623398|3.524492|4.332093|3.424694|4.413710|6.004223|0.204003|6.936355|4.745549|4.228127|4.795685|7.126436|10.927356|448.794386|
|2.256827|2.628424|5.520420|3.820299|6.620792|4.947378|4.467149|6.975834|7.744341|12.887842|7.428920|0.195845|5.890541|4.962568|3.864816|3.491600|3.765546|4.762782|34.821168|36.858105|
|1.992226|2.266340|4.678220|3.109126|5.373502|3.890454|3.735720|6.063931|6.550886|7.948186|5.152774|0.135234|4.503573|4.167319|3.438479|3.102071|3.228134|3.811887|27.932548|15.713225|73.516695|
|2.287330|2.700254|5.512868|3.866900|7.077087|4.625774|3.920422|5.597681|5.388028|8.252340|7.053847|0.224495|5.860332|4.527611|3.673369|3.533396|4.059866|5.318860|43.559927|14.653265|15.401506|73.516695|
|1.988262|2.297977|4.530073|3.047026|5.665034|3.442598|3.034472|4.338100|3.979379|5.208647|4.640353|0.144454|4.275610|3.555383|3.099581|3.087819|3.520160|4.233693|36.570286|8.084935|12.756148|23.728602|36.858105|
|2.121480|2.382907|5.112152|3.309853|5.374303|4.430590|5.111741|10.707270|12.562533|7.469471|4.826628|0.115099|3.965229|4.034318|3.232977|2.739985|2.712710|3.141949|22.298462|6.330494|11.973746|7.944051|3.636507|36.858105|
|1.984021|2.182855|4.620679|2.905262|4.717342|3.760010|4.168848|7.942916|7.997740|6.029575|4.210931|0.100230|3.830278|4.155848|3.452034|2.873392|2.755439|3.080954|21.209402|5.664902|11.749497|7.273357|3.476388|13.584712|73.516695|
|1.735652|1.885415|3.891703|2.405594|3.980863|2.962591|3.244787|5.739851|5.178051|4.286720|3.244742|0.080675|3.017227|3.232894|2.837389|2.439578|2.340133|2.551069|18.085056|4.351534|9.447766|6.002278|3.058693|8.028842|24.237794|36.858105|
|1.630122|1.757469|3.576862|2.193770|3.665555|2.638269|2.779298|4.643687|4.125457|3.760848|2.965614|0.074715|2.898631|3.140154|2.869459|2.500818|2.372237|2.521211|17.766573|4.054260|9.042224|5.797661|3.079501|5.337654|14.517050|12.564129|36.858105|
|1.647152|1.796863|3.635912|2.268965|3.853771|2.716243|2.758480|4.498111|4.173896|4.118050|3.195211|0.082115|3.127190|3.264064|2.967485|2.651201|2.574810|2.763879|19.723510|4.935140|12.226826|7.021899|3.872104|5.079931|12.192219|7.776283|12.691287|53.358707|
|1.791457|1.978106|4.048074|2.570378|4.356965|3.146446|3.158100|5.218421|5.142453|5.244749|3.840735|0.097657|3.696584|3.793199|3.326165|2.942025|2.893992|3.189246|22.524883|6.704481|18.799286|8.812798|4.659561|6.124481|14.466118|7.519596|9.061486|25.245780|0.500000|
|1.561474|1.707253|3.422730|2.141875|3.683760|2.528277|2.563389|4.129811|3.790249|3.754886|2.944885|0.077435|2.821235|2.867310|2.609443|2.377763|2.349224|2.534131|18.642177|4.589833|11.465021|6.733529|3.859395|4.661595|10.098846|6.757976|9.083137|25.673880|0.325602|0.500000|
|1.600477|1.735290|3.481038|2.154493|3.672726|2.536740|2.535599|4.020059|3.621558|3.691440|2.995156|0.077550|3.039647|3.197263|3.003720|2.725544|2.625968|2.754098|19.562397|4.415296|10.252211|6.620664|3.764014|4.123395|9.476301|5.722062|9.068406|25.688288|0.319788|0.326073|0.500000|
