Version2.0
2020-07-29T12:03:40Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
05-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@@H](C(=O)NCCNC(=O)c1ccc(cc1)NC(=O)C)n2c(=O)ccc(n2)c3ccc4c(c3)OCO4 C44391910
RHF
6-31G(d)
(6D,7F)
C[C@@H](C(=O)NCCNC(=O)c1ccc(cc1)NC(=O)C)n2c(=O)ccc(n2)c3ccc4c(c3)OCO4
C01[X(C25H25N5O6)]
177
C1
590
CC(=O)Nc1ccc(cc1)C(=O)NCCNC(=O)[C@@H](n1nc(ccc1=O)c1ccc2c(c1)OCO2)C
CC(=O)Nc1ccc(cc1)C(=O)NCCNC(=O)[C@@H](n1nc(ccc1=O)c1ccc2c(c1)OCO2)C
C[C@H](N1N=C(C=CC1=O)c2ccc3OCOc3c2)C(=O)NCCNC(=O)c4ccc(NC(C)=O)cc4
InChIKey=NRBJRXHGTYVCPD-HNNXBMFYSA-N
InChI=1S/C25H25N5O6/c1-15(24(33)26-11-12-27-25(34)17-3-6-19(7-4-17)28-16(2)31)30-23(32)10-8-20(29-30)18-5-9-21-22(13-18)36-14-35-21/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,33)(H,27,34)(H,28,31)/t15-/m0/s1
InChI=1/C25H25N5O6/c1-15(24(33)26-11-12-27-25(34)17-3-6-19(7-4-17)28-16(2)31)30-23(32)10-8-20(29-30)18-5-9-21-22(13-18)36-14-35-21/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,33)(H,27,34)(H,28,31)/t15-/m0/s1/f/h26-28H
C[C@@H](C(=O)NCCNC(=O)c1ccc(cc1)NC(=O)C)n2c(=O)ccc(n2)c3ccc4c(c3)OCO4
C01[X(C25H25N5O6)]
177
C01
590
CC(=O)Nc1ccc(cc1)C(=O)NCCNC(=O)[C@@H](n1nc(ccc1=O)c1ccc2c(c1)OCO2)C
CC(=O)N[C]1[CH][CH][C]([CH][CH]1)C(=O)NCCNC(=O)[C@@H](n1nc(ccc1=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2)C
C[C@H](N1N=C(C=CC1=O)[C]2[CH][CH][C]3OCO[C]3[CH]2)C(=O)NCCNC(=O)[C]4[CH][CH][C]([CH][CH]4)NC(C)=O
InChIKey=NRBJRXHGTYVCPD-HNNXBMFYSA-N
InChI=1S/C25H25N5O6/c1-15(24(33)26-11-12-27-25(34)17-3-6-19(7-4-17)28-16(2)31)30-23(32)10-8-20(29-30)18-5-9-21-22(13-18)36-14-35-21/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,33)(H,27,34)(H,28,31)/t15-/m0/s1
InChI=1/C25H25N5O6/c1-15(24(33)26-11-12-27-25(34)17-3-6-19(7-4-17)28-16(2)31)30-23(32)10-8-20(29-30)18-5-9-21-22(13-18)36-14-35-21/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,33)(H,27,34)(H,28,31)/t15-/m0/s1/f/h26-28H
3398.1747790004
-1682.716981
1-A
41877.6467
129
461
590
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10.09834
4.5680 5.3786 -7.3267
10.1723
|XX|YY|ZZ|XY|XZ|YZ|
-175.3334 -199.5228 -211.2173 -34.2724 26.8054 -5.1791
|XX|YY|ZZ|XY|XZ|YZ|
20.0245 -4.1650 -15.8595 -34.2724 26.8054 -5.1791
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
470.8903 68.3816 -34.2639 -85.7395 446.3245 -277.0092 29.1228 13.1299 8.1024 49.2174
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-47309.9144 -4559.5587 -1609.5103 -2312.7591 2328.0049 -161.2152 -174.2635 -21.1836 38.5946 -7528.6819 -8402.3874 -1040.0831 -414.4083 206.5062 -124.4118
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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|
6.8911 8.6144 14.6775 22.2238 27.8241 30.3936 34.4973 42.4314 54.6532 58.8505 63.8745 71.9288 79.6900 83.0098 93.5532 100.2718 131.5162 139.0036 152.4274 175.6584 204.7766 210.4163 241.0483 249.8290 257.3191 260.2579 274.7535 297.4181 309.4463 315.6698 341.3336 345.2551 364.3044 375.5051 386.4892 401.7520 419.0616 450.1543 461.4573 472.2841 489.5588 494.8084 527.9919 533.0289 561.3952 574.1048 588.5325 612.2779 617.5100 632.3191 634.9165 652.8685 654.7760 665.6481 672.4580 697.4050 705.3725 712.1613 752.1624 757.8143 777.1155 795.5188 804.7131 829.2158 846.4170 854.1293 861.8723 897.1927 900.2797 903.4489 930.3810 934.4674 941.1276 942.9922 959.0253 973.6008 982.1649 992.2931 999.3651 1045.4947 1077.6946 1081.9291 1095.8839 1104.7805 1110.9878 1118.6478 1130.1657 1131.8817 1139.8748 1140.8157 1160.6174 1166.4748 1172.1222 1182.1908 1185.8287 1216.6942 1217.2286 1222.3521 1252.0153 1259.6923 1262.5901 1267.0281 1272.3530 1286.8275 1290.6321 1303.5522 1316.8790 1342.2240 1353.4690 1355.9511 1368.6536 1378.3761 1389.5934 1404.5624 1405.8916 1434.8261 1455.8403 1459.0390 1465.1132 1482.0393 1485.5138 1529.9407 1542.2818 1550.3098 1562.6652 1574.1994 1575.7391 1580.4201 1585.4921 1604.6922 1615.1915 1627.6300 1631.5122 1636.2317 1639.9998 1664.1209 1682.2144 1683.3574 1699.6748 1713.5858 1721.2569 1740.8239 1754.2081 1788.9050 1811.9240 1815.3647 1824.9506 1838.4991 1915.1085 1947.4790 1962.9296 1989.8960 3199.9357 3214.5945 3215.0354 3231.8665 3253.8007 3273.8180 3292.6683 3311.5187 3315.8334 3335.7596 3337.7450 3341.5509 3346.7024 3356.5925 3381.5855 3394.4319 3399.0667 3403.4232 3407.6074 3413.6215 3421.2785 3468.4298 3842.4328 3869.1744 3872.1929
