Version2.1
2021-01-19T02:06:44Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
24-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@@H](c1ccc(cc1)Cl)NC(=O)CN2C(=O)[C@](NC2=O)(C)c3ccc4c(c3)OCCCO4 C14368105
RHF
6-31G(d)
(6D,7F)
C[C@@H](c1ccc(cc1)Cl)NC(=O)CN2C(=O)[C@](NC2=O)(C)c3ccc4c(c3)OCCCO4
C01[X(C23H24Cl1N3O5)]
162
C1
532
O=C(CN1C(=O)N[C@@](C1=O)(C)c1ccc2c(c1)OCCCO2)N[C@H](c1ccc(cc1)Cl)C
O=C(CN1C(=O)N[C@@](C1=O)(C)c1ccc2c(c1)OCCCO2)N[C@H](c1ccc(cc1)Cl)C
C[C@H](NC(=O)CN1C(=O)N[C@](C)(C1=O)c2ccc3OCCCOc3c2)c4ccc(Cl)cc4
InChIKey=MZKJHFVCZIVFGP-PSLXWICFSA-N
InChI=1S/C23H24ClN3O5/c1-14(15-4-7-17(24)8-5-15)25-20(28)13-27-21(29)23(2,26-22(27)30)16-6-9-18-19(12-16)32-11-3-10-31-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,25,28)(H,26,30)/t14-,23-/m0/s1
InChI=1/C23H24ClN3O5/c1-14(15-4-7-17(24)8-5-15)25-20(28)13-27-21(29)23(2,26-22(27)30)16-6-9-18-19(12-16)32-11-3-10-31-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,25,28)(H,26,30)/t14-,23-/m0/s1/f/h25-26H
C[C@@H](c1ccc(cc1)Cl)NC(=O)CN2C(=O)[C@](NC2=O)(C)c3ccc4c(c3)OCCCO4
C01[X(C23H24Cl1N3O5)]
162
C01
532
O=C(CN1C(=O)N[C@@](C1=O)(C)c1ccc2c(c1)OCCCO2)N[C@H](c1ccc(cc1)Cl)C
O=C(N[C@H]([C]1[CH][CH][C]([CH][CH]1)Cl)C)CN1C(=O)N[C@@](C1=O)(C)[C]1[CH][CH][C]2[C]([CH]1)OCCCO2
C[C@H](NC(=O)CN1C(=O)N[C@@](C)([C]2[CH][CH][C]3OCCCO[C]3[CH]2)C1=O)[C]4[CH][CH][C](Cl)[CH][CH]4
InChIKey=MZKJHFVCZIVFGP-PSLXWICFSA-N
InChI=1S/C23H24ClN3O5/c1-14(15-4-7-17(24)8-5-15)25-20(28)13-27-21(29)23(2,26-22(27)30)16-6-9-18-19(12-16)32-11-3-10-31-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,25,28)(H,26,30)/t14-,23-/m0/s1
InChI=1/C23H24ClN3O5/c1-14(15-4-7-17(24)8-5-15)25-20(28)13-27-21(29)23(2,26-22(27)30)16-6-9-18-19(12-16)32-11-3-10-31-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,25,28)(H,26,30)/t14-,23-/m0/s1/f/h25-26H
3238.0141184884
-1882.1545539
1-A
24529.7905
120
412
532
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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11.78652
3.5962 2.0279 -0.5825
4.1694
|XX|YY|ZZ|XY|XZ|YZ|
-158.0123 -186.8009 -201.3788 -5.5953 -3.6742 -5.1301
|XX|YY|ZZ|XY|XZ|YZ|
24.0517 -4.7369 -19.3148 -5.5953 -3.6742 -5.1301
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
518.5421 1.7476 -2.9152 29.1314 25.5784 89.6216 21.4301 -28.3285 -29.0727 -25.8123
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-26526.2271 -4037.4945 -2033.0467 -1217.9690 -75.2828 -10.9044 -96.4851 25.4242 -4.8076 -4808.7457 -4712.5215 -1071.6071 65.1433 87.8088 -24.5754
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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|
5.9222 9.9471 14.9107 22.6011 27.6169 40.4320 57.9471 63.5305 77.3743 92.3267 104.8999 121.2485 133.9685 151.5672 173.7793 201.3438 205.5223 218.5106 250.3846 257.9430 266.7560 273.7961 283.6564 298.1549 304.1185 319.7546 330.9368 357.9403 363.9905 369.6415 375.0803 381.7159 400.8069 427.5503 437.7341 451.6074 459.6496 460.3450 494.6956 512.5203 532.9101 546.9913 570.6131 604.1128 609.3970 640.4813 652.7989 663.9516 681.1513 697.2730 705.3407 727.7521 760.8638 777.8422 800.8175 806.3893 811.8074 829.9425 843.0798 859.5579 868.7791 897.6529 907.1700 944.7333 946.8539 947.7494 979.6426 994.3196 1003.3933 1021.2808 1026.3761 1048.2340 1053.3319 1068.4397 1079.9676 1089.3116 1089.5693 1102.7494 1111.6434 1130.1167 1141.2929 1179.9905 1193.5767 1194.9063 1196.9001 1200.6185 1207.8247 1218.4919 1232.6113 1234.9925 1261.1296 1278.5284 1281.9859 1286.9649 1306.5103 1308.6944 