Version2.1
2020-12-18T00:23:23Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
01-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc(cc1)C[C@@H](c2ccccc2)NC(=O)C[NH+]3CCN(CC3)c4ccccc4[N+](=O)[O-] C24104626
RHF
6-31G(d)
(6D,7F)
c1ccc(cc1)C[C@@H](c2ccccc2)NC(=O)C[NH+]3CCN(CC3)c4ccccc4[N+](=O)[O-]
C01[X(C26H29N4O3)]
180
C1
553
O=C(N[C@H](c1ccccc1)Cc1ccccc1)C[NH+]1CCN(CC1)c1ccccc1[N+](=O)[O-]
O=C(N[C@H](c1ccccc1)Cc1ccccc1)C[NH+]1CCN(CC1)c1ccccc1[N+](=O)[O-]
[O-][N+](=O)c1ccccc1N2CC[NH+](CC2)CC(=O)N[C@@H](Cc3ccccc3)c4ccccc4
InChIKey=BRBRQYZCQGFHJC-QHCPKHFHSA-O
InChI=1S/C26H28N4O3/c31-26(27-23(22-11-5-2-6-12-22)19-21-9-3-1-4-10-21)20-28-15-17-29(18-16-28)24-13-7-8-14-25(24)30(32)33/h1-14,23H,15-20H2,(H,27,31)/p+1/t23-/m0/s1
InChI=1/C26H28N4O3/c31-26(27-23(22-11-5-2-6-12-22)19-21-9-3-1-4-10-21)20-28-15-17-29(18-16-28)24-13-7-8-14-25(24)30(32)33/h1-14,23H,15-20H2,(H,27,31)/p+1/t23-/m0/s1/fC26H29N4O3/h27-28H/q+1
c1ccc(cc1)C[C@@H](c2ccccc2)NC(=O)C[NH+]3CCN(CC3)c4ccccc4[N+](=O)[O-]
C01[X(C26H29N4O3)]
180
C01
553
O=C(N[C@H](c1ccccc1)Cc1ccccc1)C[NH+]1CCN(CC1)c1ccccc1[N+](=O)[O-]
O=[C]([NH][C@H]([C]1[CH][CH][CH][CH][CH]1)C[C]1[CH][CH][CH][CH][CH]1)C[NH]1CC[N@](CC1)[C]1[CH][CH][CH][CH][C]1[N]([O])[O]
[O]N([O])[C]1[CH][CH][CH][CH][C]1N2CC[NH](CC2)CC(=O)N[C@@H](C[C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4
InChIKey=CBINKISIQFFSMX-QHCPKHFHSA-N
InChI=1S/C26H29N4O3/c31-26(27-23(22-11-5-2-6-12-22)19-21-9-3-1-4-10-21)20-28-15-17-29(18-16-28)24-13-7-8-14-25(24)30(32)33/h1-14,23,28H,15-20H2,(H,27,31)/t23-/m0/s1
InChI=1/C26H29N4O3/c31-26(27-23(22-11-5-2-6-12-22)19-21-9-3-1-4-10-21)20-28-15-17-29(18-16-28)24-13-7-8-14-25(24)30(32)33/h1-14,23,28H,15-20H2,(H,27,31)/t23-/m0/s1/f/h27H
3208.6215531244
-1443.5458568
1-A
22100.4601
118
435
553
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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10.54024
-3.9448 -5.0506 1.6707
6.6227
|XX|YY|ZZ|XY|XZ|YZ|
-112.4786 -170.7448 -174.6333 20.3907 19.3104 -5.8434
|XX|YY|ZZ|XY|XZ|YZ|
40.1403 -18.1259 -22.0144 20.3907 19.3104 -5.8434
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-421.4322 -11.3286 17.1216 20.5726 -195.6906 -108.3633 34.4573 -8.5285 -7.6966 8.5615
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
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5.4774 13.3736 22.8730 29.9817 32.2168 37.1218 47.3350 53.1300 56.2317 78.7401 82.6360 90.2093 110.2509 134.9000 145.6509 163.3997 175.0985 224.5227 244.5611 251.2486 267.3111 269.1855 288.7783 328.5772 339.5451 358.5867 378.8172 389.5572 418.6927 426.8491 447.6542 453.6584 456.8808 480.5758 491.2458 506.0091 514.4466 526.0115 545.6615 590.0210 601.0685 604.9726 635.4249 641.0753 658.1471 679.7453 681.0112 700.6552 703.1138 738.1887 774.2470 780.6942 783.8645 803.9584 827.8260 834.7904 850.4168 863.9027 875.0762 888.5836 903.6665 922.3117 935.3160 955.7055 960.1231 963.3865 967.2286 995.6538 1014.6383 1023.6576 1028.8546 1041.3935 1042.3566 1085.1724 1088.1199 1090.1432 1096.2629 1101.7490 1102.6321 1105.7800 1124.6718 1127.9176 1130.2118 1134.2583 1135.3893 1138.6575 1141.5421 1147.9694 1150.2319 1165.8212 1179.2257 1185.1354 1186.8483 1201.2961 1208.3876 1212.6399 1229.8092 1234.0117 1261.8319 1275.2380 1299.1653 1304.7508 1305.1236 1310.8796 1318.6680 1321.3828 1329.8645 1336.4377 1340.6026 1349.9096 1369.4566 1384.5035 1402.9386 1414.5559 1428.4703 1431.6164 1461.8793 1474.0123 1480.5596 1487.5392 1500.5215 1512.5202 1521.4736 1537.3475 1545.0071 1559.8784 1588.2414 1592.0781 1613.7740 1620.1001 1624.8155 1625.2569 1626.0260 1633.2406 1633.8121 1642.3174 1648.3388 1654.2373 1661.0048 1671.0937 1671.3995 1672.5844 1732.1243 1777.6236 1783.7192 1788.0130 1796.5678 1810.1560 1811.9050 1858.0648 1930.9709 3149.6052 3156.6575 3226.6950 3268.6831 3268.8802 3275.2278 3290.6713 3292.4873 3302.9010 3333.4481 3338.6539 3340.4852 3348.2061 3351.5982 3352.3493 3359.9135 3360.4929 3369.3670 3371.9449 3378.0335 3379.5018 3382.5869 3393.1339 3393.6612 3395.5629 3406.3902 3424.7059 3588.0246 3863.4098
