Version2.0
2020-08-01T04:27:06Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
12-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)[C@@H](c1ccccc1)NC(=O)Nc2ccc(cc2)C(=O)NC3CCCC3 C59351109
RHF
6-31G(d)
(6D,7F)
CC(C)[C@@H](c1ccccc1)NC(=O)Nc2ccc(cc2)C(=O)NC3CCCC3
C01[X(C23H29N3O2)]
165
C1
478
CC([C@@H](c1ccccc1)NC(=O)Nc1ccc(cc1)C(=O)NC1CCCC1)C
CC([C@@H](c1ccccc1)NC(=O)Nc1ccc(cc1)C(=O)NC1CCCC1)C
CC(C)[C@H](NC(=O)Nc1ccc(cc1)C(=O)NC2CCCC2)c3ccccc3
InChIKey=RIYRXHUEJNOTMC-NRFANRHFSA-N
InChI=1S/C23H29N3O2/c1-16(2)21(17-8-4-3-5-9-17)26-23(28)25-20-14-12-18(13-15-20)22(27)24-19-10-6-7-11-19/h3-5,8-9,12-16,19,21H,6-7,10-11H2,1-2H3,(H,24,27)(H2,25,26,28)/t21-/m0/s1
InChI=1/C23H29N3O2/c1-16(2)21(17-8-4-3-5-9-17)26-23(28)25-20-14-12-18(13-15-20)22(27)24-19-10-6-7-11-19/h3-5,8-9,12-16,19,21H,6-7,10-11H2,1-2H3,(H,24,27)(H2,25,26,28)/t21-/m0/s1/f/h24-26H
CC(C)[C@@H](c1ccccc1)NC(=O)Nc2ccc(cc2)C(=O)NC3CCCC3
C01[X(C23H29N3O2)]
165
C01
478
CC([C@@H](c1ccccc1)NC(=O)Nc1ccc(cc1)C(=O)NC1CCCC1)C
CC([C@@H]([C]1[CH][CH][CH][CH][CH]1)NC(=O)N[C]1[CH][CH][C]([CH][CH]1)C(=O)NC1CCCC1)C
CC(C)[C@H](NC(=O)N[C]1[CH][CH][C]([CH][CH]1)C(=O)NC2CCCC2)[C]3[CH][CH][CH][CH][CH]3
InChIKey=RIYRXHUEJNOTMC-NRFANRHFSA-N
InChI=1S/C23H29N3O2/c1-16(2)21(17-8-4-3-5-9-17)26-23(28)25-20-14-12-18(13-15-20)22(27)24-19-10-6-7-11-19/h3-5,8-9,12-16,19,21H,6-7,10-11H2,1-2H3,(H,24,27)(H2,25,26,28)/t21-/m0/s1
InChI=1/C23H29N3O2/c1-16(2)21(17-8-4-3-5-9-17)26-23(28)25-20-14-12-18(13-15-20)22(27)24-19-10-6-7-11-19/h3-5,8-9,12-16,19,21H,6-7,10-11H2,1-2H3,(H,24,27)(H2,25,26,28)/t21-/m0/s1/f/h24-26H
2403.1431601540
-1200.9976869
1-A
22077.7959
102
376
478
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.11677 0.13689 0.14083 0.14308 0.19456 0.21997 0.22452 0.23252 0.23600 0.24173 0.24605 0.24899 0.26740 0.27051 0.28649 0.29214 0.29462 0.29913 0.30336 0.30368 0.31059 0.31749 0.32462 0.32627 0.32962 0.33388 0.33666 0.34141 0.34541 0.35406 0.35642 0.35774 0.36493 0.36801 0.37306 0.37730 0.37749 0.39138 0.40480 0.40963 0.41132 0.41807 0.43142 0.43550 0.43946 0.44754 0.45636 0.46625 0.47822 0.48095 0.48540 0.50319 0.50658 0.50775 0.51960 0.52679 0.53324 0.53766 0.55125 0.58058 0.59693 0.63065 0.65016 0.66543 0.68207 0.69914 0.70464 0.71689 0.72159 0.72573 0.73739 0.74406 0.74722 0.75110 0.75804 0.75994 0.76931 0.77973 0.78154 0.78635 0.78830 0.79776 0.79868 0.80379 0.81299 0.81952 0.82484 0.82843 0.83148 0.83273 0.83697 0.84010 0.84105 0.84380 0.85466 0.86525 0.87854 0.88298 0.89038 0.89967 0.90701 0.91075 0.91449 0.91921 0.93505 0.93688 0.94278 0.94290 0.96300 0.97142 0.97651 0.98994 0.99347 0.99520 1.00717 1.01386 1.03010 1.03501 1.04239 1.04859 1.06133 1.06645 1.07029 1.07959 1.08974 1.09989 1.10577 1.10828 1.10909 1.11408 1.11688 1.11977 1.12275 1.12938 1.14237 1.14530 1.15468 1.15731 1.15996 1.16123 1.16621 1.16770 1.17630 1.18229 1.18434 1.18752 1.19188 1.19864 1.20322 1.20546 1.20730 1.21120 1.21569 1.22040 1.22352 1.22699 1.23140 1.23894 1.24153 1.25262 1.25533 1.26051 1.26832 1.27380 1.27761 1.28851 1.29397 1.30814 1.32653 1.34342 1.35163 1.36671 1.37583 1.38532 1.39837 1.41078 1.42235 1.42620 1.43843 1.44275 1.44820 1.46391 1.48833 1.50140 1.50392 1.52019 1.53053 1.53918 1.55215 1.57395 1.58972 1.59743 1.61458 1.63713 1.64033 1.65362 1.67098 1.69453 1.69853 1.71245 1.72043 1.72545 1.73315 1.74789 1.75334 1.76373 1.76707 1.76882 1.78367 1.79303 1.79358 1.79805 1.80714 1.84453 1.85131 1.86078 1.88491 1.89675 1.92161 1.94915 1.98222 1.99327 2.00823 2.02902 2.03677 2.03785 2.05614 2.06768 2.08463 2.09330 2.10098 2.10361 2.10708 2.11284 2.12195 2.13979 2.14727 2.15476 2.16235 2.17156 2.17717 2.18537 2.19583 2.21264 2.21939 2.22795 2.22953 2.23941 2.24851 2.25611 2.25910 2.26543 2.29674 2.30890 2.31087 2.31864 2.32915 2.33537 2.34105 2.35756 2.37602 2.38073 2.38574 2.38959 2.40500 2.40701 2.41336 2.41442 2.42061 2.42749 2.44427 2.45332 2.46238 2.46709 2.47247 