6.8941 5.4050 5.8799 6.4576 5.6267 1.2371 4.8074 5.5365 5.4209 4.9163 4.0922 3.6463 5.5219 4.4160 2.8747 6.0134 4.2007 4.9164 6.1524 5.3784 4.6638 3.6507 4.2838 5.4297 2.5587 1.4976 4.3351 4.7900 5.7785 4.8734 5.1672 4.9004 5.3326 5.7819 5.4473 5.2265 4.8348 4.1977 3.0371 3.3068 4.7442 4.1535 1.5957 4.5391 1.7754 1.9740 3.4844 5.1171 4.5272 3.9845 2.5905 3.4915 1.7283 2.3290 4.9942 6.6227 3.7486 3.6538 5.5423 4.3083 3.5802 5.0997 6.5364 2.1683 3.2617 3.9914 3.7242 4.4719 4.4984 5.4213 1.4648 4.3681 3.5192 1.7595 1.7090 3.2087 1.5276 1.6000 2.8252 6.2158 1.3445 1.4001 3.1550 1.9734 2.4093 2.5980 1.5828 4.7047 2.1548 1.4650 2.2342 1.7588 3.7071 4.2304 2.7859 1.8794 1.8407 1.8178 3.1015 1.9796 3.0372 1.7951 1.4861 2.0941 2.5474 2.5681 1.3566 1.0992 2.1716 3.3858 1.3378 1.8947 2.5892 2.3180 1.8551 1.6331 1.1472 1.3490 3.5300 5.9647 1.3751 1.5465 1.4881 1.4161 2.2774 1.3901 1.4493 2.1818 1.7062 3.1376 1.0624 1.0456 1.0428 1.0883 1.0593 1.0911 2.7147 2.3003 1.9604 1.1455 2.4177 1.8426 8.4777 3.4784 7.2583 5.1718 6.8873 8.9744 9.2451 9.9681 8.9797 8.7348 1.0747 1.0714 1.0405 1.0407 1.0630 1.1021 1.1037 1.0937 1.0867 1.0955 1.1100 1.1011 1.0901 1.0989 1.0941 1.0924 1.0911 1.0905 1.0922 1.0960 1.1000 1.0937 1.0807 1.0775 1.0781
0.0002 0.0002 0.0007 0.0019 0.0026 0.0007 0.0034 0.0059 0.0095 0.0100 0.0098 0.0111 0.0207 0.0179 0.0148 0.0356 0.0428 0.0560 0.0842 0.0978 0.1152 0.0952 0.1467 0.1997 0.0998 0.0598 0.1928 0.2496 0.3260 0.2861 0.3547 0.3442 0.4170 0.4803 0.4794 0.4970 0.5002 0.5012 0.3810 0.4346 0.6699 0.5992 0.2621 0.7598 0.3297 0.3833 0.7111 1.1302 1.0171 0.9386 0.6153 0.8768 0.4366 0.6080 1.3306 1.8978 1.0989 1.0918 1.8474 1.4577 1.2739 1.9015 2.4939 0.8784 1.3768 1.7156 1.6299 2.1209 2.1481 2.6071 0.7470 2.2474 1.8365 0.9218 0.9261 1.7920 0.8682 0.9282 1.6624 4.0031 0.9200 0.9657 2.2325 1.4191 1.7521 1.9155 1.1911 3.5513 1.6495 1.1233 1.7732 1.4100 3.0008 3.4834 2.3081 1.6392 1.6068 1.6002 2.8644 1.8508 2.8526 1.6979 1.4175 2.0431 2.5000 2.5711 1.3861 1.1668 2.3438 3.6677 1.4765 2.1210 2.9457 2.6943 2.1604 1.9809 1.4326 1.6919 4.4644 7.7189 1.7879 2.1328 2.0855 2.0054 3.2767 2.0296 2.1202 3.2108 2.5271 4.7602 1.6330 1.6320 1.6355 1.7166 1.6786 1.7802 4.5262 3.8405 3.3368 1.9818 4.2203 3.2900 15.3705 6.5586 14.0400 10.0421 13.5146 17.8723 19.9779 22.2745 20.3856 20.3782 6.4836 6.5229 6.3366 6.4046 6.6309 6.9597 7.0504 7.0662 7.0396 7.1824 7.2860 7.2438 7.1937 7.2946 7.3714 7.4161 7.4274 7.4423 7.4725 7.5247 7.5859 7.7519 9.4011 9.5036 9.5239
1.3217 5.7873 0.2618 1.6197 0.9778 0.9452 0.6417 1.2910 2.4815 4.6750 1.6191 0.9432 5.2931 3.0270 10.3486 5.0766 2.4355 1.8270 8.5728 1.7155 1.1842 3.0085 18.6853 1.7339 1.1346 1.0297 1.3745 1.1959 6.3915 3.8431 2.1042 2.9331 18.9798 6.6330 24.0538 21.2510 2.7613 23.0470 1.0302 14.9259 21.3024 19.8969 88.1176 14.5632 68.1543 107.0657 19.6364 2.9554 5.9043 6.5331 30.7972 16.8011 72.2693 0.1434 27.3706 1.8228 11.9746 9.5509 26.0555 4.6952 11.5512 1.0464 3.3548 2.0705 10.9324 21.3409 32.2622 20.1264 15.5343 6.8108 15.0335 13.2437 45.8194 42.9605 28.5205 1.7444 34.4448 11.7193 43.3256 2.2584 0.6311 0.5976 6.4433 24.8965 5.9355 34.7174 4.3524 56.9641 10.1359 2.1450 5.0201 7.8934 6.4953 79.9718 82.0384 11.1546 4.5527 21.7586 77.3814 19.8322 40.5861 36.4316 39.2638 9.5912 90.9312 93.0912 72.6487 0.6420 363.0737 6.6877 62.8734 55.7739 70.5290 615.4803 15.7403 7.0063 68.8606 13.3964 81.1499 245.4767 18.2886 15.3987 22.9235 9.5127 134.2235 15.9700 30.2090 1.8362 18.3736 114.0701 13.2753 8.2139 6.6497 4.1279 4.4103 3.7604 731.9005 137.8600 591.1558 0.0282 25.3808 306.5743 36.5054 201.7848 13.5875 120.5295 16.8521 294.4910 395.7366 257.0507 331.6005 295.0005 59.2836 47.4732 7.7812 24.5245 141.5993 16.8631 34.2949 7.8091 4.0114 10.0939 59.2307 9.0140 22.7906 9.0601 15.9021 4.4458 3.2393 3.6473 1.0411 1.9661 3.0284 2.3686 103.1947 18.4559 31.9956