5.8222 6.5755 5.2151 4.2012 4.5767 4.9486 5.0970 5.8607 4.6162 6.5825 5.4286 4.2740 4.2282 5.1586 4.7139 4.7553 4.6604 4.6962 5.7929 4.8299 3.9282 2.8338 4.2973 2.8127 4.0445 3.4346 2.1187 2.6300 3.7557 4.3062 4.1336 2.8552 2.9099 1.4574 3.1121 3.2463 3.5239 2.9357 4.0469 3.1526 4.1361 3.3778 4.5251 3.9093 2.8069 6.2678 6.3396 4.4145 3.9893 4.2797 4.1711 1.9660 2.1279 4.1449 3.6957 1.5822 2.1714 1.7117 2.6987 2.5991 2.9348 1.8735 2.8607 1.2568 1.4645 6.5400 1.8497 1.7424 2.1790 3.3014 2.7738 1.5511 1.4225 2.3744 5.7855 5.8335 2.1628 1.4398 1.3903 1.3690 2.6596 2.5040 2.2072 1.3882 1.3664 2.0397 1.3894 1.7546 1.9723 3.4753 2.7885 1.8191 1.8813 2.8970 2.9859 2.5668 2.3855 1.9309 2.0670 2.2892 1.3718 1.2045 1.1752 1.1076 2.3565 2.0178 2.0535 1.5540 1.6626 1.6469 1.6129 1.6372 1.4929 1.5051 1.3652 1.3801 1.3174 1.2968 1.3399 1.3390 1.5022 1.2644 1.3473 1.3661 1.3801 1.3778 1.4426 1.4793 2.1991 1.9969 1.2166 1.6917 1.2179 1.1063 1.1346 1.1211 1.1086 1.4535 2.7636 2.1886 2.9749 2.1756 2.1406 6.0697 5.1513 5.1628 6.0382 5.2409 5.2454 12.0078 8.6436 1.0744 1.0746 1.0643 1.0612 1.1008 1.0612 1.0599 1.0891 1.0920 1.1090 1.1119 1.0899 1.0889 1.0894 1.0914 1.0893 1.1134 1.0907 1.0915 1.0899 1.0951 1.0953 1.0931 1.0988 1.0989 1.0963 1.0963 1.0773 1.0793
0.0001 0.0007 0.0016 0.0022 0.0028 0.0040 0.0067 0.0097 0.0086 0.0240 0.0218 0.0205 0.0303 0.0553 0.0589 0.0748 0.0842 0.1395 0.2041 0.1796 0.1654 0.1210 0.2111 0.1789 0.2747 0.2602 0.1791 0.2352 0.3879 0.4623 0.4880 0.3462 0.3579 0.1983 0.4425 0.4897 0.5495 0.4786 0.7099 0.6466 0.8804 0.7284 1.0765 0.9466 0.7164 1.7063 1.7323 1.2769 1.1620 1.3740 1.4732 0.7060 0.7703 1.5785 1.4922 0.6496 0.9252 0.7527 1.2176 1.2091 1.4120 0.9390 1.4745 0.6763 0.7954 3.5763 1.0196 1.0177 1.3217 2.0382 1.7300 0.9911 0.9106 1.6474 4.0359 4.0845 1.5314 1.0297 0.9959 0.9863 1.9820 1.8769 1.6612 1.0523 1.0378 1.5582 1.0667 1.3623 1.5374 2.7830 2.2846 1.5054 1.5613 2.4632 2.5688 2.2239 2.1257 1.7324 1.9390 2.1934 1.3641 1.2081 1.1794 1.1214 2.4143 2.0759 2.1397 1.6353 1.7605 1.7682 1.7822 1.8490 1.7312 1.7744 1.6413 1.6665 1.6587 1.6601 1.7305 1.7457 1.9927 1.7042 1.8376 1.9022 1.9410 1.9752 2.1440 2.2092 3.3743 3.0880 1.8924 2.6328 1.8973 1.7388 1.7844 1.7816 1.7748 2.3435 4.4923 3.6009 4.8965 3.5860 3.7839 11.3004 9.6565 9.7246 11.4827 10.1178 10.1461 24.4250 18.9888 6.2798 6.3090 6.5289 6.6805 6.9304 6.7071 6.7620 6.9559 7.0188 7.2602 7.3020 7.1657 7.1922 7.2103 7.2269 7.2450 7.4083 7.2957 7.3121 7.3274 7.3688 7.3838 7.4147 7.4558 7.4652 7.4948 7.5755 8.1715 9.4917
0.3776 1.2219 2.3544 0.4752 0.5781 0.7801 2.9565 1.8080 1.4551 11.6900 3.0228 1.2636 8.8045 2.2243 2.1020 0.9683 3.4300 8.0954 7.0876 3.1699 0.0253 0.3649 4.6518 0.7231 24.8734 14.8213 1.2529 3.8317 27.9866 1.6363 1.5401 2.0839 0.4174 107.2004 7.9477 9.6709 4.8139 3.9280 2.3634 36.4294 23.3686 17.5409 1.9990 4.9215 0.5811 0.1360 0.3064 3.0044 5.9466 19.2000 10.3772 15.5775 49.4241 19.0556 5.1197 13.4137 54.4753 46.4841 13.7736 9.6184 8.4702 2.2110 1.7637 0.1107 2.0508 37.1473 1.1567 2.8168 3.2589 66.1046 2.6945 7.0739 1.1606 18.5555 2.1486 1.6630 38.8445 2.7216 0.5930 0.1359 21.0817 1.2075 1.5216 0.3159 0.0806 9.4844 0.3429 4.0342 0.6728 46.8006 15.7870 3.5813 1.0763 1.7966 12.8061 1.2386 32.6215 3.2619 1.3925 1.8707 1.5380 0.3851 1.0183 16.8168 0.2804 8.9623 3.0634 7.2916 2.5364 46.8687 3.9220 2.0850 65.4914 77.2893 8.8221 29.6389 54.8043 15.9575 3.1477 75.6502 2.2220 5.7782 23.2875 3.0190 2.6904 45.2151 166.0813 32.8921 23.1525 7.5832 37.8468 12.5169 84.1188 11.2344 5.4783 24.0265 26.2340 94.4296 132.3481 11.0349 40.1276 11.3125 440.5232 19.8735 3.1500 4.0842 67.3054 5.5943 1.0513 586.6845 310.5107 13.5541 61.6871 19.5042 2.1805 4.8724 7.4255 2.9578 9.6752 6.1111 0.1332 6.4992 13.9986 15.4101 10.4073 0.4111 6.6415 2.5928 1.9008 4.8250 5.1819 26.3108 29.8722 5.5127 18.6416 17.0962 5.4031 1.2086 131.3223 58.9837
