Version2.0
2020-08-09T18:21:06Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
14-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)OC(=O)[C@H](NC(=O)C[NH2+][C@H](CC(=O)N)C(=O)[O-])OC(=O)[C@H](CS)N C64219597
RHF
6-31G(d)
(6D,7F)
CC(C)(C)OC(=O)[C@H](NC(=O)C[NH2+][C@H](CC(=O)N)C(=O)[O-])OC(=O)[C@H](CS)N
C01[X(C15H26N4O8S1)]
156
C1
476
SC[C@@H](C(=O)O[C@H](C(=O)OC(C)(C)C)NC(=O)C[NH2+][C@@H](C(=O)[O-])CC(=O)N)N
SC[C@@H](C(=O)O[C@H](C(=O)OC(C)(C)C)NC(=O)C[NH2+][C@@H](C(=O)[O-])CC(=O)N)N
CC(C)(C)OC(=O)[C@H](NC(=O)C[NH2+][C@H](CC(N)=O)C([O-])=O)OC(=O)[C@@H](N)CS
InChIKey=LNYFEZXSOJLRGQ-VAOFZXAKSA-N
InChI=1S/C15H26N4O8S/c1-15(2,3)27-14(25)11(26-13(24)7(16)6-28)19-10(21)5-18-8(12(22)23)4-9(17)20/h7-8,11,18,28H,4-6,16H2,1-3H3,(H2,17,20)(H,19,21)(H,22,23)/t7-,8+,11+/m0/s1
InChI=1/C15H26N4O8S/c1-15(2,3)27-14(25)11(26-13(24)7(16)6-28)19-10(21)5-18-8(12(22)23)4-9(17)20/h7-8,11,18,28H,4-6,16H2,1-3H3,(H2,17,20)(H,19,21)(H,22,23)/t7-,8+,11+/m0/s1/f/h18-19H,17H2
CC(C)(C)OC(=O)[C@H](NC(=O)C[NH2+][C@H](CC(=O)N)C(=O)[O-])OC(=O)[C@H](CS)N
C01[X(C15H26N4O8S1)]
156
C01
476
SC[C@@H](C(=O)O[C@H](C(=O)OC(C)(C)C)NC(=O)C[NH2+][C@@H](C(=O)[O-])CC(=O)N)N
SC[C@@H](C(=O)O[C@H](C(=O)OC(C)(C)C)NC(=O)C[NH2][C@@H]([C]([O])=O)C[C]([NH2])=O)N
CC(C)(C)OC(=O)[C@H](NC(=O)C[NH2][C@H](CC(N)=O)C([O])=O)OC(=O)[C@@H](N)CS
InChIKey=XINCLRUURKUKTF-VAOFZXAKSA-N
InChI=1S/C15H26N4O8S/c1-15(2,3)27-14(25)11(26-13(24)7(16)6-28)19-10(21)5-18-8(12(22)23)4-9(17)20/h7-8,11,28H,4-6,16,18H2,1-3H3,(H2,17,20)(H,19,21)/t7-,8+,11+/m0/s1
InChI=1/C15H26N4O8S/c1-15(2,3)27-14(25)11(26-13(24)7(16)6-28)19-10(21)5-18-8(12(22)23)4-9(17)20/h7-8,11,28H,4-6,16,18H2,1-3H3,(H2,17,20)(H,19,21)/t7-,8+,11+/m0/s1/f/h19H,17H2
2922.5289276432
-1797.425519
1-A
18038.0805
112
364
476
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0.14435 0.15016 0.16963 0.17539 0.18075 0.19739 0.20076 0.22093 0.22418 0.22921 0.24002 0.24518 0.25059 0.25142 0.26111 0.26158 0.27232 0.27694 0.28669 0.28981 0.29107 0.29555 0.29794 0.30430 0.30502 0.30970 0.31661 0.32033 0.32595 0.34052 0.34187 0.34681 0.35274 0.35584 0.36202 0.37549 0.37874 0.38089 0.39003 0.39482 0.40394 0.40971 0.42609 0.43035 0.43746 0.44529 0.45248 0.46333 0.47799 0.49351 0.50519 0.50759 0.51902 0.53609 0.55127 0.56872 0.56951 0.57995 0.59079 0.60143 0.61388 0.64759 0.67497 0.68721 0.68934 0.70324 0.70710 0.70875 0.72355 0.72868 0.73995 0.74656 0.75182 0.76182 0.76783 0.77411 0.77892 0.79033 0.80386 0.81484 0.82548 0.84259 0.84379 0.84907 0.86556 0.86976 0.87968 0.88285 0.89187 0.89674 0.90123 0.90477 0.91412 0.92089 0.92908 0.93434 0.94305 0.94801 0.94870 0.95369 0.96201 0.96827 0.97479 0.97713 0.98359 0.98686 0.99877 1.00529 