1329.2559 1332.4488 1350.3960 1360.6154 1367.7978 1408.1060 1414.0776 1429.4673 1433.1538 1444.0268 1464.0446 1492.3133 1505.8227 1512.0355 1529.0380 1550.0560 1555.5653 1559.7451 1562.5607 1566.5851 1568.1036 1576.9949 1587.5441 1600.0940 1613.0983 1617.5386 1630.3518 1636.0266 1640.2574 1649.0828 1652.6772 1659.9703 1675.0414 1694.9847 1704.0794 1769.7617 1777.5026 1808.9848 1819.8644 1963.6444 1988.5934 2047.4274 3197.4092 3199.1237 3209.8217 3216.6008 3219.0114 3262.3953 3268.6259 3268.9868 3283.8947 3286.3731 3291.5623 3294.7561 3309.1328 3321.8507 3322.8701 3368.2042 3372.3905 3386.8317 3400.9361 3402.7692 3411.0534 3419.3018 3878.7934 3897.5772
8.0234 6.0434 4.7080 4.2693 5.7742 6.9580 6.1876 5.6004 7.3368 4.7274 5.6221 6.1608 4.9416 3.9720 4.9105 4.7934 4.4242 4.9967 3.3949 2.3781 1.4185 1.6630 1.8879 2.8364 4.0564 3.5421 4.7892 5.6789 4.4279 3.0442 1.9540 1.7820 4.1282 5.3740 1.5319 3.6280 3.4754 3.5019 5.6253 5.0346 3.0097 3.7218 3.2550 2.2453 2.8361 3.5111 3.4660 5.0646 6.9022 7.0809 5.8560 4.2358 3.7077 5.3525 5.1884 4.4472 4.6379 5.0816 5.1789 5.2275 4.2097 4.5357 3.0689 1.5348 1.4844 1.3046 2.8115 2.3801 1.5232 1.5198 2.6139 2.4286 3.6019 2.2783 1.9244 1.3927 1.3700 1.3631 3.7043 2.6639 1.8866 2.3239 1.8741 3.0809 3.0806 2.8556 3.1915 3.7288 2.5831 2.3304 2.7296 2.1442 3.0684 2.5681 3.8160 1.1636 2.0209 2.1406 1.9000 1.4268 1.6658 2.0822 1.7422 1.6726 1.6506 1.4222 1.6790 1.5034 1.9882 1.2470 1.4043 1.5864 1.6017 1.4526 1.3418 1.5856 1.4191 1.9631 2.7370 1.4232 1.1160 2.9122 1.0849 1.0688 1.0731 1.0484 1.1164 1.1488 2.2848 2.6977 1.9770 6.1803 7.4746 5.4273 6.0621 9.9201 11.5492 11.1485 1.0694 1.0692 1.0695 1.0374 1.0378 1.0979 1.0633 1.0909 1.1048 1.0967 1.0967 1.0992 1.1021 1.1010 1.1068 1.0902 1.0910 1.0909 1.0952 1.0955 1.0948 1.0916 1.0791 1.0801
0.0002 0.0004 0.0006 0.0013 0.0026 0.0067 0.0122 0.0133 0.0259 0.0237 0.0364 0.0534 0.0523 0.0538 0.0874 0.1145 0.1101 0.1406 0.1254 0.0932 0.0595 0.0735 0.0895 0.1486 0.2210 0.2134 0.3090 0.4287 0.3456 0.2451 0.1620 0.1530 0.3907 0.5788 0.1729 0.4359 0.4326 0.4372 0.8111 0.7792 0.5036 0.6561 0.6244 0.4828 0.6205 0.8486 0.8702 1.3154 1.8868 2.0284 1.7165 1.3218 1.2646 1.9081 1.9604 1.7038 1.8008 2.0623 2.1688 2.2756 1.8720 2.1533 1.4880 0.8071 0.7841 0.6904 1.5897 1.3865 0.9035 0.9340 1.6224 1.5722 2.3546 1.5324 1.3224 0.9737 0.9583 0.9767 2.6970 2.0045 1.4478 1.9064 1.5731 2.5918 2.6001 2.4253 2.7432 3.2618 2.3123 2.0942 2.5578 2.0651 2.9712 2.5060 3.8378 1.1742 2.1039 2.2391 2.0414 1.5563 1.8362 2.4325 2.0525 2.0136 1.9975 1.7473 2.1203 1.9726 2.6562 1.6797 1.9343 2.2458 2.2835 2.0822 1.9303 2.2927 2.0560 2.8764 4.0642 2.1468 1.7109 4.4894 1.6990 1.6856 1.7010 1.6798 1.7966 1.8651 3.7771 4.5664 3.3826 11.4049 13.9142 10.4641 11.8291 22.5368 26.9089 27.5350 6.4413 6.4471 6.4924 6.3239 6.3358 6.8845 6.6932 6.8686 7.0194 6.9784 7.0009 7.0301 7.1104 7.1584 7.2004 7.2871 7.3105 7.3726 7.4638 7.4738 7.5049 7.5198 9.5659 9.6673
0.4741 0.9744 1.4739 1.4628 0.0880 0.7415 0.3597 3.7260 6.0271 1.0400 2.7062 5.5339 2.2092 1.5978 5.4174 0.1219 1.3495 6.1543 0.7265 0.8891 1.5854 0.9828 1.4934 11.2669 9.3521 8.7491 4.8486 2.2777 2.9696 11.7532 32.8394 30.5869 13.7772 15.3349 135.0650 43.1241 19.7024 17.9016 6.4322 1.1570 1.8849 9.8717 3.8893 11.2019 19.1429 9.9035 2.5413 16.4443 8.7974 3.0848 14.6397 19.4635 0.4818 18.5395 4.7509 5.5891 2.9254 3.5752 14.4517 15.1151 34.1671 24.6315 13.5510 50.3550 22.4633 6.7314 2.5127 5.2207 4.9550 11.8726 17.5386 21.9049 5.8322 