2.47946 2.48312 2.49154 2.50659 2.50769 2.52112 2.54137 2.55537 2.58309 2.58983 2.59773 2.61062 2.62180 2.62995 2.63712 2.64522 2.64825 2.66465 2.68162 2.69315 2.70284 2.71492 2.72155 2.73331 2.74292 2.76690 2.79132 2.82337 2.82845 2.84452 2.85877 2.88164 2.88518 2.89643 2.91829 2.91989 2.93500 2.94376 2.95681 2.97564 2.98073 2.99855 3.01039 3.01793 3.02180 3.03502 3.03585 3.07089 3.08255 3.09510 3.10179 3.11092 3.12230 3.13492 3.14442 3.15258 3.16202 3.18245 3.21337 3.23875 3.24269 3.26234 3.29299 3.34087 3.38212 3.40709 3.45603 3.53238 3.56917 3.59856 3.73680 3.82509 3.87542 4.46908 4.47813 4.50169 4.52957 4.53646 4.54416 4.54755 4.57885 4.60459 4.62250 4.62714 4.64602 4.70070 4.72004 4.73234 4.74501 4.75891 4.77053 4.80595 4.83467 4.88828 4.93499 5.00712 5.05864 5.06567 5.07593 5.16188 5.19969
11.51604
-3.5539 -1.9743 -1.4126
4.3040
|XX|YY|ZZ|XY|XZ|YZ|
-161.7188 -166.1098 -162.7230 -17.5264 20.2475 -3.7316
|XX|YY|ZZ|XY|XZ|YZ|
1.7984 -2.5926 0.7942 -17.5264 20.2475 -3.7316
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-5.7780 -36.2358 -14.8818 -45.6244 -69.1330 23.6635 -24.8648 4.6940 -1.8657 14.8751
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-26388.0607 -2613.0009 -1175.6320 -490.3214 525.6977 88.1879 -12.2824 31.0915 -31.2386 -4836.5520 -4559.1434 -624.7339 129.8210 65.7135 15.5486
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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|
8.4080 12.5968 29.2699 32.1395 33.1253 39.6252 48.3243 58.8343 61.9784 65.9676 77.7722 89.4270 106.6235 144.2206 147.3555 176.7963 204.7025 216.4707 249.9010 253.2800 260.8421 284.5343 302.6578 329.9953 344.3365 358.3503 383.1924 414.5628 421.7752 437.3072 455.1804 460.2626 463.6410 478.6058 507.2265 510.9496 543.3391 572.5999 582.8894 619.2634 647.5314 677.7061 679.6021 685.5603 695.6883 730.6163 777.4461 782.2436 823.5073 832.3207 844.6198 859.6681 860.5459 888.3464 912.6130 916.7720 934.0228 937.1275 937.6196 951.6078 956.6103 967.8931 981.1566 1016.6964 1030.0078 1032.0154 1045.7625 1052.3155 1059.2488 1079.1447 1089.6142 1100.3016 1100.7574 1111.8278 1112.4292 1123.6530 1126.4952 1129.4391 1132.6862 1177.9213 1182.2394 1193.9254 1206.2609 1216.8830 1223.6622 1238.2561 1265.4443 1267.3041 1289.4927 1301.6569 1306.5229 1311.8345 1321.6817 1323.2222 1326.7426 1335.7116 1347.6474 1352.2514 1386.7417 1393.4079 1412.4747 1426.6184 1433.1026 1455.7660 1457.4833 1464.3919 1472.0845 1478.9916 1483.2381 1494.6297 1509.3288 1537.3686 1545.0670 1558.4303 1562.3412 1575.7132 1623.7072 1630.7868 1634.9951 1638.5961 1644.8725 1646.0555 1648.9307 1660.1447 1670.5905 1671.6033 1679.9980 1697.5023 1711.7519 1719.0731 1785.0058 1792.5009 1811.5826 1815.4330 1929.1369 1952.0578 3175.8032 3184.1661 3193.4292 3200.2101 3207.2553 3216.4351 3232.9237 3247.4871 3255.2797 3261.1014 3264.8683 3273.4906 3276.0672 3292.0614 3292.7746 3295.5125 3313.6775 3344.1979 3347.5710 3358.0184 3368.5094 3373.9952 3379.0834 3388.8251 3411.8844 3469.7415 3844.8068 3877.7015 3882.8730
4.3263 4.5874 3.2265 4.7294 2.6663 3.4901 2.2705 7.3039 3.2071 3.9867 4.8111 4.1342 3.6215 4.5451 4.3230 4.3438 4.1015 1.2891 1.5790 3.1809 1.6247 4.4244 4.2979 4.0278 2.1473 3.7817 4.2195 3.5138 2.3704 2.8688 2.8747 3.0695 3.2005 2.8168 1.2770 2.4899 2.1549 2.1983 2.0540 3.6598 3.2156 2.9903 5.6792 5.4768 6.6052 4.6645 3.6107 1.7594 2.4137 1.6857 7.3527 3.7324 2.4640 1.5737 4.7964 3.7952 2.8254 1.3695 3.6412 2.8960 1.2516 1.6520 2.5491 1.1552 2.0476 1.5827 1.5504 1.7070 1.3705 1.5266 5.3101 1.4183 1.3824 2.8928 1.3485 2.4899 1.6545 2.2490 2.2646 3.0304 1.8217 2.8916 2.9132 2.7088 1.9800 2.1960 1.8678 2.4048 2.8324 1.6267 1.2287 1.2173 1.4842 1.9947 1.6545 1.8667 2.1326 1.3963 1.1743 2.5086 1.8091 1.4428 1.3841 1.3767 1.3601 1.4019 1.4242 1.3895 1.4272 1.4054 1.3137 1.3912 1.5415 1.3199 2.4406 1.2376 2.0063 1.0814 1.0605 1.0466 1.0953 1.1035 1.0587 1.0509 1.2307 1.9464 1.7383 1.7064 2.1058 2.4639 5.1046 3.3846 5.2269 5.0957 10.0076 7.4582 1.0843 1.0730 1.0730 1.0404 1.0407 1.0645 1.0665 1.0999 1.1023 1.0929 1.1009 1.1030 1.0921 1.0945 1.0999 1.0993 1.0867 1.0877 1.0912 1.0883 1.0926 1.0913 1.0952 1.0987 1.0938 1.0935 1.0774 1.0776 1.0778
