Version2.2
2021-02-06T01:29:05Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
25-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@@H](C(=O)Nc1ccc(cc1)C(=O)C)OC(=O)C2CCN(CC2)c3ccccc3[N+](=O)[O-] C24275388
RHF
6-31G(d)
(6D,7F)
C[C@@H](C(=O)Nc1ccc(cc1)C(=O)C)OC(=O)C2CCN(CC2)c3ccccc3[N+](=O)[O-]
C01[X(C23H25N3O6)]
165
C1
530
O=C([C@@H](OC(=O)C1CCN(CC1)c1ccccc1[N+](=O)[O-])C)Nc1ccc(cc1)C(=O)C
O=C([C@@H](OC(=O)C1CCN(CC1)c1ccccc1[N+](=O)[O-])C)Nc1ccc(cc1)C(=O)C
C[C@H](OC(=O)C1CCN(CC1)c2ccccc2[N+]([O-])=O)C(=O)Nc3ccc(cc3)C(C)=O
InChIKey=MBWDONMNQQYJKL-INIZCTEOSA-N
InChI=1S/C23H25N3O6/c1-15(27)17-7-9-19(10-8-17)24-22(28)16(2)32-23(29)18-11-13-25(14-12-18)20-5-3-4-6-21(20)26(30)31/h3-10,16,18H,11-14H2,1-2H3,(H,24,28)/t16-/m0/s1
InChI=1/C23H25N3O6/c1-15(27)17-7-9-19(10-8-17)24-22(28)16(2)32-23(29)18-11-13-25(14-12-18)20-5-3-4-6-21(20)26(30)31/h3-10,16,18H,11-14H2,1-2H3,(H,24,28)/t16-/m0/s1/f/h24H
C[C@@H](C(=O)Nc1ccc(cc1)C(=O)C)OC(=O)C2CCN(CC2)c3ccccc3[N+](=O)[O-]
C01[X(C23H25N3O6)]
165
C01
530
O=C([C@@H](OC(=O)C1CCN(CC1)c1ccccc1[N+](=O)[O-])C)Nc1ccc(cc1)C(=O)C
O=C([C@@H](OC(=O)[C@@H]1CC[N@](CC1)[C]1[CH][CH][CH][CH][C]1[N]([O])[O])C)N[C]1[CH][CH][C]([CH][CH]1)C(=O)C
C[C@H](OC(=O)C1CCN(CC1)[C]2[CH][CH][CH][CH][C]2N([O])[O])C(=O)N[C]3[CH][CH][C]([CH][CH]3)C(C)=O
InChIKey=MBWDONMNQQYJKL-INIZCTEOSA-N
InChI=1S/C23H25N3O6/c1-15(27)17-7-9-19(10-8-17)24-22(28)16(2)32-23(29)18-11-13-25(14-12-18)20-5-3-4-6-21(20)26(30)31/h3-10,16,18H,11-14H2,1-2H3,(H,24,28)/t16-/m0/s1
InChI=1/C23H25N3O6/c1-15(27)17-7-9-19(10-8-17)24-22(28)16(2)32-23(29)18-11-13-25(14-12-18)20-5-3-4-6-21(20)26(30)31/h3-10,16,18H,11-14H2,1-2H3,(H,24,28)/t16-/m0/s1/f/h24H
3042.9322163891
-1497.9794934
1-A
23524.4114
116
414
530
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.07666 0.09129 0.11311 0.13489 0.15236 0.17331 0.18489 0.19219 0.21144 0.22817 0.23620 0.23761 0.24753 0.25967 0.26746 0.27034 0.27864 0.28434 0.28752 0.29164 0.30640 0.30731 0.30783 0.30979 0.31516 0.31856 0.32111 0.32369 0.32722 0.33012 0.33522 0.34351 0.34923 0.36117 0.36516 0.37386 0.37877 0.38749 0.38808 0.39410 0.39780 0.40027 0.40971 0.42516 0.42859 0.43600 0.43848 0.45517 0.46034 0.47015 0.47707 0.48832 0.49613 0.50732 0.50907 0.51324 0.52012 0.53541 0.54151 0.54978 0.56403 0.58758 0.60370 0.63214 0.64504 0.67356 0.68680 0.70072 0.70173 0.71291 0.71975 0.72339 0.72727 0.72842 0.73225 0.73393 0.73897 0.74586 0.75398 0.75920 0.76250 0.76428 0.77561 0.78269 0.78405 0.79566 0.79654 0.80009 0.80478 0.80939 0.81613 0.81841 0.82042 0.82258 0.82427 0.82940 0.83644 0.84040 0.84684 0.85283 0.87719 0.88117 0.88812 0.89314 0.90227 0.90745 0.91156 0.91643 0.92698 0.92983 0.93508 0.94490 0.94975 0.95651 0.96644 0.97329 0.98219 0.98563 0.99496 0.99628 1.00026 1.00619 1.02036 1.03357 1.04155 1.04410 1.05421 1.06183 1.06732 1.07395 1.07899 1.08171 1.08375 1.08779 1.09160 1.09923 1.10484 1.10652 1.11107 1.11816 1.12051 1.12447 1.12851 1.13943 1.14001 1.14671 1.15029 1.15251 1.15422 1.15832 1.16016 1.16319 1.17229 1.18014 1.19044 1.19203 1.19522 1.20677 1.20950 1.21999 1.22381 1.22597 1.23030 1.23638 1.23913 1.24712 1.25770 1.26302 1.27184 1.27414 1.28143 1.28829 1.29729 1.31089 1.32241 1.33134 1.33804 1.34205 1.35108 1.36168 1.37140 1.38333 1.39042 1.39187 1.40217 1.40768 1.42939 1.43265 1.43729 1.44214 1.45059 1.46411 1.48591 1.49095 1.49903 1.50298 1.51327 1.52464 1.54533 1.55535 1.57701 1.58827 1.58963 1.59708 1.60848 1.62947 1.63596 1.64396 1.66009 1.67230 1.67870 1.68277 1.69876 1.70269 1.70895 1.71276 1.71523 1.72902 1.73343 1.74026 1.75243 1.75866 1.76455 1.77049 1.78347 1.78403 1.80334 1.80801 1.84411 1.85257 1.85851 1.88944 1.90939 1.92695 1.93700 1.94429 1.97100 1.98617 1.98826 1.99552 2.01057 2.01984 2.02649 2.03545 2.04275 2.05588 2.07129 2.08004 2.08128 2.09344 2.09748 2.10037 2.10894 2.11383 2.12969 2.13559 2.14124 2.14805 2.15364 2.15871 2.16761 2.18123 2.19041 2.19549 2.19912 2.20328 2.21325 2.22672 2.23481 2.23790 2.23943 2.24680 2.25196 