1.02111 1.02584 1.03757 1.04708 1.05232 1.06233 1.06846 1.07740 1.08270 1.08475 1.08757 1.09295 1.09939 1.10272 1.11195 1.11869 1.12577 1.13150 1.13863 1.14126 1.14638 1.15067 1.15303 1.16082 1.16125 1.16236 1.16738 1.16955 1.17096 1.17472 1.17844 1.18611 1.18913 1.19453 1.20096 1.20714 1.21105 1.22385 1.22913 1.24162 1.24407 1.24963 1.25235 1.25674 1.26014 1.26230 1.29157 1.29969 1.30207 1.31144 1.31912 1.33122 1.35305 1.35689 1.36947 1.37535 1.38324 1.39622 1.40232 1.41620 1.42758 1.43315 1.44808 1.45553 1.46574 1.46940 1.47382 1.48498 1.50411 1.51803 1.53841 1.54500 1.55681 1.58301 1.59497 1.60291 1.60868 1.62434 1.63536 1.64940 1.66077 1.67624 1.69039 1.69797 1.72978 1.73116 1.74785 1.76337 1.77731 1.78795 1.79795 1.80640 1.81170 1.83599 1.83683 1.85396 1.89389 1.90166 1.93884 1.94118 1.95515 1.96686 1.97016 1.98932 1.99981 2.00321 2.01628 2.01779 2.02344 2.04040 2.06166 2.06384 2.06658 2.07274 2.08343 2.09304 2.10197 2.10963 2.11357 2.11941 2.12289 2.14040 2.14280 2.15019 2.15601 2.16072 2.16189 2.17227 2.17703 2.18701 2.20504 2.20875 2.21453 2.21779 2.24733 2.25463 2.26316 2.27447 2.27818 2.29316 2.30223 2.30798 2.31656 2.32050 2.33075 2.33856 2.35429 2.37302 2.37667 2.38472 2.38795 2.39636 2.40093 2.41037 2.41383 2.43477 2.44967 2.45712 2.46994 2.47846 2.50086 2.50386 2.51320 2.51607 2.53810 2.54904 2.55923 2.56491 2.58472 2.59179 2.59601 2.60363 2.61002 2.61935 2.63684 2.65018 2.65409 2.66947 2.69958 2.72437 2.74152 2.74560 2.75523 2.76331 2.78241 2.80366 2.81956 2.83564 2.85357 2.87444 2.89027 2.89280 2.89550 2.94745 2.95435 2.96280 2.97273 2.97667 2.98333 2.99560 3.00285 3.03371 3.04783 3.05289 3.07372 3.10323 3.12726 3.13768 3.17714 3.18762 3.19248 3.24115 3.28509 3.31283 3.34014 3.35464 3.35591 3.36989 3.37316 3.38542 3.41677 3.43313 3.46530 3.49328 3.53684 3.57209 3.62278 3.62831 4.21255 4.22338 4.31038 4.33161 4.40848 4.43501 4.45409 4.47746 4.50565 4.51256 4.59389 4.64298 4.65800 4.70638 4.72469 4.72953 4.75230 4.76648 4.78962 4.83260 4.85082 4.86547 4.90814 4.99388 5.05432 5.08921 5.09645 5.11991
13.78082
-3.2770 4.9707 0.1223
5.9550
|XX|YY|ZZ|XY|XZ|YZ|
-155.4755 -172.5824 -185.3737 44.8017 -13.4856 0.5143
|XX|YY|ZZ|XY|XZ|YZ|
15.6684 -1.4386 -14.2298 44.8017 -13.4856 0.5143
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
205.0711 18.0383 -0.9886 -98.3600 353.7477 -157.6430 -9.4203 11.5278 -14.9405 84.4978
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