3.8240 11.8255 0.2984 1.0799 0.1878 30.5105 38.1196 7.3077 23.7352 5.3766 28.3857 4.7407 128.2998 64.1843 28.5522 24.8735 36.4891 4.4231 4.4880 45.2424 0.9563 52.5915 0.0870 7.5402 16.7013 233.9611 0.8413 6.5411 28.8663 52.2394 156.7594 33.1046 3.9323 257.3276 8.6101 55.5692 1.9364 9.2749 5.3058 7.9933 4.7741 2.4437 98.7510 67.0812 26.1925 44.9960 128.1690 16.6204 671.0118 3.5344 5.4191 13.5942 5.7316 4.1347 12.4538 119.7364 189.9121 389.3978 0.2170 39.6554 12.0835 2.4870 343.0446 990.5525 150.3967 28.5236 24.5868 74.7131 23.3338 25.9181 44.0567 16.9795 3.9913 37.0380 34.6225 49.7864 71.3450 23.2327 13.1919 0.7317 11.7735 8.7518 7.4139 7.0765 2.2936 5.0500 1.0098 42.2872 72.8844
1.5468 2.1166 0.2640 6.9753 1.0380 2.3414 0.7144 0.3604 1.7056 0.2397 1.0989 1.5703 0.8003 0.6957 2.8470 0.1727 1.8138 1.4814 0.2151 2.0865 0.8050 0.2656 0.4730 0.4167 0.7171 1.2124 0.9829 1.1731 1.1816 0.4621 1.4081 1.0776 1.2642 1.2830 2.4244 2.1479 0.9340 1.0823 0.9066 1.1868 1.0666 2.1218 1.5704 0.6228 1.3120 1.1204 2.7456 2.2517 5.3643 5.8969 6.0618 2.3730 2.8148 3.8555 2.4136 6.3660 12.6901 7.0814 10.7179 4.1153 15.5347 0.9207 0.5828 1.5609 0.8331 1.8708 5.8843 3.5059 0.4258 1.2176 2.8863 4.0483 8.9309 1.6858 5.2454 0.9237 0.6970 0.0743 0.4232 6.0627 12.0054 6.8141 1.3854 7.2660 3.5563 13.2057 13.3376 0.8373 4.2603 5.4256 2.0749 4.2744 2.0911 3.9575 1.9407 3.6608 1.6314 11.4461 3.3446 3.2310 2.3892 2.0481 3.1169 11.8805 6.3999 1.5855 40.3940 2.4792 11.2948 5.0954 0.3825 1.5737 0.6819 2.2701 0.7708 2.4728 3.6345 0.4204 4.0578 10.4975 14.3262 2.0607 17.3738 13.3715 11.8956 13.9363 11.8214 6.0877 0.5963 3.2895 11.4152 4.7329 10.4683 52.8594 41.6801 6.2511 0.6797 11.7360 38.5645 35.4287 205.9638 94.9214 126.6140 79.5953 76.0801 33.4557 84.2417 32.3593 116.5599 164.6293 83.5736 39.9817 36.1064 46.6245 53.5173 68.0519 66.3745 143.0377 84.4941 49.9717 36.3211 65.7210
0.7441 0.7479 0.7282 0.7499 0.7498 0.7379 0.7205 0.6607 0.7356 0.6518 0.7230 0.4457 0.7500 0.6487 0.7066 0.7459 0.6399 0.1843 0.6332 0.1970 0.2198 0.5900 0.1879 0.7073 0.7455 0.1997 0.7384 0.7230 0.4571 0.2187 0.5822 0.1734 0.6594 0.5849 0.4335 0.2637 0.6492 0.5496 0.6630 0.3853 0.5265 0.2275 0.5169 0.6593 0.6447 0.7281 0.3578 0.2549 0.5086 0.6182 0.1633 0.1178 0.5198 0.2293 0.2475 0.3297 0.1149 0.0215 0.0628 0.2353 0.2049 0.3443 0.5478 0.7331 0.5908 0.7462 0.5352 0.4898 0.7497 0.7495 0.1000 0.6415 0.1214 0.3660 0.4917 0.7403 0.6956 0.2552 0.2462 0.5321 0.1546 0.4774 0.7468 0.7497 0.5679 0.5953 0.1068 0.4068 0.7270 0.4048 0.1535 0.0456 0.5028 0.1124 0.1832 0.2630 0.7051 0.1336 0.6680 0.7014 0.7047 0.4142 0.3293 0.2531 0.4500 0.6362 0.4039 0.6515 0.7130 0.7365 0.7494 0.6036 0.7423 0.7207 0.7310 0.4407 0.5831 0.4645 0.4757 0.6532 0.7319 0.5645 0.7431 0.7480 0.7428 0.7456 0.7488 0.7445 0.6616 0.3939 0.3494 0.7488 0.5329 0.5192 0.5533 0.5379 0.7368 0.3313 0.7175 0.7497 0.0881 0.0221 0.0429 0.6845 0.1142 0.7490 0.7463 0.4463 0.7497 0.1651 0.5500 0.7433 0.7290 0.4212 0.4849 0.4617 0.3207 0.1709 0.1691 0.2532 0.1668 0.2565