0.0002 0.0004 0.0016 0.0029 0.0017 0.0032 0.0031 0.0149 0.0073 0.0102 0.0171 0.0195 0.0243 0.0557 0.0553 0.0800 0.1013 0.0356 0.0581 0.1202 0.0651 0.2110 0.2320 0.2584 0.1500 0.2861 0.3650 0.3558 0.2484 0.3232 0.3509 0.3831 0.4054 0.3802 0.1936 0.3830 0.3748 0.4247 0.4112 0.8269 0.7944 0.8092 1.5454 1.5166 1.8835 1.4670 1.2858 0.6343 0.9644 0.6880 3.0904 1.6252 1.0751 0.7317 2.3536 1.8794 1.4523 0.7086 1.8860 1.5451 0.6748 0.9118 1.4458 0.7035 1.2799 0.9931 0.9990 1.1137 0.9060 1.0475 3.7145 1.0116 0.9869 2.1069 0.9832 1.8523 1.2370 1.6903 1.7118 2.4774 1.5002 2.4286 2.4975 2.3633 1.7468 1.9838 1.7623 2.2756 2.7749 1.6239 1.2358 1.2342 1.5276 2.0578 1.7159 1.9622 2.2819 1.5044 1.3305 2.8697 2.1265 1.7301 1.6748 1.7190 1.7023 1.7712 1.8184 1.7908 1.8499 1.8498 1.7633 1.9373 2.1681 1.8887 3.5099 1.8105 3.1165 1.6945 1.6703 1.6557 1.7460 1.7616 1.6960 1.7064 2.0237 3.2045 2.8906 2.8970 3.6353 4.2901 9.5829 6.4074 10.1068 9.8949 21.9436 16.7444 6.4430 6.4096 6.4471 6.2778 6.3071 6.4886 6.5677 6.8346 6.8821 6.8480 6.9138 6.9637 6.9059 6.9885 7.0266 7.0344 7.0306 7.1673 7.2045 7.2306 7.3042 7.3195 7.3677 7.4341 7.5020 7.7563 9.3835 9.5465 9.5739
0.5076 0.5129 0.9435 0.7326 0.5105 0.3998 0.7677 5.2142 2.1482 9.1885 2.8060 0.9729 0.3283 1.9399 7.2302 1.1661 1.1049 1.1426 0.2869 9.5429 1.1239 9.8789 0.2453 4.7069 5.3409 3.5608 2.3136 51.5803 2.9121 6.0962 0.2135 8.1674 19.1074 7.8482 58.6109 0.5930 64.1209 45.4898 123.1061 9.0121 21.3091 3.6765 0.1418 12.3639 3.1826 3.0127 9.3066 44.7235 21.5608 6.0602 23.1097 48.6494 37.5230 1.2381 2.7899 19.5871 2.8678 9.6008 4.1434 5.2438 0.6621 35.5066 12.6479 2.0170 4.4976 15.0480 2.2257 5.3318 3.5553 1.3497 1.6690 0.5005 1.9071 0.3476 1.8933 10.7598 1.3101 3.0123 0.8183 19.7988 2.0976 7.8301 16.6064 1.7826 23.9260 18.9725 9.6447 33.1073 25.1725 6.2234 1.5349 174.1224 2.3463 15.4532 10.3869 34.0484 425.5084 18.1314 13.4421 353.2650 11.4863 39.5498 19.9578 100.7624 4.0743 75.3203 21.2725 2.7537 10.7381 2.9876 34.7860 1.2049 35.7844 0.8414 55.4850 4.6418 10.6173 0.1213 2.1652 0.4695 3.2963 1.5405 6.1956 13.7969 81.0202 12.9850 288.3224 19.1436 1213.1163 283.8534 3.8482 158.0007 2.0050 85.5275 335.0379 214.8266 26.3578 20.8656 52.3556 20.8552 45.4482 29.4148 70.6840 24.1789 0.6300 11.2066 91.7760 60.4226 25.8281 56.9223 41.6190 39.8588 7.8288 12.8067 26.6055 0.8085 23.5608 15.9812 37.1268 19.4223 2.1317 3.0904 12.2691 31.9361 19.3899
2.0098 3.2229 3.8173 2.2297 4.5995 2.4896 1.3578 0.2502 1.1849 0.8763 0.9775 0.2607 1.5941 0.8339 0.5088 3.1441 0.6176 0.6868 1.2834 0.0856 1.0850 1.0726 0.9401 1.6483 0.5758 2.8837 1.0559 1.7836 1.5318 0.4585 0.1081 0.2641 1.1379 2.0196 1.5348 0.2226 5.2977 1.0424 1.6152 1.4448 4.4684 2.7952 4.4594 3.1872 6.2222 3.6254 0.8500 0.7092 1.3782 0.5716 0.8686 4.6169 0.3180 1.7821 4.7187 11.0154 5.1347 3.4305 4.8093 28.1166 2.8551 0.7442 11.2468 0.3857 2.4991 3.7905 9.4973 6.3698 4.1685 13.8459 23.6334 1.2662 3.2883 2.7466 0.3256 1.3687 1.3998 7.6915 9.9544 6.0390 1.1375 3.8158 7.5988 3.6754 1.0400 10.7671 0.9807 21.0431 1.4173 4.9801 5.5532 37.3019 2.1763 14.6819 10.3816 2.3011 3.4990 17.5996 10.3927 97.2700 8.2915 0.6803 4.7286 19.5008 1.2518 4.6109 3.8576 8.5304 1.3437 5.3923 5.2483 16.2166 8.7918 1.5745 2.8791 1.5618 1.6350 24.6900 5.3704 20.0685 11.3866 3.5820 32.4528 0.5150 9.5445 2.1322 7.5110 1.3834 47.3831 15.8527 7.7296 7.1908 25.8093 332.0328 47.7989 44.4704 54.3404 13.0736 93.3614 0.9589 193.3029 42.6929 159.7972 27.6656 5.3457 131.8321 164.4309 103.9014 48.3368 62.2109 47.8186 80.3123 16.9223 34.0420 75.1374 68.7892 90.0126 69.3379 32.5523 257.7861 77.1914 55.5334 16.1750 70.0353 26.8011