3.7056 1.0787 4.9720 5.8687 1.9617 2.4927 5.3065 1.1828 0.6446 3.1905 2.7633 0.9976 2.6465 7.3964 0.8126 2.5255 1.3948 0.9355 1.7179 0.7999 7.9765 1.6561 2.4957 0.9348 2.5878 0.3778 0.1178 0.9111 2.9663 1.4563 1.4469 0.1544 0.0626 3.3732 0.4645 2.1243 1.3806 1.7686 1.2960 1.1175 0.1526 0.7346 1.4436 2.2333 2.4996 9.7755 0.2209 2.4390 3.8470 5.3197 1.5481 1.1997 0.5962 2.1436 10.8436 6.8754 0.3247 1.1169 0.5311 2.2003 0.2802 3.3142 16.3240 2.4653 4.0945 10.5794 4.9061 2.0565 2.2157 3.7742 3.2639 2.5413 0.6396 1.2938 12.0954 38.2716 2.2925 1.1685 0.7962 0.1692 9.3095 28.1114 4.9995 1.7066 0.1152 9.0393 0.2257 3.9664 4.6646 9.6621 2.7627 0.6215 0.4087 5.4335 6.1456 1.9155 8.1216 7.6306 1.3015 6.5622 1.7835 0.2046 7.2871 6.8872 8.7132 5.8000 9.6707 3.4851 1.5360 4.7835 13.5268 10.4676 1.2720 1.9723 3.6877 5.5574 1.3805 7.8781 6.3738 9.1067 19.7285 3.0403 15.1184 4.2805 0.5714 2.7465 5.3510 6.0011 4.4040 2.2105 14.2153 1.5156 14.6444 6.7736 7.8940 3.5112 7.1457 16.7495 20.6302 0.7722 13.1410 0.5245 2.4067 13.6057 9.0671 6.7206 41.3590 25.5813 40.9735 6.0049 7.1624 13.8675 86.9111 61.9546 3.8331 53.2037 91.4827 78.2778 17.2407 77.1361 16.4339 45.0337 44.8508 36.9990 36.3083 55.0737 35.8242 39.1257 89.6643 99.3825 41.5094 54.8019 54.5407 71.6849 221.1335 296.0531 161.1953 126.0607 30.9544 32.7510
0.7484 0.7473 0.7488 0.7459 0.7497 0.7496 0.7107 0.7169 0.6411 0.6740 0.7358 0.7156 0.7497 0.7386 0.6495 0.6929 0.2651 0.7170 0.3310 0.2542 0.6077 0.5424 0.2865 0.2802 0.6552 0.6034 0.4348 0.6702 0.5409 0.2590 0.5162 0.3696 0.5041 0.2129 0.5230 0.0922 0.4369 0.7498 0.5598 0.3842 0.7114 0.6835 0.7140 0.3370 0.5136 0.7491 0.7187 0.4641 0.7374 0.1424 0.7414 0.5224 0.7056 0.0850 0.0594 0.1356 0.6028 0.3717 0.7001 0.5216 0.5961 0.5434 0.0185 0.6693 0.6113 0.0894 0.6421 0.7495 0.5484 0.4651 0.1648 0.3541 0.2421 0.4757 0.0834 0.1064 0.2088 0.7316 0.0976 0.2308 0.4630 0.3410 0.1196 0.0418 0.7393 0.0313 0.2848 0.1241 0.1251 0.4780 0.7148 0.4406 0.6976 0.4651 0.6301 0.6252 0.7040 0.5894 0.1613 0.3154 0.6418 0.7466 0.6709 0.5506 0.1486 0.5997 0.1126 0.7019 0.7272 0.1806 0.1389 0.5631 0.1469 0.6007 0.5204 0.6997 0.7451 0.5916 0.6444 0.5336 0.3635 0.5373 0.5846 0.2342 0.7476 0.2187 0.7499 0.3337 0.2744 0.7009 0.6370 0.4608 0.5145 0.7406 0.6741 0.6606 0.5948 0.2710 0.1584 0.3091 0.0854 0.5758 0.6316 0.4583 0.7377 0.7462 0.7348 0.6059 0.5728 0.3546 0.3436 0.3267 0.1662 0.0805 0.7123 0.6226 0.1247 0.0755 0.0849 0.2728 0.7028 0.7466 0.4956 0.5052 0.5629 0.2794 0.6541 0.6973 0.5268 0.5655 0.6609 0.7500 0.7376 0.5553 0.1169 0.1204 0.2290 0.1717 0.1550 0.1189
0.8561 0.8554 0.8564 0.8544 0.8569 0.8568 0.8309 0.8351 0.7813 0.8053 0.8478 0.8342 0.8569 0.8496 0.7875 0.8186 0.4190 0.8352 0.4974 0.4053 0.7560 0.7033 0.4454 0.4377 0.7917 0.7527 0.6061 0.8026 0.7021 0.4115 0.6809 0.5397 0.6703 0.3510 0.6868 0.1688 0.6081 0.8570 0.7178 0.5552 0.8314 0.8120 0.8331 0.5041 0.6787 0.8566 0.8363 0.6340 0.8488 0.2493 0.8515 0.6863 0.8274 0.1567 0.1121 0.2389 0.7522 0.5419 0.8236 0.6856 0.7469 0.7041 0.0364 0.8019 0.7588 0.1641 0.7821 0.8568 0.7083 0.6349 0.2829 0.5230 0.3898 0.6447 0.1540 0.1923 0.3455 0.8450 0.1778 0.3751 0.6329 0.5086 0.2137 0.0803 0.8501 0.0608 0.4433 0.2208 0.2224 0.6469 0.8337 0.6117 0.8219 0.6349 0.7731 0.7694 0.8263 0.7417 0.2777 0.4796 0.7818 0.8549 0.8031 0.7102 0.2588 0.7498 0.2024 0.8249 0.8420 0.3059 0.2440 0.7205 0.2561 0.7506 0.6845 0.8233 0.8539 0.7434 0.7838 0.6959 0.5332 0.6990 0.7378 0.3795 0.8556 0.3589 0.8571 0.5004 0.4306 0.8241 0.7783 0.6309 0.6794 0.8510 0.8053 0.7956 0.7459 0.4264 0.2735 0.4722 0.1573 0.7308 0.7742 0.6285 0.8490 0.8546 0.8471 0.7546 0.7284 0.5236 0.5115 0.4925 0.2850 0.1490 0.8320 0.7674 0.2218 0.1404 0.1565 0.4286 0.8254 0.8549 0.6628 0.6713 0.7203 0.4368 0.7909 0.8217 0.6901 0.7225 0.7958 0.8571 0.8490 0.7141 0.2094 0.2149 0.3727 0.2931 0.2684 0.2125
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
6 6 6 6 6 6 6 6 1 6 6 6 6 6 6 7 6 8 6 7 1 6 6 7 6 6 6 6 6 6 6 6 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 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