2.27264 2.28169 2.29335 2.29981 2.31194 2.32072 2.33285 2.33906 2.34110 2.34604 2.35838 2.36414 2.36812 2.37855 2.38917 2.39436 2.39606 2.40670 2.41565 2.42500 2.43768 2.44132 2.44933 2.45193 2.45727 2.46268 2.47452 2.48639 2.49020 2.49361 2.52975 2.53632 2.55051 2.56652 2.57391 2.57770 2.58967 2.60171 2.61179 2.61973 2.62564 2.63592 2.63864 2.63895 2.65801 2.67109 2.67395 2.70132 2.70427 2.72675 2.73301 2.73965 2.76320 2.77472 2.77994 2.78754 2.81079 2.82597 2.83041 2.84655 2.86921 2.87456 2.88173 2.89057 2.90509 2.91767 2.92740 2.94012 2.95678 2.96810 2.97869 3.01417 3.02389 3.02698 3.03442 3.04643 3.05045 3.06130 3.07251 3.08290 3.08968 3.10642 3.11082 3.12718 3.13907 3.15125 3.18838 3.20143 3.21639 3.22632 3.23802 3.25478 3.26251 3.30342 3.31230 3.31525 3.36714 3.37618 3.38505 3.39901 3.41105 3.47724 3.48879 3.54008 3.59318 3.60944 3.73683 3.82314 3.85659 4.19089 4.27194 4.36657 4.39220 4.46488 4.50282 4.52966 4.53226 4.53552 4.54268 4.58064 4.58245 4.60676 4.61515 4.63551 4.66266 4.66909 4.68766 4.74880 4.76637 4.77591 4.79345 4.83844 4.85147 4.88707 4.95578 4.96963 5.00787 5.11417 5.12369 5.18698 5.20541
10.73753
3.3500 -0.5892 -5.8432
6.7612
|XX|YY|ZZ|XY|XZ|YZ|
-174.9207 -206.0525 -192.4877 -24.0366 -30.4426 -8.6551
|XX|YY|ZZ|XY|XZ|YZ|
16.2329 -14.8988 -1.3341 -24.0366 -30.4426 -8.6551
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
55.1838 62.0813 -24.9075 166.7405 -67.6921 -63.2746 -10.9756 4.9537 -3.6376 55.5809
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-22156.6125 -6228.1303 -1388.2420 -987.9689 -1069.7636 -704.4603 -204.3950 -153.9243 39.2102 -5396.7263 -4470.1408 -1158.5247 -208.6451 -80.7045 -32.0874
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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|
8.0273 15.7219 18.5622 28.4002 36.7843 48.4219 51.5607 66.1991 68.6941 79.4514 86.3480 90.0016 104.4889 142.9585 147.0120 158.9193 177.3072 182.6056 183.3337 232.4754 244.0099 250.0452 254.0851 271.2366 292.1571 320.5708 328.9884 342.1098 357.9498 371.9154 409.9781 420.2788 424.2705 445.8777 459.3830 460.7388 488.8113 503.2064 508.8864 519.0052 559.4886 578.3466 607.4365 629.0969 640.2791 657.0811 666.3599 675.4764 687.2592 698.0027 737.1665 761.4304 782.2330 808.0691 811.2660 825.5517 827.5748 860.2069 873.3712 900.7686 901.7165 920.6119 928.5888 937.9923 960.5676 962.4055 963.3576 995.6176 1012.0425 1028.5407 1036.0314 1051.2358 1063.1623 1088.0375 1096.2421 1102.7451 1110.4877 1116.4807 1128.8389 1131.1104 1142.8558 1150.1687 1157.5330 1158.4598 1187.8881 1195.3324 1209.6357 1220.3007 1224.1711 1229.0160 1239.2556 1250.6335 1275.2785 1280.4261 1297.9339 1308.3522 1309.9629 1327.3243 1334.1079 1361.9949 1364.2926 1399.2279 1400.8059 1411.0647 1420.0867 1421.0174 1453.0542 1461.5080 1474.0682 1482.0772 1495.4713 1512.7049 1519.0334 1528.1897 1546.2337 1560.1528 1564.8986 1569.7817 1582.6561 1612.9351 1617.7226 1625.0625 1625.6314 1637.6835 1641.4567 1644.9369 1649.4703 1660.4138 1662.6281 1675.7693 1689.1033 1723.0129 1775.4854 1794.1602 1800.8191 1811.9390 1855.6524 1965.9736 1981.7142 2015.6677 3118.7057 3129.1414 3202.3374 3215.0694 3225.5982 3226.9912 3234.2295 3272.7378 3273.9244 3274.8069 3290.8168 3298.4176 3322.4362 3325.7473 3327.6020 3327.7760 3351.5486 3372.7812 3388.8317 3391.0569 3399.3185 3413.6950 3418.8324 3466.9358 3893.8213
7.3522 4.6949 6.0231 5.2250 5.8606 7.0474 6.7957 5.0600 4.1766 5.8955 4.2716 5.8418 5.5311 5.6086 5.0236 4.9821 5.2326 4.5354 1.0913 5.6936 3.1012 4.3734 1.3060 2.6619 2.9897 3.5956 4.9907 4.2408 4.8375 4.0757 3.2985 4.8835 6.3518 3.7905 3.7189 3.2905 3.8261 3.9197 3.1587 3.1168 3.2347 4.5719 3.5795 4.6126 4.4382 2.2278 1.9811 1.7142 4.2314 6.5549 5.8389 4.4714 5.2257 3.4930 3.9886 4.0743 3.8242 1.7681 4.2705 1.5349 2.9749 2.7107 4.2822 1.3785 3.2403 1.4478 5.5886 1.5353 3.9523 3.7074 1.8199 2.5489 2.5739 1.4569 1.4927 1.3510 2.9401 1.3460 1.3507 2.3188 2.5395 2.4900 2.3394 1.8491 2.2133 3.0239 2.3104 2.3306 1.8148 2.3152 2.0606 2.3709 2.2707 1.5406 3.0629 1.5535 1.5109 1.6301 1.9829 3.4510 2.3119 1.5950 2.5053 1.3067 1.5547 1.8671 1.3407 1.3795 1.7106 1.5948 1.4131 1.3605 1.4163 1.3459 1.4167 1.2676 1.6260 2.5362 1.6901 2.2033 1.0523 1.0957 1.0474 1.0604 1.1060 1.0470 1.1003 2.7708 1.3393 3.8130 2.3385 2.7036 6.1344 3.3608 6.0289 4.8347 12.0475 9.2484 11.4293 12.3999 1.0751 1.0737 1.0845 1.0392 1.0401 1.0604 1.0658 1.1004 1.0966 1.1013 1.1017 1.0970 1.0904 1.0898 1.1031 1.1023 1.0913 1.0887 1.0912 1.0924 1.0963 1.0937 1.0959 1.0937 1.0775