2.1914 5.5802 3.9986 2.0021 1.1031 0.2212 2.3983 1.6994 0.4883 0.6943 0.5082 0.3377 1.0031 1.5808 0.2121 1.4920 0.3905 1.3327 1.6653 0.6329 0.6358 0.3596 0.9908 1.2502 1.1570 0.6989 1.7904 1.5561 1.4814 1.7654 1.1235 2.8608 2.0091 1.4472 0.9225 5.7535 1.9154 0.5662 0.3012 0.3423 1.5679 0.8713 3.3610 0.9882 0.5167 2.4405 2.8577 9.6789 2.9168 0.9606 1.0324 0.6210 0.8254 0.7429 4.4168 6.1376 3.8274 3.3798 15.0881 4.7222 0.8111 1.3328 5.2351 4.2853 3.5841 2.1425 4.5814 1.3504 4.4601 29.2379 2.4767 5.7083 4.9600 3.0581 3.8143 11.1409 1.0284 3.6598 3.9511 2.6725 3.2734 2.5273 3.5099 3.4840 10.6613 3.7426 1.4602 2.5490 3.3035 2.3102 9.4648 1.1577 14.9348 1.0139 11.1082 1.3807 0.5680 15.4397 5.4215 1.4778 28.0340 3.4167 8.8629 11.0603 18.3044 0.8580 9.9350 7.5104 19.1394 29.1111 11.4374 16.4588 34.1164 68.0325 1.6335 13.4014 15.5389 2.0568 35.5231 71.2203 8.3957 8.4435 19.4136 0.9953 9.4142 2.7137 1.5004 42.1663 42.6520 89.4643 13.8470 21.5850 22.8036 17.7088 8.9703 7.6893 8.7004 6.6263 9.8985 28.7734 6.3386 7.0460 225.0624 18.1230 6.3018 268.3760 235.1881 102.6845 26.3743 36.0095 3.9293 22.0204 74.7610 76.9604 118.7554 119.2078 201.1631 63.1821 92.2416 30.2307 48.2270 19.6220 157.7100 92.8407 65.1953 23.9932 96.0435 54.3377 62.4444 35.0081 58.2037 96.6626 149.7648 63.7058 43.8742 29.6362 60.1396
0.7471 0.7496 0.7499 0.7322 0.7376 0.7092 0.7231 0.7492 0.5453 0.6373 0.7266 0.7459 0.5956 0.6989 0.6094 0.7443 0.7366 0.6574 0.6547 0.4862 0.7117 0.4677 0.5826 0.4426 0.4182 0.7440 0.3912 0.7108 0.1407 0.7179 0.6866 0.6803 0.6519 0.5895 0.6935 0.6777 0.7488 0.1884 0.4853 0.2881 0.7482 0.6972 0.4224 0.2003 0.6747 0.7349 0.7340 0.3587 0.3067 0.4513 0.6599 0.1444 0.7452 0.7321 0.7143 0.7496 0.3018 0.5768 0.1783 0.1147 0.7341 0.6885 0.2943 0.1429 0.7500 0.7470 0.7144 0.3435 0.6620 0.0773 0.4539 0.2819 0.5994 0.3145 0.7495 0.0893 0.5482 0.2247 0.2192 0.1869 0.5946 0.6712 0.7500 0.2215 0.0063 0.6175 0.5037 0.3710 0.7476 0.7480 0.2122 0.7388 0.2027 0.7443 0.0618 0.6545 0.5277 0.2632 0.7441 0.2393 0.2775 0.7499 0.7359 0.3362 0.2257 0.4403 0.1639 0.7425 0.1536 0.2183 0.0785 0.5472 0.4620 0.2032 0.7457 0.5023 0.7499 0.6201 0.1384 0.3227 0.4798 0.4233 0.2632 0.7106 0.4783 0.2642 0.4050 0.2733 0.3295 0.4028 0.7435 0.7500 0.7448 0.5896 0.7352 0.6518 0.4216 0.7024 0.5965 0.4745 0.5467 0.2113 0.1448 0.3843 0.2186 0.4384 0.4734 0.3005 0.5201 0.2366 0.1190 0.1989 0.2868 0.1164 0.0139 0.0624 0.1612 0.7499 0.7195 0.6575 0.2547 0.2143 0.5382 0.5653 0.4662 0.7492 0.1970 0.6273 0.6748 0.4243 0.3300 0.1558 0.1690 0.2349 0.1803 0.1633 0.1603
0.8553 0.8569 0.8571 0.8454 0.8490 0.8299 0.8393 0.8566 0.7058 0.7785 0.8417 0.8545 0.7465 0.8228 0.7573 0.8534 0.8484 0.7933 0.7913 0.6543 0.8316 0.6373 0.7362 0.6136 0.5898 0.8532 0.5624 0.8310 0.2467 0.8358 0.8142 0.8098 0.7892 0.7418 0.8190 0.8079 0.8564 0.3171 0.6535 0.4473 0.8560 0.8216 0.5940 0.3338 0.8058 0.8472 0.8466 0.5280 0.4694 0.6219 0.7951 0.2523 0.8540 0.8453 0.8333 0.8569 0.4637 0.7316 0.3026 0.2058 0.8467 0.8155 0.4548 0.2500 0.8571 0.8552 0.8334 0.5113 0.7966 0.1435 0.6244 0.4399 0.7495 0.4785 0.8568 0.1639 0.7082 0.3670 0.3596 0.3150 0.7458 0.8032 0.8571 0.3627 0.0126 0.7635 0.6700 0.5412 0.8556 0.8558 0.3501 0.8498 0.3370 0.8534 0.1165 0.7912 0.6909 0.4167 0.8533 0.3862 0.4345 0.8571 0.8478 0.5032 0.3683 0.6114 0.2816 0.8522 0.2662 0.3584 0.1456 0.7073 0.6320 0.3378 0.8543 0.6687 0.8571 0.7655 0.2431 0.4879 0.6485 0.5948 0.4167 0.8308 0.6471 0.4179 0.5765 0.4292 0.4956 0.5743 0.8529 0.8571 0.8537 0.7418 0.8474 0.7892 0.5932 0.8252 0.7473 0.6436 0.7069 0.3489 0.2530 0.5552 0.3588 0.6096 0.6426 0.4622 0.6843 0.3826 0.2126 0.3318 0.4458 0.2085 0.0274 0.1174 0.2777 0.8571 0.8369 0.7934 0.4060 0.3530 0.6998 0.7223 0.6359 0.8566 0.3291 0.7709 0.8058 0.5958 0.4962 0.2695 0.2892 0.3804 0.3055 0.2807 0.2764