9073.3166 32911.5141 39221.4742
0.99998 0.00519 0.00272 -0.00518 0.99998 -0.00301 -0.00273 0.00300 0.99999
1
0.00955 0.00263 0.00221
0.19891 0.05484 0.04601
7.88 19.24 32.91 43.14 46.35 53.41 68.10 76.44 80.90 113.29 118.89 129.79 158.63 194.09 209.56 235.10 251.93 323.04 351.87 361.49 384.60 387.30 415.49 472.75 488.53 515.93 545.03 560.49 602.41 614.14 644.07 652.71 657.35 691.44 706.79 728.03 740.17 756.81 785.09 848.91 864.80 870.42 914.23 922.36 946.93 978.00 979.82 1008.09 1011.62 1062.09 1113.97 1123.24 1127.81 1156.72 1191.06 1201.08 1223.56 1242.96 1259.04 1278.47 1300.17 1327.00 1345.71 1375.05 1381.40 1386.10 1391.63 1432.52 1459.84 1472.82 1480.29 1498.33 1499.72 1561.32 1565.56 1568.47 1577.28 1585.17 1586.44 1590.97 1618.15 1622.82 1626.12 1631.94 1633.57 1638.27 1642.42 1651.67 1654.93 1677.36 1696.64 1705.15 1707.61 1728.40 1738.60 1744.72 1769.42 1775.47 1815.49 1834.78 1869.21 1877.25 1877.78 1886.06 1897.27 1901.18 1913.38 1922.84 1928.83 1942.22 1970.34 1991.99 2018.52 2035.23 2055.25 2059.78 2103.32 2120.77 2130.20 2140.24 2158.92 2176.18 2189.06 2211.90 2222.92 2244.32 2285.13 2290.65 2321.86 2330.96 2337.75 2338.38 2339.49 2349.87 2350.69 2362.93 2371.59 2380.08 2389.82 2404.33 2404.77 2406.48 2492.14 2557.60 2566.37 2572.55 2584.86 2604.41 2606.93 2673.34 2778.24 4531.58 4541.73 4642.49 4702.91 4703.19 4712.32 4734.54 4737.15 4752.14 4796.09 4803.58 4806.21 4817.32 4822.20 4823.28 4834.17 4835.00 4847.77 4851.48 4860.24 4862.35 4866.79 4881.96 4882.72 4885.46 4901.04 4927.39 5162.37 5558.59
0.560335
0.587338
0.588282
0.496071
-1442.985521
-1442.958519
-1442.957574
-1443.049786
3.092806D-04
MUNgauss
RevisionA2.0
retrievium
18-Dec-2020
DUDE c1ccc(cc1)C[C@@H](c2ccccc2)NC(=O)C[NH+]3CCN(CC3)c4ccccc4[N+](=O)[O-] C24104626
RHF
6-31G(d)
(6D,10F)
C1
445.223966
|X|Y|Z|
65.681210 129.766854 30.772512
64.011198
29
|36.858105|
|13.775531|36.858105|
|7.934765|13.718913|36.858105|
|6.814614|7.882031|13.714470|36.858105|
|7.927610|6.886118|7.971038|13.677008|36.858105|
|13.723411|7.957198|6.895964|7.892520|13.772590|36.858105|
|4.419063|5.002568|7.541454|12.570324|7.531687|5.007044|36.858105|
|3.717363|4.009457|5.333145|7.435705|5.932684|4.251909|12.368011|36.858105|
|3.754492|3.814364|4.760838|6.804946|6.463270|4.545844|8.869693|17.631958|0.500000|
|2.890528|3.108085|3.926975|4.879223|4.135191|3.211433|7.501427|12.536990|0.249049|36.858105|
|2.557212|2.655100|3.198982|3.944270|3.634428|2.891550|5.413855|7.573790|0.206205|13.740889|36.858105|
|2.170141|2.259312|2.661554|3.125865|2.895707|2.399249|4.061713|5.015563|0.133940|7.904585|13.731439|36.858105|
|2.045438|2.171626|2.564427|2.905839|2.617481|2.205021|3.754303|4.423366|0.111274|6.833678|7.936327|13.773412|36.858105|
|2.203316|2.398364|2.895650|3.223534|2.785453|2.336045|4.279130|5.000037|0.116743|7.903364|6.888616|7.952759|13.729494|36.858105|
|2.610562|2.887222|3.628584|4.142815|3.421499|2.781538|5.957603|7.505823|0.155737|13.690149|7.964821|6.888485|7.936259|13.775353|36.858105|
|3.795784|4.216588|5.469264|6.507457|5.202255|4.094267|7.772986|12.952481|0.257655|7.682872|5.293018|3.997571|3.758186|4.386235|6.296606|53.358707|
|3.356166|3.558067|4.201744|4.771133|4.305632|3.623242|5.180674|7.769533|0.204774|5.946702|4.733040|3.715447|3.451355|3.849042|5.009395|19.584360|36.858105|
|3.005725|3.063498|3.508584|4.086349|3.943963|3.343448|4.473901|6.708449|0.205111|5.687510|5.075567|3.957678|3.513184|3.700292|4.557692|11.490363|15.794649|73.516695|
|3.136612|3.372834|3.777612|3.896897|3.539605|3.201414|3.953452|4.981445|0.130227|4.192014|3.488951|2.951832|2.860665|3.213646|3.939834|10.687388|12.429210|14.408826|36.858105|
|2.773939|2.854440|3.054965|3.183007|3.068909|2.866780|3.175377|3.910122|0.109397|3.435058|3.067512|2.657510|2.536301|2.733763|3.182719|7.126441|7.834417|13.117183|12.822527|53.358707|