0.0003 0.0007 0.0012 0.0025 0.0047 0.0097 0.0106 0.0131 0.0116 0.0219 0.0188 0.0279 0.0356 0.0675 0.0640 0.0741 0.0969 0.0891 0.0216 0.1813 0.1088 0.1611 0.0497 0.1154 0.1504 0.2177 0.3183 0.2924 0.3652 0.3322 0.3266 0.5082 0.6737 0.4440 0.4624 0.4116 0.5386 0.5848 0.4819 0.4947 0.5966 0.9010 0.7782 1.0756 1.0720 0.5667 0.5183 0.4608 1.1775 1.8816 1.8694 1.5274 1.8839 1.3438 1.5467 1.6360 1.5431 0.7708 1.9192 0.7338 1.4252 1.3536 2.1755 0.7146 1.7615 0.7901 3.0558 0.8967 2.3851 2.3108 1.1509 1.6596 1.7141 1.0162 1.0569 0.9679 2.1362 0.9886 1.0140 1.7480 1.9543 1.9408 1.8468 1.4621 1.8401 2.5457 1.9918 2.0448 1.6023 2.0604 1.8645 2.1849 2.1758 1.4882 3.0401 1.5668 1.5276 1.6920 2.0794 3.7718 2.5353 1.8399 2.8965 1.5329 1.8473 2.2214 1.6679 1.7361 2.1899 2.0639 1.8620 1.8342 1.9255 1.8519 1.9956 1.8179 2.3461 3.6822 2.4943 3.3772 1.6225 1.7048 1.6309 1.6757 1.7558 1.6692 1.7637 4.5008 2.1814 6.3088 3.9310 4.7290 11.3935 6.3741 11.5193 9.3520 24.4423 21.0606 26.4455 29.6829 6.1608 6.1940 6.5528 6.3289 6.3759 6.5059 6.5683 6.9442 6.9252 6.9584 7.0297 7.0317 7.0915 7.1018 7.1963 7.1923 7.2226 7.2969 7.3834 7.4014 7.4641 7.5091 7.5468 7.7455 9.6251
1.0766 0.6535 1.2318 0.2167 0.4986 3.0904 3.1899 1.7090 3.8964 3.4361 0.4082 1.3265 2.2268 1.1007 0.3982 2.8222 5.9193 0.6701 0.1747 1.7937 3.4019 2.9985 0.3599 2.1236 1.8823 8.5879 1.5825 5.9670 5.6094 5.3951 3.6457 0.2503 24.4803 1.3820 7.4499 4.7119 4.5806 10.3888 0.9215 7.6044 2.8189 0.5331 6.5689 0.7868 1.5416 8.3048 90.0915 66.6230 3.2415 3.5121 30.0397 2.6841 4.2961 1.6356 20.1478 3.7119 3.9995 52.4549 10.9839 0.4565 8.5771 3.2086 3.7683 26.6801 11.1534 46.2339 45.8061 0.1767 34.3990 6.4791 2.9768 57.7214 6.4430 2.4950 1.9223 0.2611 0.8336 1.4901 0.2783 0.9978 37.9384 30.4778 46.5597 3.5301 5.3075 1.6954 18.3082 49.8744 2.5814 21.9756 11.2600 108.3254 6.9212 16.7805 21.7416 236.8340 25.9107 245.9487 217.0523 6.9337 102.9817 189.0072 199.3426 23.7546 5.1495 49.5151 57.6125 74.8254 156.5864 11.2745 24.2619 2.3024 9.8158 4.3711 56.3789 15.8456 78.8151 68.8197 7.2912 14.8678 8.8351 1.1747 8.8402 5.5102 12.1659 9.7391 4.6293 116.9237 48.6901 79.1931 1.3303 694.5046 20.7940 205.6196 62.2688 103.1174 601.3826 324.8633 240.1929 269.6074 29.8865 86.2475 15.4738 4.3233 15.5055 42.4649 26.1287 65.2333 4.7397 16.1026 27.1997 15.1926 5.6986 11.1741 15.9472 17.0110 25.7297 4.4819 12.8534 14.8756 12.4295 2.1934 2.0526 2.1958 115.5707
2.8015 5.0293 2.3098 1.6667 0.2254 2.2482 1.4299 1.5199 1.2835 0.9620 2.4015 0.2976 2.4829 1.5461 1.9271 1.2803 2.3115 1.4026 0.0836 1.2649 2.1093 0.1626 0.2590 0.7841 0.9841 0.7855 1.7206 1.0744 0.5836 1.7582 1.6876 1.1703 1.0656 1.3066 1.3288 0.3303 1.3391 2.4567 1.1545 1.9609 1.7003 0.9659 0.7716 1.9404 0.9815 0.6016 1.1747 0.9748 3.6043 7.9152 7.9011 3.6978 8.8436 2.5865 2.3815 1.7052 10.6180 1.5588 8.5290 1.6997 0.2442 5.2642 11.9015 3.2500 6.4598 0.7793 16.8114 2.3040 2.8658 1.3583 0.9977 2.3705 1.4948 1.5664 1.3208 1.8916 4.3164 0.1538 0.4449 32.0450 9.3888 7.2220 4.8446 4.5267 22.7972 6.4602 0.8953 3.0447 6.4051 8.9209 2.3932 2.4556 7.3602 2.9733 8.3938 20.7003 27.5270 1.3489 5.5830 32.0861 27.5165 17.0548 44.0234 8.5508 4.0697 9.2176 8.9816 13.1671 14.3197 4.6009 7.6548 5.0764 6.0449 2.9934 5.3697 1.1615 3.4678 2.1223 3.7961 1.7394 11.3421 14.6371 22.8998 13.8118 1.2429 15.4052 8.7844 18.0364 11.4595 21.4944 1.4495 69.1959 14.3484 29.5565 40.0534 316.0380 3.8062 21.8322 74.6359 5.0812 19.5516 64.9479 51.9020 99.3057 102.1991 103.2310 105.2791 9.4404 157.4113 46.2117 37.6630 68.1751 51.4743 54.5634 60.1466 131.6161 93.6677 63.0642 80.1200 79.4923 143.2913 65.6195 132.7952 46.5217 104.3750