0.8533 0.8558 0.8427 0.8571 0.8570 0.8492 0.8375 0.7957 0.8477 0.7892 0.8392 0.6166 0.8571 0.7869 0.8281 0.8544 0.7804 0.3112 0.7754 0.3291 0.3604 0.7422 0.3164 0.8286 0.8542 0.3330 0.8495 0.8392 0.6274 0.3589 0.7359 0.2955 0.7947 0.7381 0.6048 0.4174 0.7873 0.7094 0.7974 0.5563 0.6898 0.3706 0.6816 0.7947 0.7839 0.8427 0.5270 0.4062 0.6743 0.7640 0.2807 0.2107 0.6840 0.3730 0.3968 0.4959 0.2061 0.0420 0.1181 0.3809 0.3401 0.5122 0.7079 0.8460 0.7428 0.8547 0.6972 0.6575 0.8570 0.8568 0.1818 0.7816 0.2165 0.5359 0.6592 0.8508 0.8205 0.4066 0.3951 0.6946 0.2679 0.6463 0.8551 0.8569 0.7244 0.7463 0.1930 0.5784 0.8419 0.5764 0.2662 0.0873 0.6692 0.2021 0.3097 0.4164 0.8271 0.2356 0.8009 0.8245 0.8267 0.5858 0.4955 0.4039 0.6207 0.7776 0.5754 0.7890 0.8325 0.8483 0.8567 0.7528 0.8521 0.8377 0.8446 0.6118 0.7367 0.6344 0.6447 0.7902 0.8452 0.7216 0.8526 0.8558 0.8524 0.8542 0.8564 0.8535 0.7963 0.5652 0.5179 0.8563 0.6953 0.6835 0.7124 0.6995 0.8484 0.4977 0.8355 0.8569 0.1620 0.0433 0.0823 0.8127 0.2050 0.8565 0.8547 0.6172 0.8570 0.2834 0.7097 0.8528 0.8433 0.5928 0.6531 0.6318 0.4857 0.2918 0.2893 0.4041 0.2860 0.4083
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
6 6 1 6 6 6 6 6 6 17 7 6 8 6 7 6 8 6 7 6 8 6 6 6 6 6 6 6 8 6 6 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
12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 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
7947.5390 40220.0906 43135.4912
0.99997 -0.00637 -0.00409 0.00626 0.99964 -0.02621 0.00425 0.02618 0.99965
1
0.01090 0.00215 0.00201
0.22708 0.04487 0.04184
8.52 14.31 21.45 32.52 39.73 58.17 83.37 91.41 111.32 132.84 150.93 174.45 192.75 218.07 250.03 289.69 295.70 314.39 360.25 371.12 383.80 393.93 408.12 428.98 437.56 460.06 476.14 515.00 523.70 531.83 539.66 549.20 576.67 615.15 629.80 649.76 661.33 662.33 711.76 737.40 766.74 787.00 820.99 869.18 876.79 921.51 939.23 955.28 980.02 1003.22 1014.83 1047.07 1094.71 1119.14 1152.20 1160.21 1168.01 1194.10 1213.00 1236.71 1249.98 1291.52 1305.22 1359.26 1362.31 1363.60 1409.49 1430.60 1443.66 1469.40 1476.73 1508.17 1515.51 1537.25 1553.83 1567.28 1567.65 1586.61 1599.41 1625.99 1642.07 1697.74 1717.29 1719.20 1722.07 1727.42 1737.79 1753.14 1773.45 1776.88 1814.48 1839.52 1844.49 1851.66 1879.78 1882.92 1912.50 1917.10 1942.92 1957.62 1967.96 2025.95 2034.54 2056.68 2061.99 2077.63 2106.43 2147.11 2166.54 2175.48 2199.94 2230.18 2238.11 2244.13 2248.18 2253.97 2256.15 2268.94 2284.12 2302.18 2320.89 2327.28 2345.71 2353.88 2359.96 2372.66 2377.83 2388.33 2410.01 2438.70 2451.79 2546.29 2557.43 2602.73 2618.38 2825.25 2861.14 2945.79 4600.36 4602.83 4618.22 4627.97 4631.44 4693.86 4702.82 4703.34 4724.79 4728.36 4735.82 4740.42 4761.10 4779.40 4780.87 4846.09 4852.12 4872.90 4893.19 4895.83 4907.75 4919.61 5580.72 5607.74
0.481378
0.508926
0.509871
0.416997
-1881.673176
-1881.645627
-1881.644683
-1881.737557
3.115009D-04
MUNgauss
RevisionA2.0
retrievium
19-Jan-2021
DUDE C[C@@H](c1ccc(cc1)Cl)NC(=O)CN2C(=O)[C@](NC2=O)(C)c3ccc4c(c3)OCCCO4 C14368105
RHF
6-31G(d)
(6D,10F)
C1
457.140449
|X|Y|Z|
55.487991 39.400439 141.061894
67.562118
26
|36.858105|
|12.448890|36.858105|
|8.955155|17.618754|0.500000|
|7.478645|12.536273|0.249238|36.858105|
|5.221116|7.550915|0.206170|13.725060|36.858105|
|3.957009|5.003563|0.133937|7.878852|13.746710|36.858105|
|3.725775|4.429273|0.111495|6.848991|7.982078|13.795962|36.858105|
|4.316716|4.990394|0.116533|7.877110|6.888994|7.927621|13.772510|36.858105|
|6.135322|7.497378|0.155524|13.686323|7.986681|6.886999|7.980240|13.768609|36.858105|
|2.798315|3.151795|0.081936|4.210239|4.769942|7.036474|10.927845|7.036198|4.771573|448.794386|
|7.701859|13.018381|0.257692|7.837495|5.546760|4.131923|3.830728|4.372651|6.157773|22.946857|53.358707|
|5.960636|7.739864|0.204040|5.182022|4.226918|3.310544|3.048613|3.343466|4.290517|19.276471|19.233409|36.858105|