|2.627954|2.674008|2.898907|3.116705|3.040160|2.784957|3.199513|4.090317|0.117497|3.689331|3.382602|2.917482|2.735127|2.891344|3.338266|7.135916|8.232342|16.950624|9.582943|25.529806|0.500000|
|3.038670|3.006398|3.080837|3.197588|3.234582|3.149655|3.021371|3.557562|0.103510|3.018788|2.751028|2.371917|2.229741|2.365570|2.738556|6.125029|6.022371|10.493562|7.678236|17.210750|0.259750|36.858105|
|2.537166|2.467595|2.494583|2.596018|2.676028|2.643430|2.485095|2.877254|0.084714|2.550604|2.412132|2.133453|2.001792|2.078983|2.332498|4.626552|4.301265|8.108767|4.999929|10.474172|0.197975|12.556190|36.858105|
|2.230475|2.214391|2.238796|2.280892|2.297164|2.271123|2.210526|2.524104|0.072304|2.300875|2.169243|1.961865|1.877776|1.961598|2.167270|4.063202|3.677988|6.705339|4.515096|9.165659|0.165679|7.900712|13.137471|53.358707|
|2.104988|2.132187|2.206694|2.256573|2.222465|2.146791|2.249179|2.617419|0.073752|2.449365|2.302228|2.104311|2.037015|2.137709|2.344240|4.261079|3.934838|7.195816|4.977460|10.453057|0.195364|6.612891|7.939336|17.952388|36.858105|
|2.350458|2.438400|2.570382|2.606364|2.497193|2.376108|2.615566|3.090591|0.084838|2.855013|2.590652|2.334606|2.284414|2.460949|2.763718|5.334418|5.115553|8.690480|7.637134|17.303763|0.255719|7.658621|6.628610|10.761114|12.508106|36.858105|
|1.981139|1.948924|1.946605|1.975791|2.008541|2.011253|1.910413|2.138229|0.061409|1.974916|1.889664|1.733390|1.661910|1.719242|1.870218|3.333618|2.898551|5.319290|3.378989|6.107661|0.116758|5.157970|7.804427|18.252523|7.772229|5.141344|36.858105|
|1.772847|1.741444|1.752493|1.796171|1.829765|1.817428|1.760880|1.976067|0.056982|1.860841|1.810913|1.682376|1.610366|1.645434|1.764122|3.014789|2.600039|4.884510|2.917954|5.119477|0.103476|4.061851|5.767340|10.552332|6.353991|4.255563|13.736811|36.858105|
|1.606813|1.573267|1.571669|1.603111|1.638003|1.639953|1.567541|1.732413|0.049860|1.640614|1.605280|1.504458|1.444692|1.470459|1.563430|2.602610|2.190254|4.082053|2.416900|4.033317|0.081435|3.193290|4.189913|6.958608|4.411544|3.288754|7.887906|13.736485|36.858105|
|1.592061|1.555499|1.535796|1.550180|1.585982|1.607740|1.499555|1.633941|0.046840|1.536418|1.493795|1.397821|1.347058|1.378159|1.469185|2.454657|2.035697|3.728782|2.258325|3.679186|0.072686|2.971982|3.760012|6.139998|3.774359|2.975914|6.795665|7.924565|13.772739|36.858105|
|1.734967|1.695480|1.658804|1.658335|1.694997|1.734128|1.585912|1.718808|0.049106|1.595890|1.534267|1.424252|1.374656|1.418516|1.526322|2.612735|2.165199|3.902846|2.448100|3.990476|0.076690|3.321413|4.173656|6.966389|4.011660|3.230598|7.837795|6.881013|7.967121|13.768630|36.858105|
|1.949488|1.911070|1.875241|1.874853|1.910726|1.948637|1.787071|1.956290|0.055889|1.796654|1.711447|1.572962|1.515286|1.573574|1.711233|3.030426|2.558804|4.588811|2.972234|5.033392|0.094295|4.339406|5.743767|10.608961|5.308914|4.129149|13.656612|8.017836|6.942942|7.981999|13.791890|36.858105|
|2.150378|2.113244|2.040964|2.004677|2.036292|2.107830|1.877689|2.027148|0.057484|1.832809|1.721150|1.570315|1.518137|1.593155|1.750258|3.178167|2.647714|4.611196|3.139331|5.136900|0.092575|4.583485|5.407084|9.039642|4.705501|4.111322|7.666730|5.107533|4.533835|5.152317|7.876527|13.057175|53.358707|
|2.012806|1.995478|1.916931|1.859647|1.873740|1.946566|1.742918|1.856983|0.052164|1.691396|1.585399|1.457434|1.420344|1.495114|1.633261|2.893092|2.361476|4.068737|2.787764|4.368535|0.079195|3.695234|4.086840|6.680002|3.903118|3.547070|5.537354|4.165509|3.938299|4.653034|6.939897|8.419096|21.807858|73.516695|
|2.479146|2.414032|2.310797|2.268280|2.322365|2.426943|2.090728|2.257747|0.064375|2.000329|1.864526|1.678936|1.612817|1.698267|1.889848|3.578941|2.997444|5.170718|3.573411|5.859301|0.103250|5.732745|6.452454|9.368195|4.725057|4.380867|6.638570|4.528904|3.883551|4.152051|5.599253|8.339072|21.648771|16.021699|73.516695|
|17.723965|8.914883|5.641460|4.922156|5.641261|8.898766|3.537159|3.089740|0.087222|2.491689|2.244494|1.938470|1.835280|1.962237|2.280526|4.334951|2.915459|4.720226|2.805105|3.471766|0.066860|2.839193|2.426880|2.927241|2.004870|2.204358|1.938467|1.732322|1.583948|1.584725|1.735332|1.936016|2.931427|3.610542|4.412362|0.500000|