0.7493 0.7477 0.7490 0.7439 0.7362 0.6928 0.6031 0.7497 0.7450 0.7402 0.7427 0.5747 0.7465 0.7497 0.6994 0.4288 0.7420 0.2035 0.2340 0.2193 0.5925 0.2156 0.7450 0.7467 0.3824 0.7212 0.7415 0.4747 0.5846 0.1544 0.3580 0.2612 0.7500 0.7262 0.6416 0.7109 0.1829 0.2120 0.6706 0.1743 0.7072 0.7450 0.6483 0.6754 0.7368 0.7481 0.3506 0.7485 0.7451 0.7498 0.1190 0.0960 0.1130 0.7496 0.0573 0.5048 0.0989 0.7491 0.1358 0.7224 0.7456 0.3832 0.2132 0.7468 0.2970 0.5281 0.0696 0.6737 0.7396 0.7388 0.3408 0.1671 0.7409 0.7357 0.7141 0.7373 0.2798 0.6636 0.2740 0.3560 0.2414 0.5171 0.2188 0.7438 0.1984 0.5125 0.7297 0.4895 0.0619 0.7406 0.3855 0.1582 0.2890 0.6578 0.2267 0.2445 0.2610 0.7213 0.7488 0.3443 0.1013 0.3523 0.2669 0.7062 0.7496 0.2705 0.7111 0.4177 0.5096 0.4808 0.2986 0.7497 0.5261 0.7484 0.4946 0.5525 0.7270 0.5007 0.3982 0.3144 0.7080 0.7489 0.7498 0.7284 0.7208 0.7444 0.6141 0.1459 0.7496 0.0801 0.5258 0.4134 0.3936 0.4107 0.6772 0.4297 0.6870 0.2288 0.3029 0.4287 0.3961 0.2030 0.4001 0.0109 0.0157 0.2807 0.1351 0.5666 0.4047 0.7500 0.7242 0.6783 0.1728 0.2789 0.5755 0.5724 0.3429 0.7089 0.3282 0.6754 0.1338 0.2138 0.1793 0.2148 0.1984
0.8567 0.8556 0.8565 0.8531 0.8481 0.8185 0.7525 0.8570 0.8539 0.8507 0.8523 0.7299 0.8549 0.8570 0.8231 0.6002 0.8519 0.3381 0.3793 0.3597 0.7441 0.3547 0.8539 0.8550 0.5532 0.8380 0.8516 0.6438 0.7379 0.2675 0.5272 0.4142 0.8571 0.8414 0.7817 0.8311 0.3092 0.3498 0.8028 0.2968 0.8285 0.8539 0.7866 0.8062 0.8485 0.8559 0.5191 0.8562 0.8539 0.8570 0.2127 0.1751 0.2031 0.8569 0.1084 0.6709 0.1800 0.8566 0.2391 0.8389 0.8542 0.5540 0.3515 0.8550 0.4579 0.6912 0.1302 0.8051 0.8503 0.8498 0.5084 0.2864 0.8512 0.8477 0.8332 0.8488 0.4372 0.7978 0.4301 0.5250 0.3889 0.6817 0.3590 0.8531 0.3311 0.6777 0.8437 0.6573 0.1166 0.8510 0.5565 0.2732 0.4484 0.7936 0.3696 0.3929 0.4139 0.8381 0.8563 0.5122 0.1840 0.5210 0.4213 0.8278 0.8569 0.4259 0.8312 0.5893 0.6752 0.6493 0.4599 0.8569 0.6895 0.8561 0.6618 0.7117 0.8419 0.6673 0.5696 0.4783 0.8290 0.8564 0.8570 0.8428 0.8377 0.8535 0.7609 0.2546 0.8569 0.1483 0.6892 0.5850 0.5649 0.5823 0.8075 0.6011 0.8145 0.3723 0.4649 0.6001 0.5674 0.3375 0.5715 0.0215 0.0308 0.4384 0.2381 0.7234 0.5762 0.8571 0.8401 0.8083 0.2947 0.4361 0.7305 0.7281 0.5107 0.8296 0.4942 0.8063 0.2360 0.3522 0.3041 0.3537 0.3312
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
6 6 1 6 8 7 6 6 6 6 6 6 6 8 6 8 6 8 6 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
12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 15.99491 12.00000 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
9509.0323 35475.8284 41605.3178
0.99998 0.00143 -0.00680 -0.00147 0.99998 -0.00541 0.00680 0.00542 0.99996
1
0.00911 0.00244 0.00208
0.18979 0.05087 0.04338
11.55 22.62 26.71 40.86 52.92 69.67 74.18 95.25 98.84 114.31 124.24 129.49 150.34 205.69 211.52 228.65 255.11 262.73 263.78 334.48 351.08 359.76 365.57 390.25 420.35 461.23 473.34 492.22 515.01 535.10 589.87 604.69 610.43 641.52 660.95 662.90 703.29 724.00 732.17 746.73 804.98 832.11 873.97 905.13 921.22 945.39 958.74 971.86 988.81 1004.27 1060.62 1095.53 1125.46 1162.63 1167.23 1187.78 1190.70 1237.65 1256.59 1296.01 1297.37 1324.56 1336.03 1349.56 1382.04 1384.69 1386.06 1432.47 1456.10 1479.84 1490.62 1512.49 1529.65 1565.44 1577.25 1586.60 1597.74 1606.37 1624.15 1627.42 1644.31 1654.84 1665.43 1666.77 1709.11 1719.82 1740.40 1755.74 1761.31 1768.28 1783.01 1799.38 1834.84 1842.25 1867.44 1882.43 1884.74 1909.72 1919.48 1959.61 1962.91 2013.18 2015.45 2030.21 2043.19 2044.53 2090.62 2102.78 2120.86 2132.38 2151.65 2176.44 2185.55 2198.72 2224.69 2244.71 2251.54 2258.57 2277.09 2320.65 2327.54 2338.10 2338.92 2356.26 2361.69 2366.70 2373.22 2388.97 2392.15 2411.06 2430.24 2479.03 2554.53 2581.40 2590.98 2606.98 2669.87 2828.60 2851.24 2900.10 4487.12 4502.14 4607.45 4625.77 4640.92 4642.92 4653.33 4708.74 4710.45 4711.72 4734.75 4745.69 4780.24 4785.01 4787.68 4787.93 4822.13 4852.68 4875.77 4878.97 4890.86 4911.55 4918.94 4988.15 5602.34