|3.808011|4.371881|10.961311|6.208833|8.385162|7.541155|12.664938|10.704260|5.132881|4.449169|4.854910|0.116132|3.995080|3.955197|3.197560|2.758123|2.766470|3.220035|23.167067|3.321086|5.194752|5.353232|2.461214|3.993907|6.004825|2.786270|2.397496|3.171158|0.071869|0.060846|0.059959|36.858105|
|3.703334|3.911953|9.402167|4.848439|6.716078|5.709247|8.154626|8.904783|4.486526|3.868687|4.139763|0.097715|3.753940|4.019955|3.361248|2.826933|2.726579|3.049669|21.170619|2.979676|4.781556|4.777079|2.239526|3.674411|5.876121|2.752124|2.396550|3.100193|0.069296|0.058800|0.059134|13.475088|73.516695|
|3.677361|3.638342|8.013787|3.924735|5.711605|4.176791|5.228438|6.088195|3.393761|3.019257|3.221991|0.079359|3.012112|3.200154|2.826698|2.452616|2.362692|2.571604|18.314795|2.448108|3.998420|4.008181|1.929831|2.946566|4.816993|2.348419|2.077673|2.679378|0.058892|0.051288|0.051554|7.939827|24.279188|36.858105|
|4.805379|4.359451|9.189549|4.074206|5.939756|3.954467|4.459227|4.983068|2.934262|2.747641|3.067123|0.077119|2.959061|3.092989|2.806687|2.501878|2.428191|2.609383|18.749921|2.267663|3.669967|3.813262|1.848978|2.522039|4.178197|2.051280|1.860115|2.441125|0.053639|0.046837|0.047548|6.070603|14.110770|12.452067|36.858105|
|5.626290|4.929537|10.859216|4.544028|6.423352|4.388529|4.656794|5.133384|3.081883|2.968124|3.436612|0.084871|3.496665|3.751912|3.450426|3.042482|2.902599|3.078371|21.288003|2.433441|3.895698|4.114865|1.980175|2.585173|4.366905|2.113759|1.947461|2.576841|0.056958|0.048956|0.050616|5.533672|12.801526|7.727435|12.653726|53.358707|
|6.453314|5.016554|9.947956|4.115250|6.036229|3.801769|3.852144|4.342298|2.704447|2.660280|3.096718|0.078239|3.221718|3.411051|3.253161|2.967508|2.842774|2.948281|20.680251|2.233781|3.587499|3.837915|1.870514|2.299508|3.918915|1.920679|1.793344|2.389472|0.052568|0.045552|0.047293|4.380986|9.285219|5.682313|9.077509|25.687095|0.500000|
|6.360154|6.088765|15.484788|5.945632|7.879083|5.605096|5.710146|5.869526|3.487294|3.421484|4.145917|0.100941|4.187458|4.382675|3.866627|3.390681|3.298605|3.605751|24.625085|2.737487|4.295858|4.646259|2.195892|2.820470|4.700648|2.236335|2.054354|2.749918|0.061502|0.052157|0.053879|6.484407|13.673109|6.866083|9.120060|25.512627|0.324075|0.500000|
|4.463370|4.053428|8.882827|4.026931|5.772888|4.140283|4.485581|5.212062|3.142238|2.985904|3.370979|0.081860|3.520603|3.977394|3.728649|3.188218|2.940375|3.061143|20.612497|2.453747|3.969006|4.095034|1.975527|2.664921|4.596691|2.221313|2.054227|2.687919|0.059187|0.050665|0.052911|5.081844|12.694123|7.339083|9.063268|25.670493|0.323974|0.323828|0.500000|
|17.540531|8.826500|12.639941|4.885358|7.600467|3.890761|3.498151|3.869952|2.540120|2.654039|3.278592|0.087353|3.470388|3.358070|3.221727|3.192078|3.293009|3.438186|25.499929|2.280036|3.585760|4.095773|2.003912|2.128777|3.595127|1.764338|1.671422|2.296264|0.050928|0.044134|0.045796|3.626977|6.544321|3.610818|4.692562|8.330034|0.208687|0.191031|0.138241|0.500000|