|8.919103|17.716917|8.912912|5.625429|4.958910|5.650654|4.085729|3.395989|0.088933|2.748990|2.364517|2.054407|2.004352|2.222140|2.629415|4.962946|3.157240|4.845417|3.119871|3.624908|0.068599|2.790962|2.319885|2.891097|2.046285|2.336715|1.884773|1.680403|1.527415|1.521575|1.666116|1.869630|2.841439|3.553227|4.209375|0.214698|0.500000|
|5.650505|8.929113|17.679840|8.904477|5.652502|4.961472|6.990900|5.053162|0.119141|3.944463|3.143403|2.667258|2.642109|3.066567|3.859894|7.253974|4.040265|5.913262|3.734333|4.030168|0.077715|2.891123|2.355115|2.937921|2.162481|2.547384|1.878048|1.695521|1.522818|1.487564|1.603930|1.808827|2.675820|3.311552|3.909951|0.124229|0.216022|0.500000|
|5.646325|4.957212|5.654151|8.891233|17.693967|8.947002|6.980577|6.084882|0.205811|4.352179|4.022588|3.141196|2.749880|2.846742|3.452231|6.697207|4.219288|7.267082|3.356572|4.068728|0.084501|3.134535|2.651629|3.072853|2.192246|2.427738|1.983123|1.828515|1.637149|1.573346|1.665350|1.868920|2.668757|3.191840|3.946780|0.124225|0.107599|0.124049|0.500000|
|8.906980|5.653991|4.964047|5.628918|8.934353|17.717729|4.087440|3.663110|0.112078|2.877379|2.678409|2.249492|2.050802|2.134792|2.489784|4.772211|3.238363|5.506350|2.887113|3.649147|0.073060|3.003602|2.597887|3.015835|2.069468|2.241394|1.988763|1.807695|1.641230|1.612126|1.733414|1.933978|2.829567|3.402888|4.249496|0.214598|0.124167|0.107673|0.216398|0.500000|
|3.965252|4.265069|5.811550|8.862543|6.835434|4.631281|17.571841|8.959815|0.216385|6.994062|5.691821|4.297516|3.857760|4.195657|5.459864|7.700449|4.230969|6.940181|3.301886|3.774574|0.078783|2.666787|2.259218|2.741797|2.044960|2.325533|1.765664|1.645936|1.476516|1.411604|1.482386|1.654300|2.346342|2.851813|3.386357|0.090324|0.098694|0.149653|0.197222|0.109422|0.500000|
|3.976895|4.769438|7.299213|8.890593|5.589859|4.185251|17.549428|8.832501|0.174145|6.938183|4.870641|3.901005|3.833894|4.631370|6.575809|9.421902|4.680333|7.030912|3.793115|4.083517|0.082897|2.797117|2.314192|2.864010|2.164949|2.540192|1.824687|1.682735|1.503490|1.442420|1.526380|1.714722|2.459514|3.010224|3.546739|0.090534|0.113572|0.224155|0.140713|0.096256|0.305146|0.500000|
|2.634292|2.660917|3.145018|3.966945|3.871517|3.062732|5.145175|7.041182|0.229292|8.916892|17.706053|8.928621|5.650783|4.959294|5.652954|6.733532|4.604272|9.259156|3.373689|4.162809|0.094634|2.823795|2.499695|3.003618|2.305398|2.548100|1.929507|1.853773|1.643575|1.527126|1.565604|1.745034|2.380219|2.846701|3.383298|0.064311|0.065195|0.083385|0.124865|0.080179|0.154288|0.121739|0.500000|
|2.004133|2.055825|2.371939|2.766012|2.638969|2.224202|3.440022|4.096892|0.114744|5.636350|8.920944|17.723271|8.919105|5.649678|4.960519|4.579114|3.221782|6.240010|2.621119|3.306618|0.074383|2.202571|2.021386|2.531279|1.984104|2.156228|1.661825|1.629131|1.465649|1.358802|1.375277|1.508348|2.035164|2.467555|2.829222|0.050222|0.052125|0.065405|0.080420|0.058845|0.102500|0.090805|0.215940|0.500000|
|1.836661|1.941461|2.252443|2.505367|2.287461|1.964903|3.117808|3.539986|0.091091|4.932125|5.643298|8.916669|17.724730|8.904607|5.645601|4.240801|2.925097|5.316661|2.509129|3.088697|0.067696|2.008613|1.831850|2.363570|1.885936|2.086527|1.553562|1.517108|1.370816|1.278495|1.298185|1.420594|1.928945|2.368170|2.656648|0.046253|0.050275|0.064562|0.066534|0.051204|0.089357|0.088883|0.124237|0.214760|0.500000|
|2.050703|2.250429|2.683730|2.888000|2.493789|2.135929|3.679715|4.079769|0.096484|5.632719|4.960259|5.651716|8.906576|17.719239|8.931854|5.159250|3.376884|5.688415|2.964027|3.448178|0.073334|2.192194|1.939677|2.529272|2.033310|2.339585|1.638970|1.569941|1.410347|1.326555|1.365532|1.508594|2.082594|2.571903|2.880474|0.051173|0.058842|0.080342|0.069749|0.054295|0.099348|0.113758|0.107634|0.124151|0.214670|0.500000|