8.8072 12.9152 18.4498 21.0464 24.7200 35.1585 43.7257 44.3527 57.8373 65.3251 70.9784 86.4600 90.8512 109.2929 113.2699 121.6404 125.0867 144.0935 154.6998 174.2698 192.4886 211.2012 220.2748 226.4129 232.2642 253.9361 271.4330 275.9076 288.5729 295.8417 305.2361 307.8822 315.0914 342.6983 353.8073 365.9250 375.8334 385.4238 419.1631 441.2216 458.7875 480.3328 497.6794 514.3155 533.1471 551.7628 566.4066 587.5119 640.1173 650.5556 657.5915 700.0734 708.3167 757.8706 781.8012 784.0072 795.3319 835.6737 853.9886 864.4944 903.8387 907.9744 924.0017 944.3483 950.4451 955.5771 959.2297 998.8471 1013.1462 1013.9483 1029.8320 1036.1618 1046.4527 1064.1260 1117.5701 1127.3572 1141.4680 1154.0853 1157.2229 1160.1665 1165.9088 1176.0754 1201.5336 1218.3760 1225.3912 1252.7189 1275.4302 1312.7635 1323.0180 1325.8708 1343.2334 1362.7318 1389.0961 1397.6424 1406.5146 1411.0787 1430.7939 1459.5378 1460.6569 1479.8834 1502.7047 1509.9740 1516.6845 1523.0749 1558.5519 1561.0838 1563.1389 1578.9731 1586.4686 1586.9641 1588.2737 1610.3239 1616.8484 1619.3089 1622.8665 1632.0849 1635.2242 1636.1349 1644.6372 1651.1261 1670.2061 1726.9273 1770.5882 1800.7093 1827.6974 1928.5141 1969.7998 1983.3749 2028.0119 2035.5895 2923.1231 3208.6117 3215.8860 3218.7825 3227.1893 3249.7665 3266.5131 3272.0591 3278.1290 3280.5144 3290.2366 3292.2048 3294.0579 3308.6038 3312.9329 3327.0519 3331.1681 3355.0179 3394.4410 3618.2924 3685.0893 3747.4724 3835.9487 3838.9961 3867.5690 3967.6141
6.4993 7.8019 5.0211 3.8948 7.5272 4.9185 5.3635 5.7786 6.0074 11.5271 9.5486 3.7715 7.7147 4.4906 3.7281 3.4139 1.2944 3.8868 3.3203 3.9656 4.4002 5.2672 4.3149 4.7855 1.0877 5.0689 3.4889 1.4293 2.8598 1.5613 1.0814 1.2257 4.5167 2.9754 3.6756 3.1977 2.9516 3.6995 3.4147 2.9878 3.0610 2.4347 2.9782 2.4547 1.9433 3.3582 1.7975 3.2304 3.8417 2.5386 2.3958 1.9628 4.9293 4.9469 4.1767 3.2838 4.9034 4.3964 4.2073 7.1318 3.0256 2.8291 2.9507 4.0724 2.9461 1.2859 2.3515 1.9155 1.6222 1.6040 2.9322 2.7546 4.0418 1.1948 3.1118 2.6652 2.7376 3.3699 1.3922 2.7238 1.5666 2.4846 2.7866 2.0320 2.3773 4.0133 1.1279 2.2902 1.4607 1.7919 1.2531 1.8639 1.4058 2.5903 1.8541 2.6177 1.3947 1.7236 1.5660 1.7264 2.0870 1.4257 2.7275 1.7153 1.5125 1.3075 1.3429 1.8369 1.2793 1.2837 1.6092 1.1860 1.1406 1.0478 1.2260 1.1089 1.0476 1.0519 1.0662 1.0576 1.0555 1.9752 1.1185 1.2747 1.1056 7.8794 10.4176 9.6248 11.3986 11.4349 1.0388 1.0727 1.0367 1.0395 1.0396 1.0586 1.0870 1.0654 1.1035 1.1036 1.1042 1.0865 1.1032 1.1098 1.0935 1.1007 1.1002 1.1042 1.0901 1.0543 1.0981 1.0501 1.0472 1.0951 1.0789 1.1064