|5.819781|6.793031|0.207004|4.520861|3.880238|3.046413|2.757204|2.951044|3.687101|17.727573|11.539400|15.901992|73.516695|
|4.186656|5.001059|0.130898|3.987101|3.404698|2.843112|2.696706|2.952423|3.591536|17.686759|10.724027|12.467257|14.177399|36.858105|
|3.463508|3.883953|0.107261|3.158589|2.814016|2.399321|2.265177|2.427879|2.857539|15.281418|7.097294|7.792027|12.542656|13.288775|53.358707|
|2.989991|3.395134|0.097871|2.848253|2.647774|2.280861|2.120679|2.214572|2.544330|14.506859|5.785357|5.848879|10.409693|7.703894|18.976941|36.858105|
|2.863127|3.367129|0.098742|2.909020|2.781860|2.406257|2.208093|2.265243|2.569400|15.134412|5.643316|5.363690|9.298157|6.608496|11.383232|16.018725|73.516695|
|2.601236|2.809110|0.081080|2.383350|2.231047|1.953111|1.830169|1.907390|2.162751|12.739339|4.522417|4.311708|8.187862|5.112137|11.096260|12.406373|13.868737|36.858105|
|2.771285|2.885374|0.081329|2.408036|2.198953|1.920937|1.823391|1.933157|2.215875|12.646485|4.679086|4.496057|8.532941|5.342507|11.801272|8.321602|9.807297|13.136271|53.358707|
|3.254925|3.399851|0.093088|2.773878|2.460711|2.125458|2.031995|2.192874|2.564406|13.885069|5.825795|5.879740|10.444728|7.685027|18.663731|8.328363|9.874204|8.100884|19.154139|36.858105|
|3.384699|3.382050|0.089765|2.764159|2.403020|2.087179|2.027142|2.225242|2.617341|13.858106|5.737545|5.428051|9.346094|6.633801|11.306333|5.561206|7.497739|5.433257|11.311744|15.983987|73.516695|
|2.190297|2.360236|0.067265|2.075624|1.965362|1.759349|1.665640|1.728071|1.921208|11.802390|3.752457|3.365252|6.095317|4.065521|7.733430|7.605613|11.040074|12.393293|10.532715|5.648410|7.664372|36.858105|
|2.504699|2.682212|0.079788|2.276382|2.173315|1.899767|1.757092|1.806220|2.036206|12.274685|4.111504|3.817438|7.742215|4.042515|7.482984|7.532975|11.045806|12.448448|10.425286|5.468322|7.408566|7.502550|36.858105|
|2.293625|2.500676|0.075371|2.175362|2.129465|1.878627|1.721943|1.742289|1.937003|12.130191|3.758634|3.359684|6.665511|3.502270|5.973192|6.079475|10.753980|7.516664|6.863903|4.076443|5.822766|6.198236|13.681911|36.858105|
|2.141441|2.303701|0.070173|2.023598|2.008202|1.782745|1.626419|1.631198|1.799144|11.542506|3.345331|2.898347|5.822858|2.897614|4.671398|4.315742|7.758139|5.003980|5.301062|3.275343|4.906604|4.368586|7.920084|13.802856|36.858105|
|2.150791|2.254415|0.068710|1.963023|1.934877|1.714433|1.568893|1.580417|1.748666|11.132068|3.214493|2.769892|5.692887|2.698297|4.305137|3.737339|6.413290|4.402471|5.103434|3.153607|4.839667|3.746158|6.810883|7.913783|13.745077|36.858105|
|2.323900|2.386778|0.072092|2.037674|1.969086|1.731524|1.596086|1.628319|1.821469|11.247765|3.429243|3.012582|6.329898|2.924372|4.780614|4.013329|6.477975|4.981339|6.159469|3.681284|5.641657|3.983163|7.885388|6.877735|7.970091|13.728233|36.858105|
|2.523527|2.609694|0.077813|2.194002|2.083892|1.819625|1.686670|1.739487|1.965888|11.792967|3.882651|3.546585|7.471794|3.556354|6.224989|5.331605|7.962315|7.493671|9.181516|4.969908|7.200048|5.244509|13.755584|7.981422|6.925569|7.933845|13.735522|36.858105|
|2.267219|2.263015|0.067947|1.935496|1.863249|1.644980|1.524128|1.559451|1.741955|10.778169|3.183886|2.736078|5.743105|2.605953|4.124940|3.272793|5.287675|3.893540|5.232140|3.260995|5.232754|3.225773|5.243462|4.616341|5.218981|7.923991|14.022087|8.098738|73.516695|
|1.949789|1.939343|0.057592|1.693518|1.640024|1.469043|1.370401|1.398314|1.543613|9.811465|2.717491|2.282988|4.642262|2.210894|3.451054|2.725864|4.475104|3.230671|4.343408|2.728314|4.463735|2.851902|4.115879|3.822050|4.401892|6.300607|8.037861|5.564075|24.037682|36.858105|