0.7439 0.7452 0.7500 0.7484 0.7459 0.7495 0.7344 0.4894 0.7228 0.7289 0.7500 0.7411 0.7213 0.7493 0.4688 0.5099 0.1046 0.4963 0.2852 0.7317 0.5696 0.7083 0.7168 0.7295 0.4819 0.4736 0.7382 0.7460 0.7345 0.1393 0.6137 0.5130 0.4023 0.0892 0.7268 0.6979 0.2024 0.6765 0.4043 0.2543 0.3551 0.6188 0.7435 0.4714 0.6632 0.0599 0.5136 0.7389 0.7498 0.7447 0.2899 0.7362 0.5601 0.5233 0.2295 0.0297 0.3550 0.4971 0.4462 0.0676 0.7053 0.1845 0.0688 0.5092 0.7326 0.6717 0.7368 0.7086 0.2924 0.2515 0.0792 0.1100 0.7227 0.4191 0.6076 0.4254 0.5893 0.6600 0.0989 0.1754 0.7077 0.3495 0.4359 0.7411 0.7189 0.7460 0.2725 0.3623 0.4532 0.3530 0.7237 0.1775 0.7429 0.1047 0.2612 0.0833 0.5416 0.4719 0.6818 0.2568 0.3871 0.5041 0.6051 0.5766 0.3767 0.4624 0.4344 0.7500 0.5151 0.7048 0.7462 0.7482 0.5340 0.7491 0.1485 0.5580 0.6808 0.7500 0.7377 0.7500 0.6547 0.7449 0.7282 0.6598 0.5631 0.6809 0.4809 0.7178 0.4360 0.4450 0.7496 0.5704 0.6099 0.4169 0.2229 0.2813 0.4381 0.3211 0.2619 0.1491 0.0269 0.6666 0.1134 0.7416 0.7182 0.3244 0.5096 0.5596 0.7499 0.1482 0.7219 0.6153 0.2007 0.5939 0.3381 0.6870 0.6562 0.3254 0.4357 0.1068 0.2290 0.2230 0.2189 0.1456 0.1333
0.8532 0.8540 0.8571 0.8561 0.8545 0.8568 0.8469 0.6572 0.8391 0.8432 0.8571 0.8513 0.8381 0.8567 0.6384 0.6754 0.1893 0.6634 0.4438 0.8451 0.7258 0.8293 0.8350 0.8436 0.6504 0.6428 0.8494 0.8545 0.8469 0.2446 0.7606 0.6781 0.5738 0.1639 0.8418 0.8221 0.3367 0.8070 0.5758 0.4054 0.5241 0.7645 0.8529 0.6408 0.7975 0.1130 0.6787 0.8498 0.8570 0.8537 0.4495 0.8480 0.7181 0.6871 0.3733 0.0577 0.5240 0.6641 0.6170 0.1266 0.8272 0.3115 0.1287 0.6748 0.8457 0.8036 0.8484 0.8295 0.4525 0.4019 0.1467 0.1982 0.8390 0.5906 0.7559 0.5969 0.7416 0.7952 0.1800 0.2985 0.8289 0.5180 0.6071 0.8513 0.8365 0.8545 0.4282 0.5319 0.6237 0.5219 0.8397 0.3015 0.8525 0.1896 0.4142 0.1538 0.7027 0.6412 0.8108 0.4086 0.5581 0.6703 0.7539 0.7315 0.5473 0.6324 0.6056 0.8571 0.6800 0.8268 0.8547 0.8560 0.6963 0.8566 0.2585 0.7163 0.8101 0.8571 0.8491 0.8571 0.7914 0.8538 0.8427 0.7951 0.7205 0.8102 0.6495 0.8357 0.6073 0.6159 0.8569 0.7264 0.7577 0.5885 0.3646 0.4391 0.6092 0.4861 0.4150 0.2595 0.0524 0.8000 0.2038 0.8516 0.8360 0.4899 0.6751 0.7176 0.8571 0.2582 0.8385 0.7618 0.3343 0.7452 0.5053 0.8145 0.7924 0.4910 0.6069 0.1930 0.3726 0.3647 0.3592 0.2542 0.2353
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 6 6 1 6 6 6 6 6 6 7 6 8 7 6 6 6 6 6 6 6 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
4626.3101 35743.9085 37714.2373
0.99995 -0.01032 0.00093 0.01032 0.99994 0.00293 -0.00096 -0.00292 1.00000
1
0.01872 0.00242 0.00230
0.39010 0.05049 0.04785
12.10 18.12 42.11 46.24 47.66 57.01 69.53 84.65 89.17 94.91 111.90 128.67 153.41 207.50 212.01 254.37 294.52 311.45 359.55 364.41 375.29 409.38 435.46 474.79 495.42 515.59 551.33 596.46 606.84 629.19 654.90 662.22 667.08 688.61 729.79 735.14 781.74 823.84 838.65 890.98 931.65 975.07 977.80 986.37 1000.94 1051.19 1118.57 1125.47 1184.84 1197.52 1215.22 1236.87 1238.13 1278.13 1313.05 1319.03 1343.85 1348.32 1349.03 1369.15 1376.35 1392.58 1411.67 1462.80 1481.95 1484.84 1504.62 1514.05 1524.02 1552.65 1567.71 1583.09 1583.74 1599.67 1600.54 1616.69 1620.78 1625.01 1629.68 1694.77 1700.98 1717.79 1735.54 1750.82 1760.58 1781.57 1820.69 1823.37 1855.29 1872.79 1879.80 1887.44 1901.61 1903.82 1908.89 1921.79 1938.96 1945.59 1995.21 2004.80 2032.24 2052.59 2061.92 2094.52 2096.99 2106.93 2118.00 2127.94 2134.05 2150.44 2171.59 2211.93 2223.01 2242.23 2247.86 2267.10 2336.15 2346.34 2352.39 2357.57 2366.60 2368.31 2372.44 2388.58 2403.61 2405.06 2417.14 2442.33 2462.83 2473.36 2568.23 2579.01 2606.46 2612.00 2775.60 2808.58 4569.27 4581.30 4594.63 4604.39 4614.53 4627.73 4651.46 4672.41 4683.62 4692.00 4697.42 4709.82 4713.53 4736.54 4737.57 4741.51 4767.64 4811.55 4816.41 4831.44 4846.53 4854.43 4861.75 4875.76 4908.94 4992.18 5531.82 5579.15 5586.59