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
6 6 1 6 8 7 6 6 7 6 8 6 6 6 6 6 6 7 6 8 6 7 6 8 6 6 6 7 6 6 6 6 6 6 8 6 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 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 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
8084.6390 72149.7620 76274.7109
0.99999 -0.00448 0.00282 0.00454 0.99982 -0.01839 -0.00274 0.01840 0.99983
1
0.01071 0.00120 0.00114
0.22323 0.02501 0.02366
9.91 12.39 21.12 31.98 40.03 43.73 49.63 61.05 78.63 84.67 91.90 103.49 114.66 119.43 134.60 144.27 189.22 200.00 219.31 252.73 294.63 302.74 346.81 359.45 370.22 374.45 395.31 427.92 445.22 454.18 491.10 496.75 524.15 540.27 556.07 578.03 602.94 647.67 663.93 679.51 704.37 711.92 759.66 766.91 807.72 826.01 846.77 880.93 888.46 909.77 913.50 939.33 942.08 957.72 967.52 1003.41 1014.87 1024.64 1082.19 1090.33 1118.10 1144.57 1157.80 1193.06 1217.81 1228.90 1240.04 1290.86 1295.30 1299.86 1338.61 1344.49 1354.07 1356.76 1379.82 1400.79 1413.12 1427.69 1437.86 1504.23 1550.56 1556.65 1576.73 1589.53 1598.46 1609.48 1626.06 1628.53 1640.03 1641.38 1669.87 1678.30 1686.42 1700.91 1706.14 1750.55 1751.32 1758.69 1801.37 1812.42 1816.59 1822.97 1830.63 1851.46 1856.93 1875.52 1894.70 1931.16 1947.34 1950.91 1969.19 1983.18 1999.32 2020.85 2022.76 2064.39 2094.63 2099.23 2107.97 2132.32 2137.32 2201.24 2219.00 2230.55 2248.33 2264.92 2267.14 2273.87 2281.17 2308.79 2323.90 2341.80 2347.38 2354.17 2359.59 2394.30 2420.33 2421.98 2445.45 2465.47 2476.50 2504.66 2523.91 2573.84 2606.95 2611.90 2625.70 2645.19 2755.41 2801.99 2824.22 2863.02 4603.99 4625.08 4625.72 4649.93 4681.49 4710.29 4737.42 4764.54 4770.74 4799.41 4802.27 4807.75 4815.16 4829.39 4865.35 4883.83 4890.50 4896.77 4902.79 4911.44 4922.46 4990.30 5528.40 5566.88 5571.22
0.520330
0.551713
0.552658
0.448562
-1682.196651
-1682.165268
-1682.164323
-1682.268419
3.491397D-04
MUNgauss
RevisionA2.0
retrievium
29-Jul-2020
DUDE C[C@@H](C(=O)NCCNC(=O)c1ccc(cc1)NC(=O)C)n2c(=O)ccc(n2)c3ccc4c(c3)OCO4 C44391910
RHF
6-31G(d)
(6D,10F)
C1
491.180484
|X|Y|Z|
58.668098 35.517549 192.806016
73.788473
28
|36.858105|
|12.529666|36.858105|
|8.902528|17.661474|0.500000|
|7.519952|12.392191|0.247662|36.858105|
|6.823529|7.937038|0.167841|15.880032|73.516695|
|5.111873|7.854537|0.206099|14.121313|15.060467|53.358707|
|3.835254|5.009408|0.132846|7.776793|12.099356|17.933511|36.858105|
|3.412695|4.140477|0.115733|5.777065|9.717844|10.515879|12.480312|36.858105|
|2.749969|3.193744|0.088220|4.165620|7.402807|6.960733|7.815652|13.138866|53.358707|
|2.456602|2.739546|0.076166|3.413584|6.227368|5.310356|5.144890|7.783467|19.033977|36.858105|
|2.523736|2.751937|0.077164|3.373748|6.214366|5.051421|4.541370|6.896103|11.539040|15.864583|73.516695|
|2.078549|2.288091|0.063349|2.757701|5.037487|4.217837|3.938843|5.029185|10.678055|12.715823|14.353626|36.858105|
|1.867657|2.020956|0.056435|2.364126|4.304864|3.540363|3.129467|3.899933|7.100664|7.687037|11.981767|13.716820|36.858105|
|1.655035|1.778854|0.049531|2.045978|3.722532|3.035415|2.630849|3.099882|5.377224|5.053562|8.066485|7.866873|13.781867|36.858105|
|1.602789|1.729616|0.047787|1.991925|3.628694|2.961577|2.586508|2.928451|5.106150|4.435554|6.774202|6.808463|7.952072|13.678087|36.858105|
|1.730739|1.888756|0.051769|2.211957|4.039792|3.326473|2.993123|3.328986|6.066954|5.010367|7.141995|7.918857|6.925565|7.927678|13.674673|36.858105|
|1.976214|2.183779|0.059754|2.626385|4.807364|4.020102|3.787369|4.375237|8.913831|7.489225|9.426180|13.711473|7.987530|6.860603|7.906479|13.806083|36.858105|
|1.438416|1.541441|0.042558|1.747960|3.178882|2.573260|2.197844|2.418979|4.027686|3.343767|5.302170|4.536232|5.136639|7.721589|13.572667|7.991183|5.201609|53.358707|