|17.534488|8.788296|12.419985|4.740910|7.390680|3.765368|3.583351|3.905178|2.492415|2.526942|3.024373|0.080934|2.987362|2.886872|2.683539|2.581728|2.652658|2.849457|21.763546|2.155297|3.415539|3.823350|1.872995|2.111376|3.497980|1.728444|1.610356|2.191290|0.048424|0.042440|0.043264|4.069506|7.181433|4.237726|6.006481|8.844269|0.209953|0.189754|0.135568|0.297178|0.500000|
|17.585825|8.950133|10.110577|4.283078|7.283581|3.316619|3.005022|3.369355|2.240358|2.341286|2.831993|0.078434|2.862179|2.687443|2.555315|2.570592|2.723402|2.884262|23.030672|2.054414|3.248999|3.741961|1.860247|1.911029|3.190754|1.588287|1.501574|2.073149|0.045779|0.040320|0.041267|3.173630|5.463829|3.090827|3.903078|5.914578|0.138149|0.130112|0.100566|0.302870|0.303591|0.500000|
|8.862131|17.680172|16.467457|7.538811|13.921026|4.846295|3.891090|4.184934|2.839011|3.124940|4.127079|0.119199|4.093442|3.504038|3.167853|3.226902|3.669746|4.220273|35.578421|2.694708|4.100193|5.052937|2.431070|2.318301|3.806849|1.852532|1.746927|2.462172|0.055457|0.047778|0.048835|3.736639|5.997728|3.094528|3.569662|5.578774|0.116843|0.137558|0.098309|0.211436|0.172870|0.214808|0.500000|
|8.821198|17.651280|16.424940|7.201811|12.978107|4.684954|4.063597|4.274894|2.800236|2.953391|3.698179|0.105516|3.397030|3.009748|2.675935|2.620927|2.861578|3.282096|27.313854|2.516680|3.880380|4.603780|2.222280|2.314425|3.720240|1.823107|1.688117|2.348934|0.052629|0.045923|0.046081|4.276042|6.541442|3.486911|4.079610|5.772408|0.117742|0.138718|0.098108|0.172790|0.211445|0.211813|0.302645|0.500000|
|2.651053|2.961146|6.748392|4.190061|6.262443|5.893255|9.279735|26.094412|9.308535|5.884034|4.994554|0.113639|4.078964|4.298986|3.381301|2.795373|2.727049|3.151140|21.941848|4.230348|6.937521|6.141141|2.796247|7.556724|10.255904|4.347885|3.410031|4.316202|0.099227|0.081262|0.078404|7.581075|12.311039|4.804335|3.705056|4.997471|0.085807|0.112047|0.105136|0.073316|0.075498|0.064347|0.076321|0.079530|0.500000|
|2.962861|3.270883|7.495820|4.573781|6.721889|6.315060|6.121434|8.839689|6.516133|6.739187|7.075678|0.142143|8.926986|17.712891|8.973673|5.664797|4.977170|5.678860|31.355267|4.982733|7.658884|7.544088|3.336382|4.783073|8.853928|3.703597|3.477427|4.733026|0.112309|0.083957|0.092373|4.495812|8.373583|3.593608|3.318920|5.379254|0.096531|0.126661|0.119258|0.088289|0.079160|0.071319|0.089661|0.080991|0.150242|0.500000|
|2.663787|2.756739|5.756586|3.253167|5.079331|3.733327|3.534350|4.848816|3.599176|3.803336|4.086098|0.096220|5.605809|8.929972|17.718124|8.899283|5.655630|4.961942|27.403655|3.391133|5.572830|5.612178|2.731720|3.093470|6.041132|2.843254|2.905476|3.965785|0.088585|0.070705|0.082386|3.021428|5.849960|2.814087|2.767660|4.613908|0.088748|0.101856|0.105148|0.082834|0.070226|0.065927|0.077629|0.067514|0.090887|0.216579|0.500000|