0.495229
0.523049
0.523993
0.430924
-1497.484264
-1497.456444
-1497.455500
-1497.548569
3.121550D-04
MUNgauss
RevisionA2.1
retrievium
06-Feb-2021
DUDE C[C@@H](C(=O)Nc1ccc(cc1)C(=O)C)OC(=O)C2CCN(CC2)c3ccccc3[N+](=O)[O-] C24275388
RHF
6-31G(d)
(6D,10F)
C1
439.174336
|X|Y|Z|
66.058684 32.673351 134.510523
66.215544
23
|36.858105|
|12.508819|36.858105|
|8.859554|17.658187|0.500000|
|7.603347|12.479432|0.250970|36.858105|
|6.459950|8.121745|0.203223|15.901101|73.516695|
|5.477365|7.783881|0.168336|14.060688|14.915076|53.358707|
|4.021685|4.999581|0.119405|7.659392|11.550508|18.483789|36.858105|
|3.320882|3.975534|0.096808|5.166640|7.878752|10.881983|13.642166|36.858105|
|2.721018|3.123105|0.078518|3.903529|6.397254|7.090882|7.913342|13.855124|36.858105|
|2.563379|2.887907|0.073899|3.666388|6.394682|6.175846|6.808574|7.916243|13.669228|36.858105|
|2.853214|3.225369|0.082788|4.321367|7.971521|6.993126|7.958104|6.924309|7.983748|13.724736|36.858105|
|3.575443|4.198277|0.105333|6.288953|11.668038|10.520227|13.709110|7.920284|6.856729|7.856554|13.750441|36.858105|
|2.139856|2.354450|0.061230|2.851700|5.044169|4.555529|4.437892|5.068071|7.668546|12.740103|7.506272|4.996658|36.858105|
|1.978918|2.168189|0.056424|2.554659|4.437415|4.087722|3.819698|4.588530|6.859451|8.131699|5.281234|3.996278|15.919514|73.516695|
|1.977508|2.142307|0.056471|2.573179|4.703704|3.921680|3.645955|3.809944|4.937646|7.343958|6.356369|4.347374|12.578491|14.364594|36.858105|
|7.849772|13.357307|0.258305|7.897956|9.635548|9.946778|4.791045|4.161258|3.201192|2.832810|3.017791|3.780221|2.323102|3.882647|2.070678|73.516695|
|6.065114|8.018125|0.210145|5.262447|7.315054|6.683887|3.649029|3.331048|2.688776|2.403139|2.520333|3.025693|2.029574|3.436922|1.828169|25.326693|36.858105|
|5.904005|7.120138|0.219889|4.654001|6.911333|5.565696|3.158327|2.848352|2.366980|2.168627|2.300621|2.736050|1.856664|3.134807|1.700445|15.272599|16.064869|73.516695|
|4.291039|5.148109|0.133606|4.048123|5.812042|5.672011|3.311604|3.230354|2.642420|2.309032|2.343405|2.722905|1.977111|3.411496|1.760840|14.366815|12.595703|14.084246|36.858105|
|3.519246|3.903692|0.106631|3.140558|4.752963|4.275900|2.619329|2.569083|2.186322|1.949624|1.974834|2.242385|1.709087|2.968424|1.544019|9.190309|7.576185|12.025280|12.454272|36.858105|
|2.818746|3.083016|0.083439|2.640355|4.062198|3.712927|2.366778|2.399123|2.083496|1.845391|1.833706|2.036592|1.641150|2.889921|1.476768|6.965339|4.934322|7.846625|7.582355|12.486061|36.858105|
|2.602848|2.947084|0.080544|2.614518|4.026042|3.763114|2.441470|2.520343|2.198769|1.930921|1.898224|2.091878|1.720243|3.046504|1.537580|6.605301|4.464359|7.010049|6.605521|7.810696|13.079799|53.358707|
|2.830357|3.320865|0.088758|3.017077|4.539413|4.524469|2.924987|3.089648|2.634587|2.254273|2.192738|2.431807|1.977650|3.506150|1.737381|7.735143|4.937265|7.219369|7.565635|6.563609|7.849423|17.777589|36.858105|
|3.543552|4.447386|0.118931|3.876188|5.612130|5.762345|3.496437|3.537375|2.891043|2.480132|2.472017|2.837711|2.120506|3.684931|1.865218|11.326446|7.582930|10.007328|12.373497|7.572003|6.557693|10.612913|12.497793|36.858105|
|2.184970|2.424088|0.066424|2.210505|3.473577|3.190046|2.132635|2.231008|1.997972|1.765949|1.718775|1.858712|1.600934|2.864291|1.436347|5.202675|3.352392|5.440117|4.451206|5.109168|7.831486|18.311991|7.870267|5.117349|36.858105|
|2.026721|2.196540|0.059403|2.022017|3.197674|2.929207|1.982553|2.094109|1.897562|1.677509|1.621055|1.736777|1.534630|2.765855|1.377136|4.657129|2.923151|4.744888|3.786483|4.269649|6.410283|10.531571|5.838015|4.081073|13.688650|36.858105|