0.0003 0.0008 0.0010 0.0010 0.0027 0.0036 0.0060 0.0067 0.0118 0.0290 0.0283 0.0166 0.0375 0.0316 0.0282 0.0298 0.0119 0.0475 0.0468 0.0710 0.0961 0.1384 0.1234 0.1445 0.0346 0.1926 0.1514 0.0641 0.1403 0.0805 0.0594 0.0685 0.2642 0.2059 0.2711 0.2523 0.2456 0.3238 0.3535 0.3427 0.3796 0.3310 0.4346 0.3826 0.3255 0.6024 0.3398 0.6570 0.9274 0.6330 0.6104 0.5668 1.4571 1.6741 1.5041 1.1892 1.8274 1.8089 1.8078 3.1403 1.4563 1.3742 1.4843 2.1398 1.5680 0.6918 1.2748 1.1260 0.9811 0.9716 1.8322 1.7424 2.6078 0.7971 2.2899 1.9958 2.1016 2.6445 1.0984 2.1600 1.2547 2.0247 2.3703 1.7772 2.1032 3.7107 1.0810 2.3254 1.5064 1.8560 1.3321 2.0393 1.5982 2.9813 2.1611 3.0710 1.6823 2.1632 1.9685 2.2276 2.7766 1.9152 3.6966 2.3444 2.1647 1.8774 1.9333 2.6982 1.8971 1.9048 2.3918 1.8120 1.7568 1.6188 1.9024 1.7403 1.6504 1.6591 1.6991 1.6988 1.7347 3.4707 2.0659 2.4353 2.1761 17.2659 23.8156 22.3075 27.6212 27.9166 5.2296 6.5066 6.3167 6.3451 6.3790 6.5872 6.8334 6.7203 6.9869 6.9976 7.0430 6.9380 7.0529 7.1577 7.0710 7.1788 7.1931 7.3231 7.4005 8.1327 8.7863 8.6891 9.0785 9.5088 9.5080 10.2615
2.1725 3.7254 1.2662 1.0966 1.0559 1.3085 5.5358 0.4443 4.2853 0.6817 3.1585 8.7259 16.2689 13.5568 4.0905 3.6298 17.5054 3.0306 1.6410 13.8844 4.0471 2.7138 8.9611 21.4537 0.3881 4.3097 3.7993 9.5861 18.1828 55.9494 0.3735 289.0585 25.6441 7.2454 29.1760 16.3920 3.5181 27.9856 10.1951 3.2688 6.5026 4.8846 2.9724 2.7949 92.6094 79.5271 14.0752 20.7630 20.9733 27.2691 4.4443 5.5036 43.9733 13.1439 21.0041 13.0567 13.4979 17.2021 12.9732 11.6543 144.3691 35.9752 13.8904 61.0410 0.2204 125.3670 9.2677 63.2214 0.1653 3.6269 17.6966 37.1003 12.4071 0.1276 138.1287 25.6533 26.1976 14.7564 0.1429 84.2113 25.0476 8.7651 1.3007 7.5104 53.8476 128.1533 13.4260 611.0723 49.8630 198.5900 15.2470 83.7226 167.1838 13.6745 150.9840 17.9077 111.1718 23.9256 128.4613 125.2189 355.6259 78.5408 68.6252 97.6913 82.8758 16.6608 14.0276 149.3234 92.6156 45.6037 52.4929 37.5916 27.8737 0.5910 127.4016 3.5875 0.1811 0.4891 9.4391 1.4747 10.7003 387.7530 85.4253 137.7645 62.5363 386.2904 682.3574 159.3441 272.3182 369.5732 14.3306 6.2854 11.4164 24.7980 14.6200 18.7041 11.6435 7.2454 7.5358 11.3243 39.0402 11.2372 66.9810 12.7791 2.9129 1.6399 19.3962 3.0195 3.7133 84.2488 220.8589 6.9185 91.5137 11.4496 59.6397 71.8658
0.2000 0.1910 0.4039 0.0482 0.2300 0.1606 0.8883 1.0055 0.2392 1.1003 0.4713 0.5742 0.4111 0.7330 0.4160 0.3848 5.1279 0.6795 0.1346 0.3598 0.7097 1.4418 0.6168 1.4507 0.0344 0.1759 1.1389 0.1892 0.4305 1.3282 0.0175 0.1952 0.8402 1.0714 1.1643 1.3557 1.2543 1.1994 0.5222 0.4453 0.3180 0.6151 0.6945 0.8444 0.9654 0.5336 4.5702 0.8933 0.9220 1.9452 1.6602 1.7583 3.3710 23.6863 4.0981 3.1475 1.5584 2.6073 5.2483 2.1776 4.1018 19.7562 10.1106 8.2060 3.5728 4.1671 3.0975 4.7018 6.5138 6.6333 6.0325 6.6359 7.5846 0.0272 3.0183 6.6354 13.2997 0.3625 6.2709 6.9903 5.4086 6.4828 5.0988 2.8862 4.3883 2.5377 8.6737 0.7692 0.6555 2.8442 4.3305 4.8347 2.7513 2.2563 1.7300 