0.523617
0.549495
0.550439
0.461109
-1200.474070
-1200.448192
-1200.447248
-1200.536578
2.996143D-04
MUNgauss
RevisionA2.0
retrievium
01-Aug-2020
DUDE CC(C)[C@@H](c1ccccc1)NC(=O)Nc2ccc(cc2)C(=O)NC3CCCC3 C59351109
RHF
6-31G(d)
(6D,10F)
C1
379.225977
|X|Y|Z|
30.177068 44.509908 138.513509
57.087622
23
|36.858105|
|12.427280|36.858105|
|7.587936|12.431667|36.858105|
|7.509042|12.339660|7.506430|36.858105|
|6.849964|8.918680|6.993254|17.656064|0.500000|
|6.302124|7.381502|4.857140|12.487899|0.249275|36.858105|
|5.024157|5.158690|3.868170|7.547795|0.206558|13.723698|36.858105|
|3.968697|3.916681|3.069884|5.002318|0.134053|7.890739|13.731272|36.858105|
|3.695718|3.679063|2.869733|4.408681|0.111196|6.813327|7.930796|13.771925|36.858105|
|4.123648|4.277111|3.209213|4.983681|0.116604|7.885626|6.892869|7.962332|13.736197|36.858105|
|5.347667|6.072130|4.155239|7.474251|0.155462|13.675769|7.976230|6.896908|7.934158|13.768241|36.858105|
|4.982619|7.724058|6.517202|13.028680|0.260118|7.754528|5.550119|4.130683|3.802682|4.333344|6.064356|53.358707|
|3.873552|5.184054|4.902483|7.755408|0.211237|5.866213|5.029342|3.865676|3.448699|3.687367|4.650515|18.955546|36.858105|
|3.739153|4.641185|4.449213|6.840710|0.224497|5.460774|5.267545|3.981789|3.373360|3.422818|4.139187|11.474021|15.867343|73.516695|
|3.131138|4.043077|3.974434|5.219209|0.137263|4.408957|3.870786|3.226568|3.010904|3.245913|3.901152|11.344179|13.863371|14.892358|53.358707|
|2.578572|3.146673|3.159552|3.862162|0.106451|3.447529|3.222258|2.800963|2.610931|2.727510|3.110153|7.114434|7.616404|11.595959|18.500829|36.858105|
|2.257529|2.713802|2.746514|3.160280|0.085307|2.889027|2.685687|2.410931|2.313379|2.440549|2.725318|5.595909|5.144466|7.898768|10.887851|13.652208|36.858105|
|1.957820|2.285203|2.322763|2.610806|0.071726|2.434129|2.324001|2.129976|2.043077|2.117366|2.306703|4.364638|3.889440|6.412355|7.087531|7.903363|13.835476|36.858105|
|1.883009|2.159734|2.193945|2.486156|0.069981|2.333849|2.289722|2.105573|1.986108|2.015139|2.174119|4.030046|3.655383|6.413371|6.173271|6.800689|7.921283|13.702991|36.858105|
|2.059838|2.363382|2.392480|2.792451|0.080456|2.603316|2.597966|2.351663|2.165957|2.169397|2.357621|4.511832|4.309248|8.005271|6.989795|7.951647|6.932967|7.994871|13.723957|36.858105|
|2.420674|2.850076|2.867050|3.502977|0.101449|3.186787|3.139557|2.749389|2.496751|2.520797|2.810346|5.918652|6.262008|11.731077|10.506916|13.694510|7.931687|6.861675|7.857788|13.760821|36.858105|
|1.642213|1.847351|1.879259|2.082035|0.058692|1.979655|1.960663|1.834754|1.742612|1.756216|1.865242|3.269022|2.843188|5.050842|4.552587|4.432122|5.074069|7.698003|12.715760|7.473226|4.986680|36.858105|
|1.542433|1.732281|1.772448|1.919548|0.053671|1.822377|1.787767|1.679546|1.612333|1.637844|1.737274|3.005163|2.548881|4.452646|4.080106|3.809639|4.561548|6.783567|8.078163|5.288737|3.999130|15.819587|73.516695|
|1.567314|1.737586|1.755743|1.962602|0.055895|1.888659|1.905697|1.799937|1.697080|1.685293|1.770881|3.011893|2.607439|4.761829|4.007814|3.747928|3.960049|5.213494|7.844385|6.532028|4.441446|14.044892|15.089039|53.358707|
|1.401038|1.534945|1.551269|1.708363|0.048550|1.655535|1.674381|1.599165|1.518309|1.504435|1.566353|2.578668|2.176185|3.964383|3.280637|2.925274|3.101528|3.891550|5.022699|4.370613|3.322001|7.767847|12.201362|17.907612|36.858105|
|1.347128|1.458650|1.472666|1.620463|0.046483|1.576675|1.614536|1.548419|1.459496|1.431477|1.483122|2.403713|2.017834|3.743503|2.958667|2.570969|2.620641|3.109089|3.907864|3.751098|2.969012|5.103145|8.025421|10.464422|12.440825|36.858105|
|1.220236|1.311993|1.320471|1.443346|0.041153|1.414934|1.447384|1.402093|1.333486|1.308138|1.344607|2.123633|1.751434|3.219600|2.555358|2.169472|2.234987|2.606401|3.092512|2.926011|2.424559|3.902975|6.616582|6.940586|7.832278|12.347060|36.858105|