|1.766711|1.898059|0.051618|1.771923|2.841614|2.557880|1.759857|1.862340|1.718649|1.534115|1.477391|1.564181|1.422284|2.577542|1.284153|3.920705|2.416896|3.997224|2.974647|3.292316|4.443721|6.953149|4.227179|3.198021|7.866332|13.763282|36.858105|
|1.653602|1.787458|0.049190|1.678628|2.713472|2.410652|1.668502|1.757625|1.634071|1.470613|1.419098|1.496414|1.370508|2.482171|1.244113|3.641158|2.242326|3.762602|2.689419|2.960781|3.792018|6.131682|3.775120|2.951694|6.770515|7.924911|13.757165|36.858105|
|1.732404|1.899155|0.052838|1.777445|2.869396|2.543111|1.750501|1.831361|1.692670|1.525581|1.479897|1.568561|1.414088|2.547225|1.284695|3.874381|2.413265|4.073235|2.891181|3.195785|4.026656|6.962905|4.176326|3.270063|7.821272|6.893225|7.979817|13.791200|36.858105|
|1.976201|2.199364|0.061292|2.031807|3.239281|2.910703|1.971955|2.054125|1.866168|1.668869|1.626350|1.744752|1.526608|2.733009|1.379513|4.584068|2.918041|4.872148|3.623117|4.065926|5.325111|10.614501|5.736164|4.243476|13.674493|8.041247|6.955840|7.982213|13.778414|36.858105|
|2.029712|2.297940|0.065337|2.121827|3.396334|3.009419|2.030983|2.086896|1.890749|1.704304|1.675934|1.806642|1.553005|2.759192|1.409976|4.735443|3.037142|5.167567|3.634365|4.002162|4.689948|9.025278|5.347067|4.397716|7.668982|5.111120|4.539172|5.159002|7.892750|13.052231|53.358707|
|1.881323|2.103872|0.060447|1.941656|3.149966|2.713714|1.838866|1.870278|1.709564|1.561506|1.545105|1.659729|1.432725|2.539504|1.313895|4.235687|2.711830|4.746918|3.117681|3.492413|3.938379|6.736050|4.065223|3.578885|5.569974|4.182035|3.943006|4.642859|6.896951|8.413509|21.714081|73.516695|
|2.196593|2.550262|0.072776|2.371656|3.764179|3.395553|2.283916|2.348878|2.107824|1.887191|1.856083|2.012672|1.703593|3.016307|1.536965|5.303057|3.376156|5.647612|4.027709|4.161019|4.597592|9.121453|6.227083|5.300904|6.573490|4.509952|3.890431|4.178218|5.657707|8.352159|21.753350|16.012625|73.516695|
|17.559152|8.834985|0.173588|6.843090|10.170822|7.556487|4.161317|3.502023|2.856799|2.661354|2.925046|3.633696|2.216525|3.658126|2.030555|12.681139|5.389156|8.714452|4.161388|3.387240|2.787841|3.487484|2.813452|3.436867|2.166408|2.040600|1.778221|1.649151|1.709612|1.940083|2.670145|3.215511|3.755811|0.500000|
|17.615611|8.888060|0.212385|7.052442|12.665956|6.686047|3.820502|3.100873|2.603449|2.522454|2.871701|3.594645|2.118681|3.449655|1.992057|10.099468|4.658288|8.425673|3.490421|2.970917|2.444610|3.115842|2.469446|3.017905|1.958148|1.823034|1.610104|1.519463|1.591731|1.797006|2.525659|3.087656|3.560097|0.300273|0.500000|
|17.607656|8.874086|0.214559|5.531627|8.640382|5.927744|3.343075|2.876569|2.402682|2.258312|2.468215|2.994581|1.921351|3.194233|1.783159|12.516998|6.467869|12.319686|4.489207|3.856267|2.999690|3.666375|2.845131|3.533746|2.249175|2.083961|1.810812|1.691941|1.773143|2.027463|2.830351|3.446215|3.957916|0.299857|0.300433|0.500000|
|5.344914|7.624642|0.162374|9.552858|10.906994|26.086079|9.327345|7.655246|4.933979|4.070684|4.294293|5.740447|3.103608|5.105768|2.642661|16.191137|5.790957|7.985465|5.096210|3.622500|3.133056|4.331068|3.958288|5.218923|2.642553|2.415492|2.076347|1.937590|2.043276|2.367459|3.302365|3.834279|4.893003|0.153900|0.125763|0.122992|0.500000|
|3.342035|4.021125|0.097041|4.846237|7.094471|10.051942|8.883793|17.696159|8.964263|5.638015|4.976906|5.635916|4.133213|7.063293|3.202951|8.047589|3.646173|5.384538|3.688770|2.864215|2.703998|3.899433|3.633232|4.132448|2.512086|2.358692|2.070565|1.933677|2.009854|2.275106|3.109905|3.589735|4.590319|0.098742|0.084255|0.081783|0.235503|0.500000|
|2.435804|2.755261|0.069848|3.284782|5.371626|5.747941|5.633908|8.948363|17.755599|8.940853|5.674802|4.946533|7.177522|13.803308|4.579257|5.136522|2.491146|3.903398|2.515424|2.108905|2.050265|2.969322|2.617020|2.779124|2.011532|1.929383|1.759078|1.670402|1.718648|1.880272|2.567246|3.023233|3.720791|0.071219|0.064384|0.060816|0.116645|0.215953|0.500000|