2.5272 4.6514 2.0188 4.4178 7.5676 3.9437 7.6898 2.7975 4.7576 2.2010 1.5224 1.2940 6.6306 4.8868 1.3681 9.4362 6.1678 9.3830 0.7601 1.9492 7.2870 19.5459 36.0171 17.8893 1.0576 0.9703 4.3059 6.1994 2.9471 4.1001 8.3004 1.3122 6.2550 5.4217 3.4566 185.4498 69.9413 3.9917 4.3504 281.1609 82.2403 44.3783 39.4998 20.8754 28.1226 65.5907 46.2369 137.0207 41.0380 53.1679 10.2067 67.5904 24.6640 23.2782 33.2674 16.5157 69.2262 105.2482 46.1547 27.7052 50.3756
0.7496 0.7499 0.7500 0.7477 0.7452 0.7499 0.7495 0.7482 0.7182 0.7466 0.7400 0.7497 0.6276 0.6624 0.7419 0.7452 0.6997 0.6276 0.2781 0.6922 0.2468 0.0901 0.7402 0.2641 0.1207 0.6008 0.3541 0.7157 0.1270 0.7110 0.3142 0.7214 0.5832 0.6421 0.5526 0.3524 0.4250 0.7455 0.6356 0.5827 0.7100 0.2403 0.2596 0.5633 0.7498 0.2731 0.6430 0.2296 0.1361 0.4327 0.1814 0.3328 0.7494 0.1879 0.1266 0.6502 0.3051 0.3120 0.2489 0.1447 0.4422 0.3154 0.7346 0.6305 0.1301 0.7484 0.2121 0.6516 0.7498 0.7467 0.2054 0.3330 0.6583 0.7433 0.2867 0.6662 0.3587 0.7468 0.7442 0.0972 0.7424 0.4344 0.3840 0.2369 0.6656 0.3124 0.7156 0.6077 0.7342 0.7491 0.3500 0.6922 0.3964 0.7485 0.4299 0.7332 0.7434 0.3154 0.6430 0.4813 0.7468 0.7398 0.1993 0.7498 0.7294 0.7489 0.7469 0.6544 0.6787 0.4476 0.5640 0.7383 0.6340 0.7495 0.6604 0.6714 0.7500 0.7500 0.7475 0.7365 0.5785 0.6259 0.4655 0.7156 0.7425 0.4068 0.6930 0.2810 0.7199 0.3165 0.3751 0.1683 0.0907 0.4103 0.0225 0.1050 0.4513 0.0783 0.7358 0.7352 0.7467 0.3312 0.7200 0.7029 0.2964 0.7451 0.6975 0.5541 0.1550 0.0372 0.6403 0.1101 0.1507 0.6923 0.1723 0.7487
0.8569 0.8571 0.8571 0.8556 0.8540 0.8571 0.8568 0.8560 0.8360 0.8549 0.8506 0.8569 0.7712 0.7969 0.8518 0.8540 0.8233 0.7712 0.4352 0.8181 0.3959 0.1652 0.8507 0.4178 0.2154 0.7506 0.5230 0.8343 0.2254 0.8311 0.4782 0.8382 0.7368 0.7820 0.7118 0.5212 0.5965 0.8542 0.7772 0.7364 0.8304 0.3875 0.4122 0.7207 0.8570 0.4290 0.7827 0.3734 0.2395 0.6041 0.3072 0.4994 0.8568 0.3163 0.2247 0.7880 0.4675 0.4756 0.3985 0.2528 0.6132 0.4796 0.8470 0.7734 0.2302 0.8561 0.3500 0.7891 0.8570 0.8550 0.3408 0.4996 0.7940 0.8528 0.4456 0.7997 0.5280 0.8550 0.8534 0.1772 0.8521 0.6057 0.5549 0.3831 0.7992 0.4761 0.8342 0.7560 0.8468 0.8566 0.5185 0.8181 0.5677 0.8562 0.6013 0.8461 0.8528 0.4796 0.7827 0.6499 0.8551 0.8504 0.3323 0.8570 0.8435 0.8564 0.8551 0.7911 0.8086 0.6184 0.7212 0.8495 0.7760 0.8568 0.7955 0.8034 0.8571 0.8571 0.8555 0.8482 0.7330 0.7699 0.6353 0.8342 0.8522 0.5784 0.8187 0.4387 0.8372 0.4808 0.5455 0.2881 0.1664 0.5819 0.0440 0.1900 0.6220 0.1453 0.8478 0.8474 0.8550 0.4976 0.8372 0.8255 0.4573 0.8539 0.8218 0.7131 0.2684 0.0717 0.7807 0.1984 0.2619 0.8182 0.2939 0.8563