|1.208324|1.304908|1.307888|1.434110|0.040498|1.412157|1.434567|1.395608|1.340411|1.322351|1.355231|2.124673|1.743839|3.158460|2.579197|2.193987|2.317283|2.742420|3.175212|2.879196|2.394569|4.102824|7.265656|6.924483|7.918967|7.701342|12.256048|36.858105|
|1.324762|1.445099|1.445264|1.603799|0.045158|1.576765|1.595777|1.545033|1.482910|1.468007|1.511149|2.408931|2.002913|3.608339|3.017095|2.633392|2.828348|3.476757|4.152988|3.602966|2.889010|5.780539|9.912722|10.272977|12.434561|7.943914|7.744735|12.410060|36.858105|
|17.553541|8.805605|7.023073|5.472791|0.140915|4.724174|3.923048|3.284710|3.153178|3.524987|4.351125|5.611323|3.298239|5.624137|3.776092|2.325729|2.076920|1.817290|1.742417|1.883683|2.179757|1.534175|2.582324|1.990345|1.316379|1.266105|1.152713|1.142536|1.246736|0.500000|
|17.593996|8.712316|5.489766|6.770562|0.166049|7.027461|5.642288|4.606379|4.391766|4.960427|6.332459|6.226384|3.615892|6.212763|4.036794|2.463291|2.169655|1.890568|1.820354|1.985430|2.318596|1.594184|2.660129|2.080188|1.370230|1.319106|1.199607|1.191222|1.305128|0.301889|0.500000|
|17.524316|8.776510|6.834991|6.841193|0.204119|5.700350|5.051401|3.929592|3.486687|3.677880|4.546870|6.277606|3.810928|6.880823|4.133318|2.547113|2.206114|1.931572|1.884717|2.086465|2.449362|1.647548|2.737288|2.156362|1.416176|1.371649|1.238731|1.218229|1.331893|0.301895|0.301646|0.500000|
|8.913116|17.487300|8.919198|8.842078|0.174774|6.702578|4.596243|3.702743|3.683263|4.536740|6.583336|9.558403|4.688431|7.161204|5.316423|3.037557|2.692335|2.258209|2.100423|2.256023|2.689662|1.803219|3.030215|2.294320|1.494619|1.411581|1.276771|1.279323|1.418047|0.213061|0.212870|0.173569|0.500000|
|6.852248|8.776357|17.529412|6.819253|0.208535|4.522386|3.840685|3.022361|2.744067|2.960718|3.714466|7.890812|4.821134|8.367798|5.202840|3.128035|2.676554|2.295132|2.210293|2.449300|2.935269|1.897507|3.161635|2.432947|1.578001|1.509882|1.347841|1.324179|1.459025|0.172040|0.139469|0.202291|0.173615|0.500000|
|5.492024|8.726783|17.600693|6.797495|0.171567|4.486176|3.581361|2.884336|2.725095|3.064526|3.941460|9.946148|5.507454|8.361160|6.302767|3.586308|3.126979|2.590571|2.403987|2.600895|3.147817|2.034569|3.421373|2.551279|1.644743|1.545968|1.380870|1.372943|1.526800|0.142656|0.122276|0.139480|0.212720|0.301937|0.500000|
|6.999607|8.805044|17.547017|5.470860|0.142278|4.025806|3.300657|2.725594|2.600384|2.911769|3.645657|6.616665|3.855374|6.311518|4.493244|2.717850|2.432367|2.092898|1.975553|2.123083|2.482416|1.718635|2.909151|2.189926|1.436357|1.366594|1.234503|1.224157|1.343931|0.214129|0.142553|0.170640|0.213754|0.301678|0.301601|0.500000|
|4.774453|4.848417|3.871683|7.038576|0.230594|8.930685|17.718886|8.923805|5.648081|4.962575|5.661612|7.199674|5.159816|10.604208|5.260630|3.287520|2.689732|2.348892|2.357479|2.731700|3.320589|2.016770|3.244708|2.689626|1.730244|1.682062|1.497419|1.470140|1.632384|0.104422|0.139734|0.143637|0.114888|0.112064|0.099172|0.090907|0.500000|
|3.412192|3.310137|2.711015|4.089353|0.114912|5.630414|8.922245|17.713595|8.918715|5.653090|4.964141|4.751733|3.407321|6.446819|3.945429|2.599942|2.249112|2.024012|2.032745|2.281049|2.621075|1.790970|2.905237|2.422751|1.590150|1.555437|1.411086|1.397261|1.538561|0.080353|0.107225|0.096767|0.086283|0.075594|0.070992|0.067585|0.215813|0.500000|
|3.113751|3.061454|2.474712|3.530207|0.091037|4.920838|5.639229|8.909542|17.715960|8.901325|5.642796|4.286364|2.926915|5.126276|3.581330|2.342366|2.112159|1.895520|1.850807|2.000349|2.260181|1.645412|2.716285|2.195121|1.455772|1.404613|1.293010|1.302606|1.433680|0.076033|0.101128|0.082448|0.085741|0.066112|0.065691|0.063314|0.124154|0.214616|0.500000|
|3.591515|3.712923|2.886207|4.069899|0.096372|5.625335|4.961795|5.654238|8.906496|17.710528|8.930327|5.051787|3.193583|5.223343|3.977158|2.496051|2.291133|2.003860|1.892757|2.004791|2.291630|1.665655|2.785504|2.170454|1.434012|1.360822|1.252528|1.273374|1.409780|0.088856|0.117892|0.088414|0.113134|0.073386|0.077421|0.074435|0.107678|0.124161|0.214528|0.500000|