|2.602462|2.689542|5.241349|2.968973|4.901900|3.121396|2.786076|3.666047|2.778522|3.107765|3.517072|0.090081|4.906880|5.651493|8.884658|17.730203|8.950699|5.648402|31.854416|2.964012|4.816046|5.336568|2.717823|2.415192|4.545019|2.225444|2.311683|3.310091|0.073397|0.060914|0.070286|2.429080|4.477834|2.238824|2.300206|3.777446|0.076483|0.083697|0.081230|0.081718|0.066168|0.066568|0.079708|0.065532|0.068252|0.124359|0.213732|0.500000|
|2.807197|3.067888|5.772383|3.431334|6.015593|3.412058|2.852181|3.633496|2.807329|3.336053|4.043759|0.112404|5.623522|4.980283|5.653031|8.918953|17.751631|8.940472|55.261371|3.275989|5.091493|6.438399|3.293232|2.383916|4.291116|2.095907|2.138554|3.171441|0.071730|0.059841|0.066475|2.441350|4.261106|2.121507|2.201761|3.530335|0.071748|0.080610|0.072313|0.085766|0.069024|0.073049|0.096689|0.074858|0.066041|0.107982|0.124123|0.215203|0.500000|
|1.855157|2.134095|4.190086|2.799343|5.208274|3.159838|2.871611|4.172506|3.830875|4.733355|4.046062|0.124082|3.601266|3.095627|2.708822|2.658907|2.953767|3.477354|29.862239|7.145852|12.701004|16.416226|17.657167|3.677128|6.134955|3.123663|3.105289|5.339879|0.128855|0.113524|0.103421|2.366215|3.807812|1.857284|1.764452|2.533396|0.048736|0.056903|0.051526|0.051533|0.049009|0.048368|0.061976|0.058083|0.075888|0.083114|0.067732|0.065959|0.077213|0.500000|
|1.892853|2.150072|4.234461|2.779639|5.057414|3.150461|2.822367|4.086932|3.731678|4.727690|4.186477|0.123245|4.143042|3.598748|3.231887|3.238454|3.616415|4.151278|33.691584|7.127932|12.645951|16.413698|17.647388|3.499550|6.265339|3.142354|3.304249|5.875414|0.143583|0.117711|0.121310|2.310366|3.819766|1.859032|1.781250|2.614634|0.050538|0.058748|0.053775|0.053557|0.049599|0.049225|0.063067|0.057236|0.074082|0.093229|0.079675|0.079907|0.094105|0.298870|0.500000|
|2.016161|2.342582|4.521941|3.036949|5.811204|3.284977|2.840379|3.924571|3.445568|4.428703|4.320661|0.140918|4.065566|3.312132|2.944719|3.030279|3.570669|4.286868|40.905252|5.955370|9.178451|16.923444|17.702783|3.099328|5.242991|2.619547|2.631713|4.343579|0.102986|0.088297|0.087433|2.342026|3.780977|1.851947|1.800514|2.630245|0.051173|0.059592|0.053129|0.056292|0.052288|0.052855|0.069947|0.063067|0.070553|0.084716|0.071676|0.074593|0.095659|0.298465|0.298866|0.500000|
|1.990964|2.250325|4.725392|3.094499|5.193875|3.983220|4.356253|8.087767|8.906996|6.828411|4.465706|0.112729|3.628270|3.535715|2.897760|2.536787|2.564767|2.980459|21.978620|6.786404|13.899417|8.511550|3.998959|17.634265|16.528549|7.281257|5.123409|7.175548|0.177717|0.143360|0.116555|3.491128|5.593624|2.597522|2.270437|3.149683|0.057962|0.070042|0.065455|0.055121|0.054772|0.050342|0.061401|0.061377|0.155576|0.110480|0.076284|0.062530|0.063551|0.117393|0.104793|0.092876|0.500000|