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
6 6 6 6 8 6 8 6 1 7 6 8 6 7 1 1 6 1 6 6 8 7 6 8 8 8 6 8 6 1 6 16 7 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 15.99491 12.00000 15.99491 12.00000 1.00783 14.00307 12.00000 15.99491 12.00000 14.00307 1.00783 1.00783 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 15.99491 15.99491 12.00000 15.99491 12.00000 1.00783 12.00000 31.97207 14.00307 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
9905.5342 23929.3802 31516.4721
0.99984 0.01775 -0.00152 -0.01775 0.99984 -0.00328 0.00147 0.00330 0.99999
1
0.00874 0.00362 0.00275
0.18220 0.07542 0.05726
12.67 18.58 26.55 30.28 35.57 50.59 62.91 63.81 83.21 93.99 102.12 124.40 130.71 157.25 162.97 175.01 179.97 207.32 222.58 250.74 276.95 303.87 316.93 325.76 334.18 365.36 390.53 396.97 415.19 425.65 439.17 442.97 453.35 493.07 509.05 526.48 540.74 554.54 603.08 634.82 660.09 691.09 716.05 739.99 767.08 793.86 814.93 845.30 920.99 936.00 946.13 1007.25 1019.11 1090.41 1124.84 1128.01 1144.31 1202.35 1228.70 1243.81 1300.42 1306.37 1329.43 1358.71 1367.48 1374.86 1380.12 1437.12 1457.69 1458.85 1481.70 1490.81 1505.61 1531.04 1607.93 1622.02 1642.32 1660.47 1664.99 1669.22 1677.48 1692.11 1728.74 1752.97 1763.06 1802.38 1835.06 1888.77 1903.53 1907.63 1932.61 1960.67 1998.60 2010.90 2023.66 2030.23 2058.59 2099.95 2101.56 2129.22 2162.06 2172.52 2182.17 2191.37 2242.41 2246.05 2249.01 2271.79 2282.57 2283.29 2285.17 2316.90 2326.28 2329.82 2334.94 2348.21 2352.72 2354.03 2366.27 2375.60 2403.05 2484.66 2547.48 2590.82 2629.65 2774.70 2834.10 2853.63 2917.86 2928.76 4205.72 4616.48 4626.94 4631.11 4643.21 4675.69 4699.78 4707.76 4716.50 4719.93 4733.92 4736.75 4739.41 4760.34 4766.57 4786.89 4792.81 4827.12 4883.84 5205.92 5302.02 5391.78 5519.07 5523.46 5564.57 5708.51
0.471901
0.502706
0.503650
0.402723
-1796.953618
-1796.922813
-1796.921869
-1797.022796
3.385108D-04
MUNgauss
RevisionA2.0
retrievium
09-Aug-2020
DUDE CC(C)(C)OC(=O)[C@H](NC(=O)C[NH2+][C@H](CC(=O)N)C(=O)[O-])OC(=O)[C@H](CS)N C64219597
RHF
6-31G(d)
(6D,10F)
C1
422.147136
|X|Y|Z|
70.457322 110.859736 27.999241
60.248847
0
|36.858105|
|12.486169|36.858105|
|7.506284|12.487060|36.858105|
|7.587610|12.499004|7.585930|36.858105|
|7.793723|13.035249|7.800320|8.170444|73.516695|
|6.317218|7.787465|6.311445|5.280417|25.823853|36.858105|
|6.225701|6.671050|6.221544|4.457528|15.127120|16.071335|73.516695|
|4.342001|5.072120|4.350315|4.144046|14.456993|12.471628|14.263727|36.858105|
|3.846781|4.185822|3.739295|3.438991|10.479892|8.903593|13.409480|17.736818|0.500000|
|4.094136|4.634530|3.739308|4.166278|12.517884|7.745778|9.758051|13.357613|0.258714|53.358707|