|5.310897|6.460969|4.429543|6.902769|0.139927|8.873140|5.651795|4.962544|5.654892|8.968111|17.691164|8.330142|4.470759|6.795218|5.307665|3.071815|2.751813|2.310190|2.140400|2.283885|2.706984|1.838192|3.073254|2.351061|1.531341|1.440792|1.309749|1.325716|1.478258|0.125645|0.166684|0.119912|0.225125|0.105005|0.118997|0.109870|0.124102|0.107681|0.124377|0.217059|0.500000|
|4.543736|6.852186|5.713185|9.103779|0.181554|6.955630|4.901557|3.895940|3.796754|4.550385|6.436845|26.025198|9.412319|10.927551|10.733081|5.002918|4.187137|3.223106|2.890662|3.130315|3.987104|2.358175|3.899491|2.929359|1.852538|1.712319|1.524044|1.539786|1.749034|0.108212|0.119575|0.112385|0.202053|0.134371|0.182601|0.126482|0.123762|0.090903|0.088026|0.111442|0.198691|0.500000|
|3.105472|4.077880|4.021767|4.961827|0.123973|4.214523|3.567461|3.030763|2.922057|3.249154|3.935570|10.880969|9.411194|10.855801|26.081672|9.399140|7.723314|4.959498|4.086694|4.307949|5.755568|3.113827|5.111639|3.689184|2.259477|2.025446|1.773291|1.807621|2.105029|0.077592|0.081777|0.081670|0.114366|0.103271|0.134024|0.094285|0.096143|0.074971|0.071248|0.082917|0.114230|0.248777|0.500000|
|2.279507|2.768482|2.798645|3.151072|0.082825|2.880031|2.612258|2.355401|2.305114|2.484129|2.789446|5.640757|4.822785|7.099756|10.050194|8.884280|17.692011|8.966877|5.643568|4.981071|5.638525|4.142172|7.022992|4.516775|2.717998|2.318622|2.024394|2.117423|2.540344|0.058697|0.060909|0.060954|0.078053|0.074082|0.089656|0.069453|0.071364|0.060401|0.058467|0.065602|0.080091|0.123090|0.237662|0.500000|
|1.804135|2.088025|2.125838|2.335071|0.063657|2.194919|2.089000|1.938006|1.883056|1.960172|2.115972|3.836609|3.275058|5.382133|5.747489|5.630546|8.941816|17.753887|8.951329|5.679126|4.949069|7.219975|13.531592|6.582250|3.838893|3.003009|2.584815|2.791294|3.539395|0.046959|0.048533|0.049211|0.057926|0.057970|0.065676|0.053950|0.058196|0.051232|0.048938|0.052162|0.059394|0.079967|0.117227|0.216152|0.500000|
|1.956968|2.202577|2.229746|2.584543|0.075681|2.431791|2.479469|2.263103|2.064673|2.037054|2.190213|4.029424|3.755406|7.287832|5.670901|5.675753|4.984118|5.660589|8.890915|17.720175|9.026738|6.834291|8.603504|9.759614|4.758850|4.308060|3.219926|3.050237|3.762868|0.049796|0.052499|0.055658|0.057966|0.064211|0.066266|0.055305|0.073449|0.061944|0.053331|0.052236|0.058452|0.076920|0.098591|0.108018|0.124402|0.500000|
|2.603691|3.038415|3.035970|3.836015|0.115755|3.468068|3.513539|3.011107|2.653700|2.634206|2.950426|6.256698|6.847929|15.228454|9.510800|8.910733|5.646340|4.955720|5.622675|8.926298|17.838529|4.069453|5.946810|5.249373|2.998615|2.791002|2.294045|2.227497|2.622954|0.064324|0.069093|0.074455|0.077775|0.088307|0.090732|0.072157|0.106912|0.080330|0.066185|0.065477|0.077423|0.111879|0.143216|0.124006|0.107623|0.218253|0.500000|
|1.631507|1.804469|1.807122|2.064029|0.059117|2.002102|2.044723|1.934858|1.809138|1.779794|1.863958|3.152846|2.761140|5.128182|4.188924|3.921339|3.952288|4.943101|7.462564|7.294097|4.873292|9.420818|10.932689|26.080539|9.087240|7.151412|4.767474|4.602025|6.458555|0.042024|0.044338|0.045973|0.048391|0.051281|0.053286|0.045753|0.059217|0.053456|0.047734|0.046503|0.050041|0.062123|0.077349|0.091082|0.121979|0.244688|0.119740|0.500000|
|1.361928|1.494066|1.523325|1.646411|0.046701|1.582421|1.587230|1.509746|1.438475|1.435016|1.500830|2.489525|2.084970|3.768865|3.153875|2.793035|3.012788|3.800283|4.717789|3.994319|3.101280|7.376309|13.611935|12.693314|17.614639|8.849411|6.786565|6.974498|8.894287|0.035721|0.036856|0.038186|0.040491|0.043005|0.045033|0.039352|0.045488|0.041522|0.038260|0.038105|0.041024|0.049812|0.060950|0.074255|0.107259|0.117366|0.077527|0.181516|0.500000|