|1.326968|1.411041|0.039119|1.579718|2.866234|2.306737|1.932419|2.126494|3.434636|2.851128|4.688823|3.654369|4.305506|6.249747|7.603441|5.144223|3.886910|18.945583|36.858105|
|1.321731|1.400235|0.039005|1.561330|2.828867|2.273961|1.890868|2.110049|3.375090|2.854586|4.810958|3.598386|4.485493|6.558639|6.497216|4.434906|3.598118|11.434424|15.939606|73.516695|
|1.217136|1.289752|0.035672|1.431200|2.594650|2.077840|1.721105|1.854142|2.932691|2.362564|3.906847|2.898344|3.231181|4.202776|5.034747|4.010063|3.139673|10.747218|12.573714|14.238084|36.858105|
|7.663896|12.929193|0.259400|7.751542|10.241182|8.629652|4.399588|3.497895|3.865202|2.427448|4.236959|2.089152|1.848039|1.652619|1.629590|1.788086|2.040886|1.996931|1.342821|2.353933|1.238469|53.358707|
|5.183316|7.763043|0.213583|5.835163|7.859948|7.941673|4.204008|3.361261|3.765742|2.352509|4.060161|2.046545|1.815747|1.631868|1.613719|1.769190|2.008579|1.983649|1.335217|2.338627|1.233894|18.969488|36.858105|
|4.638371|6.932722|0.228398|5.608114|7.408029|8.534368|4.464992|3.664889|4.030302|2.503981|4.326258|2.158277|1.917301|1.712061|1.680851|1.835746|2.094006|2.056133|1.384972|2.434963|1.273352|11.486726|15.721504|73.516695|
|3.984887|5.080186|0.135711|4.229318|6.240194|5.780214|3.406562|2.774380|3.253373|2.060387|3.529408|1.838663|1.642797|1.498397|1.497014|1.640655|1.833873|1.860991|1.255832|2.189823|1.171292|10.924806|13.073916|14.382264|36.858105|
|3.878229|4.572939|0.115116|3.891841|6.052865|5.054708|3.083793|2.525410|3.014191|1.928675|3.308082|1.736839|1.554899|1.426889|1.432843|1.571632|1.745637|1.790464|1.209038|2.102653|1.133131|9.625513|7.874599|9.582754|14.299095|36.858105|
|4.764278|5.334497|0.123584|4.461789|7.162745|5.347295|3.225041|2.630932|3.115072|1.999593|3.454914|1.786332|1.594567|1.456751|1.459149|1.602282|1.788891|1.817187|1.225493|2.132981|1.145792|11.427170|6.873947|8.509215|7.939966|13.140489|36.858105|
|6.875475|8.009270|0.164817|6.066237|9.421053|6.617805|3.755673|3.030036|3.478856|2.218458|3.866051|1.942932|1.725187|1.558119|1.548035|1.700175|1.921494|1.911013|1.286341|2.246927|1.193966|19.358603|7.933379|9.686502|6.931133|8.043675|14.947976|53.358707|
|3.940162|4.023004|0.095038|3.592799|6.177111|4.308778|2.744153|2.297023|2.791535|1.821746|3.152957|1.650979|1.483139|1.367016|1.376085|1.507656|1.665492|1.726674|1.167485|2.027538|1.098277|7.158936|4.474069|6.197676|5.058466|7.433034|12.801806|10.944968|36.858105|
|3.902402|3.835621|0.088996|3.631340|6.617481|4.254699|2.781474|2.337505|2.865770|1.879427|3.255429|1.705290|1.527451|1.407671|1.420004|1.560565|1.725896|1.780049|1.200640|2.081454|1.129055|6.230234|3.768381|5.455336|3.943229|5.080570|7.658333|9.095188|13.745046|36.858105|
|3.150632|3.027673|0.072610|2.920409|5.416973|3.501467|2.361181|2.038112|2.550639|1.699807|2.951187|1.563941|1.413267|1.314225|1.330151|1.454571|1.589831|1.680986|1.138574|1.971673|1.077323|4.674927|2.960202|4.457136|3.114542|3.854848|5.032198|6.139067|7.837534|13.633342|36.858105|
|2.741191|2.651325|0.065256|2.509632|4.548360|3.078254|2.078955|1.815839|2.285822|1.532317|2.662441|1.420609|1.293814|1.210442|1.225805|1.332835|1.444598|1.558967|1.061175|1.838869|1.008889|4.134917|2.720991|4.127722|2.958228|3.696570|4.499738|5.240752|6.938154|8.084506|13.941822|36.858105|
|2.752650|2.708991|0.067478|2.495272|4.395507|3.096512|2.062064|1.795710|2.246565|1.499934|2.604407|1.388222|1.266092|1.183909|1.196851|1.299014|1.408127|1.522313|1.037797|1.800869|0.986511|4.371788|2.951280|4.418848|3.348196|4.359297|5.097991|5.529274|8.051255|6.984666|7.939635|13.798671|36.858105|
|3.181481|3.208272|0.079304|2.870650|4.927338|3.552766|2.309093|1.979548|2.441359|1.612328|2.795033|1.478819|1.341820|1.247159|1.257401|1.368521|1.494687|1.590588|1.081561|1.878877|1.023543|5.481346|3.702717|5.335064|4.385195|6.276330|7.596468|7.239694|13.543050|7.872225|6.741245|7.928274|13.965656|36.858105|