|2.617773|2.891614|0.075619|3.762851|7.256501|5.674076|5.679394|4.980311|5.655218|8.892908|17.735646|9.024526|6.874476|8.559808|7.215420|4.736785|2.268423|3.747529|2.101075|1.801909|1.675013|2.350618|1.963844|2.196734|1.574883|1.488848|1.366438|1.318566|1.374257|1.500563|2.109630|2.561787|3.032118|0.073896|0.074647|0.063482|0.098374|0.107959|0.124326|0.500000|
|3.838401|4.444701|0.113727|6.867610|15.107791|9.523414|8.910254|5.640164|4.952611|5.621351|8.920819|17.834071|4.077737|5.934325|3.816433|6.677382|3.020431|4.970943|2.642030|2.200316|1.972970|2.730411|2.292267|2.696873|1.778648|1.657708|1.495004|1.434416|1.507176|1.675824|2.375589|2.873673|3.441469|0.105563|0.111649|0.088137|0.143122|0.123970|0.107569|0.218126|0.500000|
|2.035085|2.170989|0.056917|2.618893|4.857016|3.933082|3.627186|3.662389|4.543512|6.604990|6.416478|4.445160|8.838907|11.031754|17.552938|3.684478|1.820530|3.019595|1.738818|1.525965|1.451584|2.037401|1.682555|1.815165|1.393658|1.339643|1.247059|1.204027|1.240342|1.332880|1.849992|2.256243|2.623235|0.058382|0.057453|0.050727|0.072912|0.085503|0.114489|0.217656|0.111012|0.500000|
|1.784803|1.918929|0.050801|2.254307|4.092470|3.407375|3.066708|3.256539|4.136897|5.473195|4.697839|3.501882|8.977860|13.748019|17.630948|3.327154|1.673175|2.776124|1.626630|1.440451|1.389106|1.971196|1.626438|1.723964|1.364706|1.315207|1.234679|1.198803|1.233593|1.315545|1.824121|2.226207|2.583895|0.050929|0.049815|0.045150|0.064889|0.078643|0.112704|0.142450|0.087158|0.299527|0.500000|
|1.984106|2.170517|0.057911|2.618601|4.852105|3.935091|3.629314|3.665652|4.548354|6.609795|6.416025|4.446040|8.838564|11.025455|17.553595|3.695852|1.841106|3.063908|1.760182|1.545622|1.471460|2.092127|1.732906|1.873330|1.433375|1.364742|1.272550|1.239341|1.287516|1.384802|1.942843|2.371672|2.776232|0.055872|0.055830|0.049727|0.072996|0.085578|0.114621|0.217316|0.111002|0.301785|0.299500|0.500000|
|4.322307|4.913068|0.120310|3.996095|5.710425|5.785923|3.405420|3.390756|2.757501|2.378294|2.388961|2.763878|2.033460|3.525792|1.797306|13.593996|9.067231|10.856869|17.509986|8.846867|6.839649|7.861271|6.850578|8.886289|4.164490|3.768828|2.961309|2.614887|2.729315|3.328199|4.370131|4.923356|6.198264|0.123550|0.096660|0.123327|0.147938|0.109923|0.073367|0.059156|0.073647|0.049502|0.046147|0.049406|0.500000|
|3.653238|3.816610|0.103258|3.021092|4.627015|4.028053|2.470525|2.399721|2.055894|1.851045|1.886057|2.140427|1.628913|2.823214|1.481555|8.632899|6.867645|11.755815|8.814937|17.555902|8.867938|7.681045|4.911572|5.501189|4.187801|3.749356|2.987251|2.673380|2.814640|3.423713|4.530620|5.344556|6.019082|0.098333|0.085247|0.115494|0.093246|0.073446|0.054972|0.048093|0.058836|0.040952|0.038434|0.041087|0.214399|0.500000|
|3.351516|3.775974|0.108160|3.040531|4.676397|4.057132|2.500250|2.423591|2.080141|1.877292|1.915412|2.172896|1.651610|2.858503|1.503526|8.435738|6.991366|12.728327|8.865398|17.594258|8.887204|9.575994|5.748210|6.811488|4.842269|3.894945|3.107040|2.900130|3.228482|4.138080|5.912450|6.897407|8.045813|0.087020|0.080231|0.102460|0.093266|0.073805|0.055531|0.048872|0.059764|0.041194|0.038979|0.042108|0.173887|0.302894|0.500000|
|2.793218|2.987969|0.078876|2.590970|3.980232|3.691663|2.370336|2.432567|2.116049|1.861955|1.836836|2.030962|1.658741|2.934728|1.486255|6.753723|4.538342|7.040001|6.810454|8.852206|17.422168|12.208551|6.999785|5.728685|6.692118|6.553243|4.505241|3.652242|3.670221|4.563971|5.300891|5.900934|6.824024|0.078717|0.067072|0.081989|0.087057|0.076878|0.058222|0.046494|0.054325|0.040688|0.038895|0.040846|0.201391|0.216268|0.173990|0.500000|
|2.534930|2.715918|0.074634|2.340641|3.669783|3.244658|2.095567|2.113479|1.864176|1.672248|1.665859|1.835617|1.502456|2.648125|1.364102|5.875219|4.095555|6.919512|5.521866|8.869654|17.596942|12.505047|5.687813|4.912304|7.389436|6.340860|4.611965|3.983511|4.209580|5.398905|6.366290|7.316976|7.642939|0.069249|0.062056|0.075683|0.074420|0.065130|0.051058|0.042645|0.049733|0.037288|0.035798|0.037817|0.140046|0.212724|0.216761|0.301807|0.500000|