|1.351715|1.461563|1.487964|1.616832|0.046667|1.559125|1.595119|1.519295|1.425402|1.399542|1.458033|2.391161|2.008111|3.751415|2.921507|2.526804|2.547118|2.985660|3.744086|3.683540|2.939065|4.731528|7.519574|8.998403|8.702570|17.573702|8.626170|5.664684|5.665276|0.035350|0.036592|0.038391|0.039113|0.042626|0.043374|0.038389|0.046439|0.042382|0.037983|0.036870|0.039384|0.047040|0.055424|0.062606|0.079525|0.119559|0.077606|0.170317|0.217080|0.500000|
|1.395156|1.506770|1.509775|1.688823|0.048625|1.655441|1.712451|1.648374|1.544612|1.502585|1.550577|2.493762|2.105454|3.948170|3.059378|2.654340|2.647331|3.084311|3.909972|3.933563|3.125599|4.790974|7.204191|9.891941|8.857796|17.498505|8.768850|6.268400|6.835712|0.036252|0.038074|0.039564|0.040377|0.043088|0.043830|0.038766|0.049745|0.046278|0.041337|0.039522|0.041548|0.049134|0.057638|0.064669|0.081020|0.129410|0.082827|0.221988|0.174595|0.302691|0.500000|
|1.170369|1.255759|1.271348|1.371035|0.039118|1.337281|1.363085|1.317112|1.253975|1.233874|1.271342|2.011920|1.649381|3.027426|2.398774|2.020291|2.084864|2.414787|2.819124|2.665918|2.238440|3.516648|6.149321|5.925685|6.289898|8.746165|17.567907|8.715941|5.865681|0.030831|0.031879|0.033026|0.033944|0.036092|0.036927|0.033146|0.039193|0.036768|0.033759|0.032865|0.034512|0.040104|0.046453|0.052856|0.067002|0.080879|0.059041|0.111034|0.174113|0.221819|0.176481|0.500000|
|1.192088|1.273735|1.275637|1.402160|0.040050|1.383983|1.425909|1.389989|1.320238|1.286928|1.315238|2.045661|1.680383|3.105460|2.425305|2.035050|2.068919|2.364723|2.775195|2.694421|2.277334|3.346418|5.595617|5.821765|5.770100|8.730491|17.573351|8.658562|6.019363|0.031262|0.032660|0.033682|0.034392|0.036217|0.036851|0.033155|0.041023|0.039094|0.035708|0.034223|0.035445|0.040717|0.046680|0.052277|0.064619|0.082775|0.060712|0.117485|0.138009|0.189045|0.225857|0.304290|0.500000|
|1.163205|1.256725|1.265717|1.370806|0.038612|1.343863|1.356523|1.316936|1.269785|1.259604|1.293973|2.032661|1.657363|2.982707|2.457474|2.078639|2.220222|2.628438|2.974241|2.658542|2.235071|3.843141|7.182927|6.080610|6.622869|6.064366|8.739187|17.553677|8.818914|0.030674|0.031792|0.032515|0.034313|0.035532|0.036983|0.033037|0.038527|0.036493|0.034261|0.033799|0.035341|0.041050|0.048221|0.056940|0.075694|0.077039|0.057592|0.109283|0.189773|0.138155|0.135167|0.228731|0.179138|0.500000|
|1.165884|1.253293|1.248677|1.376140|0.038768|1.366276|1.392714|1.365844|1.316864|1.294787|1.317520|2.026699|1.651909|2.989007|2.428426|2.039863|2.143246|2.489069|2.822681|2.598201|2.208660|3.482279|6.127597|5.684469|5.698471|5.788570|8.631832|17.573762|8.701350|0.030634|0.032063|0.032615|0.034205|0.035048|0.036268|0.032527|0.039514|0.038107|0.035742|0.034738|0.035741|0.040907|0.047418|0.054895|0.070320|0.075976|0.057540|0.109950|0.139842|0.124923|0.146733|0.184330|0.223017|0.303850|0.500000|
|1.362458|1.483954|1.470565|1.660454|0.046737|1.648934|1.681265|1.638544|1.571064|1.545137|1.580658|2.487820|2.074919|3.752621|3.112480|2.711713|2.868645|3.462105|4.144580|3.711117|2.999017|5.355122|8.596956|9.610106|8.861601|6.949807|6.520871|8.772658|17.500560|0.035469|0.037457|0.038053|0.040432|0.041213|0.043001|0.037865|0.047723|0.045505|0.042308|0.041154|0.042697|0.050152|0.059963|0.071280|0.095722|0.108204|0.076099|0.191709|0.174760|0.139681|0.196532|0.135823|0.159716|0.174529|0.219368|0.500000|
|1.317881|1.443986|1.444899|1.595782|0.044590|1.567300|1.571743|1.521545|1.472072|1.468868|1.513650|2.413102|1.994122|3.541365|3.042672|2.653870|2.936582|3.669260|4.190551|3.476079|2.827780|5.862790|11.080688|8.880201|8.705974|5.652421|5.606539|8.643172|17.589559|0.034531|0.036066|0.036607|0.039600|0.040268|0.042594|0.037399|0.044350|0.041823|0.039524|0.039376|0.041386|0.049087|0.059687|0.074211|0.108048|0.096887|0.070353|0.151531|0.216864|0.124898|0.138564|0.131245|0.127290|0.219720|0.193518|0.301583|0.500000|
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