|2.740724|3.127648|4.006677|4.350473|3.448664|2.841295|6.067186|6.934389|0.140418|8.879798|5.649299|4.958305|5.652136|8.957434|17.694055|9.112674|5.074857|7.670641|4.206907|4.444796|0.092256|2.795932|2.345538|2.994967|2.379070|2.860898|1.891111|1.765413|1.564719|1.480009|1.549367|1.743011|2.453712|3.006619|3.466911|0.066299|0.080009|0.124002|0.093136|0.069620|0.144143|0.206491|0.124017|0.107622|0.124338|0.216604|0.500000|
|4.089976|4.842747|6.554512|6.915490|5.117765|4.171462|7.535027|8.946720|0.185599|6.077581|4.336844|3.463315|3.378776|4.034792|5.645818|26.036176|9.503645|10.859011|7.514395|6.602881|0.127308|4.258232|3.206940|3.920360|2.998030|3.796362|2.377497|2.129236|1.851066|1.765389|1.895978|2.197672|3.193074|3.839125|4.704391|0.094556|0.117565|0.187898|0.126410|0.096844|0.147753|0.207900|0.112000|0.081967|0.079408|0.100823|0.184157|0.500000|
|2.776446|3.039635|3.434948|3.480858|3.095830|2.797953|3.664868|4.537824|0.114310|4.120914|3.405648|2.971676|2.976013|3.422198|4.131645|9.186612|8.884336|11.527899|17.606461|12.340040|0.211199|5.642252|4.181670|5.526679|4.761663|7.529142|3.129348|2.757061|2.306643|2.152061|2.311908|2.764260|3.933030|4.664736|5.651842|0.069538|0.079720|0.097957|0.081908|0.070289|0.086010|0.101688|0.088763|0.072762|0.072897|0.089484|0.125618|0.187260|0.500000|
|3.538659|3.883931|4.249697|4.153617|3.735588|3.480629|3.963598|4.623285|0.120129|3.757567|3.119825|2.652700|2.584661|2.915011|3.568062|9.662795|8.669218|10.700606|17.633209|12.305468|0.185456|7.433373|4.737483|5.856510|4.439781|6.408717|3.285805|2.778794|2.336408|2.230667|2.464277|2.999432|4.493207|5.258626|6.847109|0.087863|0.100834|0.116346|0.094851|0.085795|0.090787|0.106588|0.084362|0.065836|0.063467|0.075671|0.108518|0.217188|0.300782|0.500000|
|3.192474|3.191614|3.184639|3.176668|3.176743|3.183958|2.922802|3.303754|0.093780|2.790240|2.509026|2.181651|2.079896|2.231990|2.584035|5.716403|5.197913|8.429460|7.031042|12.348935|0.181787|17.646880|8.894934|9.738816|5.815224|6.945440|4.957759|3.777505|3.058568|2.949159|3.411287|4.510842|7.112522|7.511456|12.468496|0.083958|0.083865|0.083371|0.083194|0.083562|0.071204|0.076315|0.070782|0.056158|0.052286|0.058141|0.074731|0.116507|0.149385|0.223603|0.500000|
|3.437972|3.318274|3.418756|3.671655|3.834006|3.695695|3.408973|4.067921|0.123126|3.311753|3.023325|2.541949|2.343301|2.470085|2.901835|6.901376|6.785907|12.213838|7.176915|12.380171|0.229360|17.642777|8.798973|7.707162|4.965460|5.612969|4.184669|3.490776|2.839696|2.655050|2.917059|3.641464|5.211984|5.647024|8.433381|0.087717|0.083189|0.086664|0.104175|0.098121|0.083326|0.085081|0.088004|0.065495|0.058091|0.062685|0.081339|0.128923|0.143299|0.193945|0.298193|0.500000|
|2.585358|2.461979|2.432070|2.515829|2.647527|2.686713|2.357919|2.659673|0.078850|2.339646|2.224611|1.970645|1.844853|1.908790|2.135353|4.176414|3.707951|6.890122|4.155227|7.636332|0.145070|9.014745|17.682499|12.472897|5.721746|4.958774|7.396872|5.439452|4.202032|3.940474|4.510155|6.191079|8.185808|7.798302|13.676258|0.069851|0.064457|0.063123|0.072686|0.074619|0.060001|0.060780|0.064538|0.052180|0.047077|0.049581|0.059704|0.081455|0.097648|0.114824|0.217986|0.211579|0.500000|
|2.397525|2.320893|2.378900|2.530693|2.629154|2.552376|2.470837|2.913833|0.087386|2.626741|2.541073|2.250971|2.084902|2.131628|2.371373|4.558954|4.280914|8.667609|4.611393|9.351974|0.207714|8.834879|17.439102|12.250326|7.123925|5.797530|6.550556|5.714129|4.148610|3.561514|3.728281|4.759336|5.803481|6.022925|8.505735|0.063299|0.060104|0.062337|0.074006|0.070252|0.063149|0.063429|0.074038|0.059762|0.053030|0.054820|0.065086|0.085496|0.109169|0.115935|0.173639|0.214323|0.301303|0.500000|
|1.921555|1.957601|2.016506|2.038462|1.996238|1.939279|2.035381|2.326922|0.064884|2.208957|2.080726|1.931701|1.893495|1.989501|2.151829|3.734858|3.317807|5.961185|4.135826|7.624031|0.143272|4.948609|5.711381|12.474299|17.617425|8.976961|7.324764|6.344660|4.601166|3.962194|4.170659|5.335333|6.303563|7.141588|7.737861|0.051203|0.052783|0.055413|0.054518|0.051964|0.051696|0.055051|0.057457|0.050769|0.049185|0.053223|0.060983|0.074151|0.115104|0.105691|0.130310|0.108993|0.127735|0.144524|0.500000|