|2.800578|3.208633|0.083417|2.959619|4.444383|4.530038|2.965113|3.211328|2.740238|2.310570|2.218721|2.443883|2.029904|3.627986|1.768204|7.471391|4.532421|6.546955|6.788012|5.739168|7.039301|12.278030|17.406445|8.828741|6.758653|5.955673|4.287567|3.648294|3.799766|4.845904|5.820360|6.050508|8.367582|0.079373|0.067670|0.077593|0.111388|0.107472|0.076587|0.054935|0.063363|0.047676|0.046066|0.048504|0.201460|0.128630|0.132513|0.208192|0.143807|0.500000|
|2.550971|3.006529|0.081422|2.827366|4.318958|4.282860|2.857385|3.069481|2.667796|2.280352|2.194099|2.398331|2.017191|3.601208|1.766962|6.699473|4.102605|6.217892|5.518329|4.922110|5.692528|12.500990|17.661052|8.893273|7.442651|5.469368|4.220366|3.947897|4.513094|6.197744|8.155577|7.772579|13.469104|0.070164|0.062994|0.070405|0.101898|0.099609|0.074447|0.054636|0.062387|0.047098|0.046111|0.049128|0.140421|0.108160|0.129007|0.143240|0.127906|0.301366|0.500000|
|3.367233|4.280911|0.121554|3.730995|5.531912|5.341944|3.279514|3.241508|2.700307|2.368049|2.388134|2.736120|2.038163|3.523256|1.814096|10.069456|6.970739|10.284396|8.807084|6.803010|5.742056|9.581801|8.929182|17.560769|4.858880|3.748108|3.027142|2.895013|3.314585|4.344999|6.679779|7.134771|11.163778|0.088014|0.081357|0.094007|0.127605|0.101287|0.071697|0.059567|0.073259|0.048902|0.046609|0.051145|0.173965|0.139210|0.199984|0.132300|0.128731|0.174050|0.218430|0.500000|
|3.696938|4.820264|0.124485|4.463974|6.276967|7.128186|4.278127|4.413513|3.459282|2.884808|2.854642|3.319155|2.411589|4.174694|2.084821|12.376030|6.865260|8.938234|8.764526|5.501448|4.913456|7.677293|8.884184|17.558301|4.199643|3.539523|2.871560|2.663861|2.904003|3.609602|5.075960|5.513808|8.001916|0.101019|0.087681|0.098269|0.190269|0.148907|0.091415|0.069105|0.085698|0.056119|0.053082|0.058065|0.215871|0.123112|0.139318|0.128613|0.108069|0.215748|0.213213|0.301651|0.500000|
|2.129208|2.281515|0.060864|2.090431|3.287959|3.038037|2.046281|2.166199|1.951948|1.717300|1.658381|1.782009|1.565546|2.821169|1.400795|4.884511|3.048633|4.880492|4.013593|4.486741|6.854265|9.652981|5.758966|4.123089|8.942305|17.741240|8.947146|5.649813|4.964548|5.691553|5.629846|6.182019|6.827652|0.060257|0.052824|0.060902|0.070097|0.068259|0.055128|0.042194|0.047172|0.038011|0.037107|0.038372|0.116039|0.112264|0.108282|0.227352|0.179473|0.179623|0.140514|0.101240|0.100326|0.500000|
|1.675225|1.778508|0.048104|1.668641|2.687842|2.409154|1.668128|1.770010|1.645290|1.472238|1.413962|1.489331|1.372904|2.496833|1.241592|3.643351|2.218430|3.674292|2.687681|2.939127|3.841142|5.649462|3.602065|2.824299|5.623584|8.944160|17.722299|8.919156|5.663832|4.995315|4.918576|5.756244|5.690066|0.047172|0.042547|0.047644|0.054089|0.054504|0.046973|0.036411|0.039526|0.033564|0.033268|0.034044|0.075804|0.076006|0.076341|0.112630|0.110534|0.104938|0.098786|0.073659|0.071792|0.216650|0.500000|
|1.512967|1.624350|0.044748|1.536223|2.502670|2.200794|1.535933|1.617803|1.519107|1.376235|1.326407|1.389361|1.292955|2.348093|1.179205|3.265907|1.990704|3.364528|2.335902|2.544094|3.140747|4.889919|3.126651|2.535808|4.900166|5.636628|8.893232|17.738206|8.936122|5.666656|5.705375|7.067086|6.215813|0.041962|0.038881|0.042928|0.048735|0.049063|0.043257|0.034393|0.037041|0.031695|0.031697|0.032617|0.063464|0.064921|0.069553|0.085087|0.091784|0.084934|0.090961|0.069404|0.064657|0.124189|0.214206|0.500000|
|1.626598|1.783204|0.049995|1.679309|2.733880|2.390253|1.655588|1.724535|1.605982|1.459584|1.418864|1.497443|1.360251|2.448598|1.242884|3.584292|2.218462|3.790451|2.586098|2.827210|3.391785|5.678118|3.554129|2.920934|5.612903|4.966681|5.653907|8.888211|17.762971|8.964264|10.046148|13.316318|9.480505|0.044378|0.041836|0.046169|0.052825|0.052047|0.045244|0.036779|0.040091|0.033276|0.033227|0.034728|0.067437|0.069885|0.080884|0.085768|0.098580|0.089511|0.107919|0.084022|0.073106|0.107792|0.124092|0.213885|0.500000|
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