|2.334525|2.294995|0.058384|2.125201|3.739253|2.678657|1.804915|1.595599|2.015029|1.356831|2.359224|1.266009|1.163122|1.094257|1.107168|1.195277|1.285196|1.416833|0.970317|1.684439|0.926639|3.620969|2.512124|3.857653|2.848243|3.541934|3.846368|4.348391|5.186031|4.683764|5.399930|8.540138|14.040371|7.768356|73.516695|
|2.158359|2.091424|0.053174|1.970225|3.527837|2.475855|1.690299|1.508956|1.921008|1.303594|2.271582|1.222232|1.126541|1.063371|1.077128|1.160429|1.242454|1.382643|0.948502|1.645834|0.908049|3.203873|2.198465|3.429630|2.416890|2.904211|3.208300|3.803877|4.212911|4.224817|5.358866|8.603481|8.602263|5.364111|24.036529|36.858105|
|2.323094|2.237967|0.056050|2.140220|3.896240|2.659877|1.824067|1.619262|2.062452|1.396949|2.431358|1.307183|1.199124|1.129377|1.145652|1.239559|1.331763|1.466470|1.002388|1.736571|0.957785|3.402613|2.284126|3.547507|2.466449|2.969208|3.420512|4.118943|4.666275|5.199120|7.751647|14.062429|8.548258|5.402552|14.923332|13.522119|73.516695|
|17.673068|8.803824|0.173821|6.896425|12.884757|6.356850|3.691231|3.240000|3.643107|2.398748|4.351150|2.050268|1.836719|1.636103|1.595209|1.730063|1.970002|1.953748|1.321477|2.331078|1.215808|9.189897|4.579291|7.076968|3.746217|3.844309|5.013269|9.902369|4.384016|4.609985|3.665395|3.076635|3.005470|3.428340|4.452656|2.339762|4.573732|0.500000|
|17.582508|8.935130|0.217667|6.838544|11.714436|6.603963|3.771172|3.548094|3.860313|2.579844|4.822297|2.156007|1.950206|1.714950|1.642994|1.761021|2.016632|1.998656|1.358414|2.419007|1.239757|7.620649|4.254619|7.235915|3.339670|3.204494|3.758422|6.780406|3.234908|3.264466|2.743735|2.410463|2.397244|2.700798|3.687514|1.944913|3.712580|0.302021|0.500000|
|17.573183|8.868201|0.212570|5.488256|8.790146|5.703773|3.241618|2.923258|3.283684|2.179196|3.975576|1.873992|1.702973|1.523149|1.476955|1.584664|1.788538|1.818285|1.239581|2.197518|1.142766|9.625347|5.097234|8.017084|4.058365|3.974012|4.803458|8.917427|3.980938|3.779901|3.090532|2.764346|2.838502|3.311563|4.308492|2.218245|4.174465|0.299860|0.300594|0.500000|
|4.804774|7.605120|0.228341|9.425619|10.872163|25.998667|8.978395|6.327843|6.084541|3.504797|5.946032|2.853744|2.439442|2.112715|2.060665|2.292729|2.725047|2.457087|1.628685|2.859979|1.472988|9.085153|7.011856|15.346495|4.800240|3.944270|3.962651|6.508691|3.111231|2.968905|2.448754|2.193684|2.247625|2.608446|3.479062|1.790909|3.376663|0.117777|0.125010|0.115069|0.500000|
|3.771286|4.682539|0.117606|7.372268|13.533413|12.551688|17.636022|8.875646|9.618922|4.923223|7.690456|3.899837|3.073673|2.613071|2.608229|3.063426|3.877068|3.025608|1.942520|3.354188|1.737456|5.715857|3.847210|6.873037|3.229609|3.041159|3.276287|5.176537|2.862279|2.991879|2.544593|2.202082|2.147807|2.380884|3.320734|1.763202|3.427037|0.105486|0.102101|0.087772|0.181166|0.500000|
|3.315734|4.296619|0.116690|5.849180|9.033755|12.605406|17.536747|8.823190|9.707785|4.728999|7.161524|3.856417|3.064351|2.623565|2.626120|3.077287|3.855659|3.053907|1.962403|3.387838|1.755652|5.543496|4.148458|7.968763|3.477602|3.101887|3.123898|4.761353|2.655468|2.647336|2.261730|2.017966|2.020384|2.266464|3.163968|1.658655|3.160056|0.088699|0.089128|0.080520|0.227005|0.301956|0.500000|
|3.314487|4.059246|0.119955|5.220755|8.261262|9.660237|8.836259|17.516377|12.321029|6.584346|11.100503|4.523587|3.708783|2.970677|2.765136|3.057993|3.876802|3.140902|2.056872|3.663189|1.795236|4.667638|3.405910|6.893273|2.783381|2.480186|2.532949|3.947178|2.189807|2.188294|1.911076|1.723975|1.723724|1.908681|2.739722|1.450521|2.740749|0.084990|0.096388|0.080456|0.183178|0.173827|0.209047|0.500000|
|3.688367|4.282383|0.117884|6.054460|11.024661|9.429331|8.873594|17.662750|12.591417|7.321164|13.539964|4.693726|3.779350|2.994607|2.785289|3.099985|3.987483|3.150389|2.055952|3.655261|1.793648|4.708303|3.200076|6.072255|2.635168|2.437134|2.597010|4.136182|2.292236|2.363738|2.068554|1.830917|1.796184|1.968703|2.833258|1.516149|2.905276|0.097693|0.110388|0.086077|0.153642|0.215491|0.173722|0.302689|0.500000|