|1.803524|1.810319|0.054152|1.604005|1.576814|1.422382|1.320320|1.333563|1.458792|9.518121|2.504922|2.069836|4.170248|1.992431|3.045992|2.430369|4.114758|2.780274|3.624118|2.334392|3.823556|2.512784|3.509112|3.517493|4.314707|6.140409|6.137829|4.316667|13.895671|12.530379|36.858105|
|1.767960|1.811268|0.054464|1.615999|1.603953|1.449929|1.339080|1.343507|1.463829|9.671243|2.524232|2.090560|4.180534|2.032884|3.121310|2.565151|4.436473|2.930118|3.650193|2.335307|3.756947|2.692250|3.805743|4.118719|5.551650|8.039079|6.297452|4.397935|11.161491|7.488520|12.530896|36.858105|
|1.968710|2.046840|0.062459|1.810295|1.805131|1.615324|1.476710|1.476531|1.618028|10.572596|2.855298|2.391912|4.857408|2.300473|3.544402|2.978204|5.217704|3.351974|4.044913|2.593082|4.097225|2.977052|4.586880|5.248666|8.079844|14.033503|7.918464|5.206729|11.929262|6.277530|7.814170|13.515686|73.516695|
|17.566477|8.755871|0.173936|6.707953|4.616641|3.721907|3.715646|4.561718|6.598103|22.650627|9.409852|5.288803|8.642555|4.032194|4.494559|2.802341|4.737368|2.455442|3.612693|3.156397|6.019484|2.102395|2.320183|2.116997|1.966406|1.969605|2.131355|2.328330|3.706494|1.816001|1.674773|1.638969|3.208112|0.500000|
|17.556777|8.817315|0.213927|6.843955|5.253218|4.057847|3.774478|4.236305|5.658407|22.934265|7.607077|4.589153|8.301895|3.421326|3.999694|2.621857|4.523487|2.325803|3.330407|2.787150|5.105423|1.983441|2.286327|2.125720|2.021329|2.045964|2.189995|2.325379|3.844140|1.876076|1.755540|1.715250|3.383302|0.300771|0.500000|
|17.602717|8.857477|0.217432|5.487461|4.238623|3.313694|3.102508|3.491058|4.625939|19.475274|9.551986|6.434355|12.392767|4.411548|5.157726|3.232500|5.358460|2.857216|4.232684|3.669054|6.831084|2.353031|2.769633|2.482575|2.314134|2.356333|2.600167|2.848022|4.544897|2.164710|1.973947|1.915760|3.799685|0.301160|0.300563|0.500000|
|4.894662|7.017146|0.229367|8.917978|17.716490|8.960990|5.676011|4.960312|5.662494|31.641713|7.135701|4.280347|7.302522|3.393483|3.911044|2.768478|5.236607|2.331984|3.082269|2.497614|4.263870|2.036658|2.314942|2.295049|2.182588|2.098607|2.115800|2.218704|3.540894|1.742156|1.685786|1.724486|3.489022|0.115185|0.138360|0.116223|0.500000|
|3.338309|4.084612|0.114618|5.619660|8.895444|17.747439|8.931253|5.645485|4.961619|53.754228|4.739418|2.923482|4.884563|2.555903|3.005742|2.140023|4.052636|1.849250|2.450034|1.962209|3.399704|1.678771|1.818109|1.821480|1.745000|1.673926|1.672389|1.739890|2.822877|1.425825|1.393055|1.427495|2.827561|0.086692|0.096094|0.080293|0.215763|0.500000|
|3.734977|4.070697|0.096280|5.616956|4.962562|5.646868|8.925550|17.746198|8.901608|53.795202|5.092842|2.962781|4.667220|2.699188|3.058897|2.044668|3.692012|1.781393|2.473756|2.057949|3.750594|1.630969|1.678700|1.615384|1.512772|1.468664|1.516228|1.620221|2.591620|1.316234|1.253917|1.260161|2.443993|0.113467|0.101638|0.086241|0.107687|0.124283|0.500000|
|6.495763|6.924432|0.140037|8.882038|5.658095|4.959056|5.678648|8.985618|17.711824|31.679108|8.503644|4.389465|6.612347|3.737936|4.018541|2.564055|4.508113|2.195486|3.123542|2.698180|5.015680|1.949056|2.042088|1.915241|1.769335|1.728665|1.820917|1.982178|3.110373|1.551282|1.453454|1.449196|2.831193|0.223939|0.156916|0.136781|0.124102|0.107668|0.216431|0.500000|