|2.087961|2.320863|4.964696|3.141301|5.066355|4.099693|5.020917|10.558527|8.918207|5.629843|4.120343|0.099792|3.431205|3.533471|2.900868|2.470799|2.430300|2.772258|19.914491|4.725750|8.703703|6.458508|3.045669|17.547453|16.564015|7.099870|4.642667|5.677152|0.130167|0.108941|0.096671|4.210403|6.931485|3.151169|2.617752|3.555493|0.064079|0.078048|0.074809|0.057821|0.058552|0.052224|0.061809|0.063181|0.247202|0.116733|0.078433|0.061256|0.059889|0.086142|0.081275|0.074168|0.301920|0.500000|
|1.668724|1.824016|3.732097|2.326857|3.908485|2.830152|3.078365|5.350679|4.851833|4.093537|3.094117|0.078842|2.803571|2.900481|2.542901|2.235437|2.186979|2.405233|17.536689|4.302240|9.555454|6.003375|3.116070|7.698281|16.453725|17.526541|8.851366|9.657595|0.191286|0.199109|0.144296|2.664818|4.568416|2.213552|1.942211|2.693331|0.050156|0.058241|0.057048|0.046727|0.046167|0.042638|0.049851|0.049483|0.111937|0.090200|0.069782|0.056748|0.054977|0.091243|0.087448|0.073852|0.231772|0.194211|0.500000|
|1.691157|1.815861|3.738725|2.270186|3.731437|2.761699|3.089705|5.415202|4.508479|3.678082|2.915603|0.072464|2.736474|2.976805|2.654601|2.276764|2.161429|2.328130|16.508101|3.580648|7.330583|5.125541|2.619511|6.515832|16.459436|17.569011|8.915584|7.639260|0.148109|0.140424|0.126579|2.745995|4.931054|2.398905|2.068816|2.871195|0.053116|0.061198|0.062011|0.047759|0.047181|0.042984|0.049165|0.048842|0.119379|0.095566|0.075251|0.058260|0.053991|0.073957|0.074340|0.063722|0.158082|0.185510|0.301255|0.500000|
|1.494328|1.600201|3.217048|1.956084|3.293652|2.303383|2.423595|3.954945|3.392292|3.124080|2.545644|0.065213|2.492036|2.672520|2.491473|2.213404|2.106436|2.214608|15.885903|3.367345|7.329268|5.006276|2.729482|4.283798|10.272570|8.761855|17.638381|12.300425|0.179013|0.226053|0.209521|2.140471|3.812742|1.893554|1.702850|2.407315|0.045528|0.051402|0.051696|0.042467|0.041115|0.038473|0.044173|0.042903|0.081660|0.080972|0.070475|0.057645|0.053471|0.077453|0.081171|0.065804|0.117844|0.108994|0.209302|0.212439|0.500000|
|1.676295|1.792666|3.659778|2.219249|3.670927|2.668863|2.806157|4.643229|4.015581|3.689801|2.990687|0.074275|3.026406|3.405953|3.178391|2.718298|2.513234|2.624126|18.032803|3.847783|8.139798|5.580192|2.928050|4.842700|13.293533|8.882025|17.651925|12.406821|0.209299|0.180437|0.228705|2.424245|4.400355|2.144241|1.925403|2.777772|0.052210|0.059599|0.060492|0.048162|0.045960|0.042769|0.049494|0.047416|0.094643|0.105682|0.091571|0.070114|0.062465|0.079885|0.088094|0.070437|0.122560|0.118534|0.173760|0.211383|0.299819|0.500000|
|3.226919|3.648547|8.372346|4.901566|7.201608|5.805668|8.896217|9.925285|4.922585|4.103332|4.175671|0.103143|3.411487|3.369223|2.780861|2.427428|2.438153|2.810706|20.730414|3.161710|5.058414|5.053760|2.359712|4.089187|5.979336|2.831821|2.388453|3.130132|0.070380|0.060711|0.058641|17.555023|16.515694|6.909721|5.063330|5.959441|0.100472|0.133571|0.114382|0.084731|0.096239|0.077175|0.088470|0.102758|0.218787|0.106184|0.073840|0.060119|0.060545|0.064171|0.061348|0.062064|0.100409|0.125754|0.076458|0.078341|0.059706|0.066140|0.500000|