|2.547848|2.985694|0.082588|3.796448|6.603046|6.473564|7.218553|9.087856|26.060567|9.451492|10.986789|7.483919|4.985893|3.961971|3.927561|4.864923|7.236284|4.225633|2.607579|4.486778|2.236718|3.737031|2.735619|5.214925|2.403669|2.219845|2.258628|3.375155|2.024279|2.063816|1.840468|1.659186|1.637661|1.780729|2.618896|1.400804|2.665641|0.069045|0.071722|0.062898|0.119745|0.180981|0.215381|0.205823|0.180368|0.500000|
|1.892859|2.033003|0.057241|2.357371|4.281738|3.499913|3.021713|3.852998|6.590946|7.218860|13.402384|8.971139|17.749736|8.954884|5.656281|4.981933|5.679633|5.652446|3.734190|7.213179|2.882057|2.501868|1.801611|3.398859|1.619555|1.528534|1.570160|2.324219|1.457029|1.496950|1.383952|1.268663|1.243622|1.319370|2.032573|1.106993|2.090439|0.051365|0.055498|0.048008|0.067263|0.081345|0.080847|0.104550|0.106675|0.123359|0.500000|
|1.546680|1.648512|0.046080|1.869522|3.394356|2.747345|2.328634|2.719977|4.512925|4.131842|6.986596|5.625811|8.933676|17.834480|8.904145|5.645242|4.954665|9.524423|6.833068|15.093513|4.434266|2.086120|1.514983|2.825983|1.395582|1.330435|1.356593|1.970265|1.276830|1.312207|1.230337|1.138248|1.114568|1.171106|1.838931|1.006843|1.895309|0.042401|0.044640|0.039782|0.053505|0.063998|0.064322|0.073597|0.073883|0.091526|0.215767|0.500000|
|1.659472|1.810184|0.049349|2.106582|3.846657|3.154018|2.811477|3.001156|5.262445|4.080874|5.965972|5.642464|4.977541|5.635764|8.888058|17.693831|8.955900|10.030700|4.823334|7.092545|4.062299|2.363739|1.722730|3.154285|1.615800|1.557109|1.583291|2.266246|1.499161|1.553781|1.455289|1.336413|1.300811|1.365568|2.132300|1.166227|2.215788|0.046323|0.046517|0.042363|0.060597|0.080896|0.081381|0.076563|0.077491|0.119138|0.107988|0.123976|0.500000|
|2.102592|2.350789|0.063617|2.877360|5.281192|4.452911|4.351010|4.754361|9.772031|6.846798|8.638872|8.874972|5.655680|4.946869|5.647762|8.996178|17.724239|5.760645|3.280671|5.378064|2.777803|3.015314|2.176201|4.004138|1.989008|1.897908|1.948642|2.847241|1.810702|1.882759|1.724549|1.557656|1.515579|1.613341|2.445411|1.326916|2.539407|0.058570|0.058982|0.052561|0.082801|0.127586|0.125256|0.112719|0.117325|0.237259|0.124406|0.107575|0.218137|0.500000|
|1.413820|1.517203|0.041709|1.719303|3.128377|2.529469|2.160670|2.328829|3.852584|3.097562|4.871294|4.080716|4.302561|5.748661|9.373691|7.695479|4.944286|26.067751|9.464329|10.889165|7.753434|1.981274|1.447725|2.655033|1.367070|1.320172|1.338077|1.905392|1.276052|1.317086|1.247042|1.157492|1.129050|1.177247|1.869769|1.027302|1.938493|0.039338|0.039860|0.036511|0.049300|0.061172|0.061744|0.061360|0.061607|0.083568|0.098269|0.143231|0.236447|0.117413|0.500000|
|1.205904|1.284213|0.035548|1.422547|2.565087|2.076322|1.720399|1.836697|2.901303|2.297233|3.760105|2.800368|3.042067|3.848800|4.709879|3.950727|3.090103|9.649052|8.834840|10.918891|17.551762|1.688424|1.242546|2.281574|1.184238|1.144195|1.151283|1.626624|1.102280|1.129508|1.076853|1.010668|0.990776|1.029090|1.656020|0.911048|1.705343|0.033428|0.033980|0.031502|0.041062|0.048107|0.049219|0.049548|0.048908|0.062266|0.075104|0.109206|0.114860|0.077036|0.214379|0.500000|
|1.156394|1.220265|0.033840|1.344750|2.433929|1.944516|1.595109|1.720595|2.684585|2.163983|3.634365|2.597005|2.925515|3.713806|4.138897|3.346238|2.735476|7.827405|8.973866|13.552331|17.648971|1.593774|1.167194|2.143081|1.108768|1.072538|1.083793|1.536411|1.039738|1.066975|1.019925|0.957857|0.937781|0.971949|1.569997|0.866006|1.620016|0.032035|0.032779|0.030259|0.038420|0.044556|0.045050|0.046598|0.046465|0.056452|0.074469|0.112950|0.092520|0.067752|0.150980|0.299588|0.500000|
|1.210075|1.277377|0.035152|1.419413|2.589404|2.047967|1.695749|1.813077|2.860176|2.293316|3.796225|2.792584|3.048929|3.863474|4.683900|3.905190|3.066394|9.536227|8.857836|11.039790|17.549073|1.671645|1.218113|2.222576|1.158772|1.126683|1.143680|1.620458|1.101677|1.137717|1.089691|1.019237|0.992869|1.026612|1.658259|0.916935|1.723667|0.033735|0.034195|0.031531|0.040152|0.047994|0.047863|0.048350|0.048983|0.060348|0.075497|0.110354|0.112845|0.076412|0.208743|0.301056|0.299796|0.500000|