|6.078603|8.972298|0.185626|7.568126|5.387410|4.237486|4.097910|4.834576|6.780428|24.465810|26.071436|9.394092|10.866464|7.567591|6.616054|3.975692|7.014778|3.106027|4.351344|3.974306|7.041213|2.662485|2.771370|2.560995|2.272251|2.163408|2.286798|2.584295|3.770926|1.837420|1.701093|1.721780|3.433308|0.168563|0.130802|0.149717|0.134334|0.098049|0.115885|0.195153|0.500000|
|3.732017|4.658169|0.123574|3.984110|3.516036|2.977857|2.812178|3.028572|3.595087|18.516274|9.573540|8.863290|11.020068|17.610898|12.644496|7.253313|13.026647|4.669777|6.120821|5.743029|8.832972|3.950804|3.758543|3.427099|2.833790|2.577437|2.710612|3.220782|4.260770|2.060786|1.888193|1.954100|3.940561|0.099896|0.087158|0.104909|0.097297|0.074790|0.076624|0.101028|0.207645|0.500000|
|4.114339|4.638227|0.115579|3.814290|3.179708|2.712795|2.651078|2.980070|3.627874|17.513243|9.643239|8.860731|10.963781|17.618119|12.631337|5.773717|8.837227|4.365773|6.632582|7.233461|13.064970|3.664053|3.469151|3.004351|2.537370|2.401550|2.620207|3.149559|4.245465|2.058201|1.849397|1.867079|3.690824|0.116169|0.092789|0.119152|0.085622|0.067260|0.077214|0.109270|0.206631|0.300447|0.500000|
|2.523904|2.568972|0.072034|2.174706|1.992039|1.759095|1.681434|1.783333|2.026113|11.777415|4.061231|3.732443|7.065758|4.284046|8.293860|5.859205|7.708006|8.778550|26.077913|9.346269|13.060000|6.814259|6.402642|4.429137|3.589108|3.565774|4.382005|6.302427|6.871394|3.298684|2.694488|2.667213|5.105948|0.067835|0.062649|0.078576|0.056745|0.045944|0.046936|0.058543|0.077785|0.102608|0.113851|0.500000|
|2.181116|2.350745|0.065835|2.084264|1.956155|1.760807|1.684462|1.761274|1.955537|11.956286|3.798244|3.366274|5.875275|4.268646|7.998484|7.015126|10.231488|8.789026|9.722154|5.854185|8.147016|17.562043|5.476187|4.667198|3.523949|3.107489|3.313328|4.220961|4.971898|2.500894|2.217143|2.339801|4.541473|0.058946|0.054530|0.064568|0.055630|0.046443|0.046450|0.055524|0.076283|0.116242|0.110360|0.178033|0.500000|
|2.023017|2.139314|0.060957|1.889308|1.792542|1.614493|1.533872|1.590419|1.759073|10.948681|3.330706|2.932463|5.393344|3.409265|6.181236|5.522850|8.292730|8.822854|9.366817|4.867813|6.983016|17.566086|6.858818|5.659445|4.268038|3.797402|4.101673|5.309465|5.974954|3.049938|2.647798|2.821749|5.392347|0.054103|0.051344|0.060605|0.051555|0.042931|0.041896|0.049702|0.065482|0.090815|0.087670|0.193981|0.300223|0.500000|
|2.085138|2.278607|0.065517|2.032534|1.954767|1.759877|1.656523|1.700144|1.873311|11.799210|3.585289|3.156387|5.694526|3.738258|6.661653|6.854067|11.639590|8.766054|7.634438|4.521603|6.366021|17.622826|6.820242|6.794020|4.687323|3.784802|3.788801|4.687958|5.400052|2.715214|2.464267|2.713230|5.395250|0.055331|0.052875|0.061510|0.056629|0.047012|0.044467|0.052231|0.071039|0.105265|0.092346|0.138285|0.300913|0.301128|0.500000|
|2.221497|2.465918|0.073864|2.180757|2.150719|1.910872|1.751785|1.764443|1.948229|12.385538|3.749404|3.309878|6.319615|3.554773|5.960723|6.330846|12.556813|6.964608|6.249455|3.874628|5.548942|6.508566|8.878997|17.760380|8.981899|5.652418|4.958505|5.659831|6.514853|3.155531|2.973572|3.466689|7.564889|0.057297|0.057096|0.065732|0.064243|0.051633|0.045453|0.053258|0.072113|0.100324|0.084238|0.111093|0.138144|0.154425|0.227679|0.500000|
|1.989271|2.153742|0.065660|1.926952|1.940136|1.739882|1.582717|1.572491|1.716383|11.325620|3.095678|2.619947|5.161864|2.615640|4.087512|3.715094|6.968699|4.076904|4.424182|2.824769|4.308765|3.767118|5.629973|8.903731|17.733614|8.998241|5.678453|4.980827|7.501604|3.773499|3.930875|5.269743|13.263730|0.050848|0.052612|0.058910|0.058779|0.047754|0.040528|0.046572|0.058948|0.072450|0.064050|0.083860|0.086995|0.101890|0.115997|0.215698|0.500000|