|2.011303|2.026090|2.117199|2.203167|2.182000|2.083196|2.231215|2.636418|0.075123|2.513674|2.409753|2.216549|2.127777|2.199335|2.385853|4.197350|3.907768|7.542309|4.594957|9.329686|0.204397|5.762488|7.075589|12.193568|17.439828|8.859925|6.498760|6.277407|4.359297|3.565947|3.599129|4.481290|5.272099|5.818060|6.945030|0.052983|0.053588|0.057507|0.060698|0.056091|0.056901|0.059316|0.067385|0.058493|0.054844|0.057731|0.066101|0.080175|0.122959|0.109972|0.133469|0.129973|0.144045|0.211386|0.301696|0.500000|
|2.199064|2.308636|2.476610|2.520923|2.377255|2.228023|2.600767|3.103652|0.083682|2.971507|2.691516|2.463637|2.450009|2.657861|2.947514|5.316735|5.014066|8.531945|7.089114|12.384698|0.223956|5.602276|4.973288|7.716842|8.795288|17.616460|4.173963|3.704519|2.956877|2.662198|2.817582|3.438823|4.602107|5.373588|6.257329|0.056988|0.061555|0.069249|0.064543|0.058139|0.064442|0.071120|0.072224|0.062858|0.062323|0.070726|0.084761|0.104554|0.229243|0.157332|0.142283|0.126890|0.109161|0.130669|0.211440|0.216015|0.500000|
|2.407006|2.523974|2.621957|2.586498|2.459018|2.377841|2.546359|2.915854|0.079016|2.660550|2.385553|2.154444|2.128429|2.318026|2.610906|5.054254|4.577340|7.392794|7.027385|12.398556|0.180464|6.932275|5.800091|9.684318|8.842526|17.631593|4.919722|3.922669|3.135503|2.944758|3.299986|4.252586|6.155896|7.091793|8.580917|0.063181|0.068254|0.072714|0.065295|0.061955|0.062553|0.069479|0.064930|0.055188|0.054179|0.061893|0.076554|0.104167|0.195478|0.188606|0.206597|0.142416|0.129975|0.133611|0.216896|0.173578|0.299271|0.500000|
|1.753732|1.727460|1.758765|1.821233|1.850883|1.814841|1.808687|2.057190|0.059512|1.958793|1.922522|1.792518|1.710020|1.735777|1.852013|3.125195|2.726633|5.236028|3.013363|5.350197|0.112593|4.056950|5.665880|9.661381|6.775829|4.424740|8.939639|17.727959|8.934630|5.648623|4.957135|5.677387|5.626370|6.153526|6.869021|0.047215|0.046031|0.047338|0.051795|0.050046|0.047077|0.047924|0.054712|0.048359|0.044775|0.045846|0.051073|0.060572|0.079592|0.077714|0.100931|0.098084|0.139643|0.171345|0.180863|0.214541|0.109936|0.107966|0.500000|
|1.495919|1.465035|1.469839|1.506015|1.538955|1.533611|1.483332|1.639249|0.047225|1.568564|1.548529|1.463012|1.404638|1.419727|1.496833|2.434894|2.036196|3.824559|2.209201|3.626293|0.074524|2.808874|3.568777|5.653191|3.813816|2.926148|5.634086|8.935844|17.733318|8.924560|5.658801|4.989511|4.914582|5.751169|5.682207|0.040905|0.039466|0.039631|0.042970|0.042720|0.039052|0.039554|0.044072|0.039833|0.037216|0.037863|0.041397|0.047925|0.059050|0.058900|0.074076|0.070769|0.098370|0.101669|0.110530|0.109093|0.075015|0.076740|0.216406|0.500000|
|1.475316|1.440147|1.418924|1.430301|1.464451|1.487826|1.384739|1.497909|0.042891|1.415459|1.381492|1.299913|1.254950|1.280318|1.357462|2.229149|1.826979|3.341602|2.003645|3.192934|0.063432|2.551321|3.116136|4.895636|3.127723|2.555254|4.913951|5.637500|8.905702|17.746319|8.935880|5.669141|5.699243|7.091417|6.171649|0.040949|0.039247|0.038234|0.040402|0.041562|0.036392|0.037083|0.039222|0.035226|0.033227|0.034327|0.037950|0.044627|0.053362|0.055125|0.070584|0.064451|0.090841|0.083168|0.091358|0.083310|0.064644|0.070523|0.124191|0.214462|0.500000|
|1.695308|1.655303|1.605223|1.591947|1.627404|1.679516|1.513078|1.620768|0.046147|1.502323|1.440970|1.339455|1.296530|1.340698|1.441808|2.453257|2.003741|3.575915|2.256523|3.578707|0.068423|2.974029|3.557499|5.676613|3.381337|2.861275|5.616937|4.960427|5.650360|8.882798|17.766271|8.964922|10.004287|13.474628|9.330601|0.047502|0.045510|0.043151|0.044204|0.046701|0.039343|0.040578|0.040788|0.035922|0.034064|0.035962|0.040800|0.049840|0.059374|0.063959|0.086654|0.073701|0.107941|0.088255|0.097624|0.084441|0.070096|0.082733|0.107667|0.124070|0.214007|0.500000|
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