|4.570283|5.424894|13.854530|7.194109|9.581763|7.102693|8.900830|7.781257|4.225788|3.929798|4.536991|0.113820|3.793816|3.629448|3.006256|2.673338|2.732080|3.179086|23.581492|3.038303|4.722737|5.076504|2.358647|3.355388|5.137744|2.434849|2.140438|2.871578|0.064802|0.055505|0.054842|17.651551|16.370500|7.251086|6.654390|7.993141|0.132396|0.196688|0.138394|0.115387|0.138728|0.103596|0.121637|0.151938|0.148777|0.109018|0.078115|0.065736|0.067837|0.062793|0.061150|0.063458|0.084306|0.096266|0.065323|0.066336|0.053582|0.060052|0.301988|0.500000|
|3.194261|3.102207|6.633799|3.322043|4.941309|3.598000|4.408144|5.530543|3.174100|2.803572|2.920604|0.071788|2.803136|3.065558|2.772704|2.386418|2.254827|2.407305|16.967747|2.312471|3.838273|3.761986|1.830478|2.842795|4.776873|2.357999|2.096248|2.662999|0.057957|0.050765|0.051392|5.855431|16.993159|17.608275|8.841302|9.050295|0.143033|0.156890|0.200979|0.089450|0.100200|0.076160|0.075351|0.081956|0.124387|0.096586|0.078629|0.061207|0.056322|0.048995|0.049486|0.048596|0.069195|0.084923|0.061108|0.067949|0.053298|0.060652|0.149746|0.144886|0.500000|
|3.356061|3.370952|7.155402|3.617077|5.428338|3.791891|4.735297|5.640323|3.191583|2.824604|2.961385|0.074463|2.704522|2.804563|2.480841|2.188933|2.137772|2.337716|17.078316|2.322529|3.818518|3.814112|1.850738|2.836954|4.561333|2.258762|1.982542|2.557636|0.055989|0.049445|0.049000|7.365125|16.355177|17.570114|8.866101|7.654660|0.126184|0.145465|0.145056|0.088978|0.107944|0.080287|0.079845|0.093217|0.125867|0.086551|0.068234|0.055768|0.053883|0.049982|0.049242|0.049400|0.070496|0.085769|0.060001|0.064314|0.050579|0.056149|0.208069|0.194169|0.301887|0.500000|
|4.250380|3.699060|7.299829|3.337807|5.047831|3.236589|3.576897|4.190569|2.543840|2.390706|2.625059|0.066816|2.574485|2.709557|2.528349|2.281916|2.198873|2.317171|16.778277|2.019123|3.308619|3.409680|1.678100|2.244245|3.772091|1.883620|1.723146|2.252196|0.049028|0.043323|0.044081|4.578806|10.237120|8.762491|17.636402|12.297378|0.225442|0.179632|0.210260|0.116896|0.147694|0.100282|0.086460|0.097258|0.087565|0.080083|0.070279|0.059268|0.056036|0.044626|0.045164|0.045499|0.056547|0.064849|0.049587|0.053142|0.044194|0.049640|0.113022|0.135737|0.220666|0.201544|0.500000|
|5.631871|5.130310|10.415153|4.454280|6.553010|4.059411|4.438967|4.803717|2.861071|2.723415|3.091953|0.079416|2.918898|2.941404|2.647371|2.408724|2.394426|2.607976|19.260743|2.255701|3.621257|3.843849|1.863522|2.442641|3.986151|1.961094|1.778358|2.360644|0.052038|0.045602|0.045945|6.125036|11.844832|8.695905|17.658972|12.457216|0.215441|0.228786|0.180285|0.141003|0.211590|0.125223|0.111304|0.138276|0.097277|0.085995|0.071166|0.061325|0.060822|0.049479|0.049418|0.050794|0.061969|0.070099|0.052154|0.054477|0.045305|0.050683|0.143113|0.212921|0.173121|0.217306|0.301159|0.500000|
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