|2.637559|2.659849|0.078066|2.212746|2.067550|1.802966|1.685875|1.757770|1.999847|11.758450|3.971831|3.642456|7.694385|3.646256|6.401679|5.009731|7.215857|6.882348|10.520956|5.608464|8.343086|4.852266|8.867587|5.648920|4.985130|5.680867|9.047674|17.774346|13.409374|5.311686|3.950524|3.783740|7.515009|0.068135|0.067018|0.084108|0.060481|0.047534|0.045664|0.056680|0.073204|0.089038|0.091856|0.214987|0.114144|0.138346|0.115434|0.123810|0.108105|0.500000|
|1.851766|1.852419|0.054533|1.626175|1.571218|1.413880|1.325591|1.355464|1.492347|9.523621|2.630675|2.216189|4.437503|2.195379|3.475288|2.767862|4.514498|3.384987|4.531684|2.775087|4.515874|3.076471|4.278282|3.940962|4.422635|5.968732|7.433334|5.652107|16.527724|17.515421|8.816047|6.812243|9.940716|0.048322|0.049170|0.056799|0.046109|0.038095|0.035568|0.041781|0.049821|0.057021|0.057015|0.097765|0.074296|0.094227|0.080868|0.090610|0.104914|0.149430|0.500000|
|1.928539|1.887152|0.055662|1.648854|1.588619|1.425968|1.336822|1.369369|1.511699|9.584685|2.624958|2.184450|4.426874|2.102347|3.239581|2.494617|4.077187|2.906463|4.043984|2.594390|4.343124|2.574447|3.524414|3.218386|3.563599|4.723871|5.925924|4.648579|17.015421|17.617632|8.871575|5.487592|8.438054|0.050122|0.051782|0.059689|0.046621|0.038360|0.035919|0.042393|0.049320|0.054124|0.055013|0.086365|0.063983|0.076230|0.067487|0.075771|0.086793|0.132234|0.301354|0.500000|
|1.646435|1.645647|0.048825|1.471880|1.447439|1.316056|1.228493|1.241053|1.349793|8.917647|2.275483|1.861476|3.698480|1.805535|2.741447|2.168192|3.679030|2.470207|3.252330|2.109316|3.493772|2.286762|3.010529|3.015864|3.583651|4.681826|4.680538|3.586028|10.107084|8.928015|17.505034|8.929559|10.105730|0.042802|0.044650|0.049750|0.042738|0.035860|0.032566|0.037427|0.043236|0.047702|0.046996|0.067926|0.056682|0.067510|0.062338|0.072649|0.093167|0.093579|0.212359|0.216500|0.500000|
|1.865241|1.862217|0.056091|1.648527|1.626698|1.464268|1.353575|1.363350|1.492166|9.741942|2.540019|2.082954|4.228071|1.969644|2.965324|2.341170|3.988572|2.608060|3.425295|2.254733|3.720614|2.326032|3.245714|3.253644|3.954177|5.476395|5.473892|3.955120|12.683527|8.916397|17.559360|8.915392|12.678544|0.047802|0.050880|0.056764|0.048533|0.039900|0.035517|0.041169|0.047669|0.051805|0.050746|0.069950|0.057604|0.066902|0.063449|0.077291|0.101567|0.102090|0.173696|0.214463|0.301457|0.500000|
|1.690370|1.737235|0.051792|1.555535|1.538645|1.396406|1.296491|1.304163|1.418177|9.392110|2.450134|2.034903|4.020087|2.016854|3.131801|2.596146|4.473902|3.036294|3.744782|2.356125|3.773470|2.874098|3.925191|4.278287|5.637317|7.432545|5.966771|4.419211|9.940363|6.811018|8.815014|17.518463|16.529258|0.043851|0.045279|0.050735|0.045673|0.038138|0.034095|0.039120|0.046751|0.054021|0.051629|0.076849|0.068771|0.085535|0.080799|0.100552|0.148483|0.105102|0.202770|0.140190|0.212355|0.173678|0.500000|
|1.656346|1.699501|0.051122|1.533242|1.534587|1.396966|1.288960|1.285823|1.391339|9.368025|2.348464|1.918596|3.801206|1.859804|2.809595|2.294648|4.028531|2.555615|3.190928|2.080688|3.375785|2.382864|3.205317|3.523519|4.636806|5.926953|4.722178|3.560275|8.439275|5.487373|8.870996|17.618076|17.014357|0.042699|0.044971|0.049425|0.045891|0.038432|0.033530|0.038112|0.044691|0.050069|0.047614|0.064534|0.058332|0.068761|0.067423|0.085550|0.131123|0.086986|0.140201|0.123699|0.216504|0.214429|0.301392|0.500000|
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