|3.334080|4.139028|0.115796|3.591500|5.375816|5.114704|3.128142|2.601704|3.097791|1.971403|3.364753|1.776655|1.596034|1.463574|1.464706|1.600267|1.776478|1.828377|1.236779|2.156198|1.156509|7.781344|8.821036|12.999780|17.756978|8.982846|5.597952|6.787162|4.073717|3.286239|2.707750|2.624746|2.974634|3.757304|4.649986|2.229027|3.986320|0.086747|0.080420|0.094655|0.120084|0.081375|0.091005|0.073581|0.067865|0.064291|0.043672|0.037954|0.043870|0.053288|0.037339|0.032595|0.030447|0.031692|0.500000|
|3.211010|3.637580|0.093513|3.216297|5.147532|4.246098|2.694984|2.247156|2.738480|1.768930|3.026918|1.614713|1.453854|1.345558|1.357856|1.486292|1.634310|1.709018|1.156975|2.007935|1.090660|6.884981|5.591876|7.628670|9.078295|17.750327|8.696401|7.803433|6.852427|4.703347|3.779464|3.811595|4.715472|6.851453|6.968577|3.110123|5.506958|0.089476|0.075803|0.091853|0.091345|0.074366|0.076247|0.061338|0.060150|0.056426|0.039600|0.034945|0.041149|0.049252|0.035123|0.030662|0.028705|0.030156|0.213686|0.500000|
|4.445834|4.383223|0.098246|4.324411|8.174708|4.889050|3.185781|2.635841|3.200523|2.082539|3.604961|1.869910|1.660316|1.518855|1.529629|1.690205|1.888498|1.903657|1.277927|2.215217|1.195353|6.865417|3.959324|5.766188|3.911654|4.756115|7.134101|10.035846|8.965645|17.756310|8.910895|5.717909|5.012915|5.625519|6.590082|3.447886|7.408488|0.152645|0.102594|0.113705|0.092058|0.097351|0.082510|0.067489|0.074662|0.063498|0.045159|0.039147|0.046574|0.057565|0.039062|0.033144|0.031300|0.033476|0.089970|0.117148|0.500000|
|2.971085|2.823825|0.067941|2.800842|5.337159|3.355562|2.306114|2.011742|2.542011|1.706642|2.967165|1.576558|1.425945|1.328488|1.346569|1.472563|1.606001|1.703559|1.153482|1.995508|1.092278|4.195117|2.658663|4.088256|2.730335|3.247502|4.098582|5.294896|5.593054|8.814677|17.750075|8.928323|5.640719|4.885747|7.761367|4.649228|12.155117|0.096909|0.073438|0.079647|0.064396|0.069917|0.060973|0.051994|0.057139|0.050768|0.038738|0.034546|0.040974|0.048370|0.035136|0.030253|0.028708|0.030798|0.066798|0.087812|0.213136|0.500000|
|3.013152|3.086718|0.078214|2.716940|4.571616|3.424827|2.215600|1.910696|2.354434|1.556160|2.698778|1.429246|1.301578|1.211310|1.219493|1.322911|1.441465|1.545126|1.053261|1.832253|0.997565|5.333144|3.788127|5.476588|4.720373|6.813107|6.921931|6.629807|8.744852|5.594345|4.886057|5.649927|8.986336|17.746401|12.280354|4.678711|7.791234|0.087353|0.071516|0.088741|0.071180|0.062468|0.060974|0.051756|0.052462|0.047879|0.035612|0.031663|0.036639|0.043059|0.031739|0.027911|0.026357|0.027718|0.115028|0.228304|0.123359|0.106429|0.500000|
|2.115201|2.017411|0.051557|1.885408|3.380702|2.358751|1.605919|1.447045|1.839160|1.254920|2.198845|1.175276|1.088028|1.026828|1.036258|1.111300|1.188769|1.330886|0.915887|1.593568|0.876559|3.049217|2.085173|3.275750|2.262477|2.672727|2.956264|3.584885|3.761261|3.770907|4.643742|6.678743|6.674763|4.645196|16.560397|17.595472|16.564266|0.063537|0.053260|0.060968|0.047436|0.046351|0.043571|0.038767|0.040585|0.037111|0.029803|0.027081|0.030934|0.035103|0.027405|0.024387|0.023272|0.024576|0.058092|0.078329|0.087601|0.115525|0.116255|0.500000|
|1.944332|1.905084|0.048804|1.814822|3.247330|2.308224|1.592236|1.426323|1.830312|1.244955|2.163135|1.175021|1.085211|1.029066|1.045914|1.126172|1.199535|1.348073|0.925749|1.603521|0.889546|2.903119|2.020852|3.185826|2.227370|2.637073|2.833892|3.380189|3.578338|3.586444|4.410462|6.313812|6.314225|4.415804|16.589811|17.670500|16.592339|0.058081|0.049094|0.055183|0.046456|0.046119|0.043680|0.038112|0.039656|0.037231|0.029558|0.027091|0.031551|0.035563|0.027888|0.024830|0.023572|0.024974|0.057865|0.079234|0.083805|0.110829|0.111423|0.297130|0.500000|
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