|3.473659|3.649123|3.024167|3.357836|8.689729|5.408379|7.812205|7.797180|0.210302|19.159332|36.858105|
|3.200216|3.247217|2.781486|2.914368|7.405153|4.889912|7.641365|6.744834|0.219836|11.470073|15.941325|73.516695|
|3.052926|3.183296|2.639131|3.129279|7.086601|4.020535|5.985459|5.050940|0.131959|10.744454|12.547941|14.319376|36.858105|
|2.689752|2.690548|2.277329|2.625356|5.692404|3.292572|5.173742|3.913702|0.108964|7.117198|7.830308|12.755650|12.945317|53.358707|
|2.894216|2.807586|2.349511|2.700192|5.871938|3.416289|5.444009|3.912746|0.110141|6.915906|7.392190|12.885997|9.464258|25.608462|0.500000|
|2.469036|2.480806|2.147264|2.389314|5.244934|3.114666|4.976302|3.781744|0.109189|6.544490|7.197725|13.451866|9.288079|25.623334|0.317553|0.500000|
|2.378887|2.373834|2.027891|2.391736|4.835118|2.708141|4.309899|3.078590|0.084147|5.334770|5.014598|8.159353|7.669017|17.308475|0.263296|0.253784|36.858105|
|2.273365|2.319949|1.996384|2.375076|4.738585|2.623125|4.135886|3.013321|0.081083|5.242581|4.729500|7.427989|7.429696|12.371611|0.184778|0.206925|17.622280|0.500000|
|2.056864|2.029344|1.773016|2.023406|4.054311|2.308328|3.773066|2.590766|0.072650|4.238814|3.878269|6.833458|5.022346|10.412513|0.187585|0.207201|12.499136|0.246184|36.858105|
|1.887736|1.887245|1.678603|1.864525|3.797564|2.198405|3.614290|2.519293|0.071803|4.033600|3.685316|6.711316|4.514608|8.573096|0.147372|0.206121|7.488371|0.190673|12.568014|36.858105|
|1.961730|1.981811|1.768798|1.936270|4.058341|2.387150|3.907052|2.816676|0.081375|4.520065|4.249712|7.933762|5.065838|9.357217|0.152821|0.264136|6.658754|0.176917|7.998433|15.751852|73.516695|
|1.669642|1.667064|1.501467|1.653789|3.302326|1.904975|3.167173|2.146553|0.061144|3.344232|2.931150|5.344721|3.441023|5.954398|0.108599|0.135941|5.151359|0.138568|7.846346|14.208355|15.158888|53.358707|
|2.559959|2.497207|2.094319|2.564157|4.945079|2.690059|4.294467|2.910085|0.078071|4.973344|4.358353|6.977225|6.075207|10.476105|0.219188|0.158329|12.136109|0.241127|7.506614|4.864039|7.727675|5.271523|36.858105|
|3.012802|2.866513|2.344081|2.905123|5.686101|3.080637|4.900215|3.260551|0.087029|5.622696|4.911127|7.791795|6.412000|10.260118|0.256850|0.152198|8.111432|0.172163|5.630400|4.067428|6.838918|4.470849|15.430370|73.516695|
|2.281688|2.232671|1.901020|2.330928|4.321102|2.330036|3.758488|2.484366|0.066552|4.112378|3.449929|5.604208|4.539941|7.266530|0.147125|0.121659|8.152434|0.199611|6.543324|4.402361|6.747674|5.107519|15.695230|15.071283|73.516695|
|3.677216|4.547484|4.269791|3.908704|11.849134|8.211073|10.910927|13.453211|0.256816|11.085036|5.529779|8.657628|4.158878|4.455217|0.088205|0.089312|2.698408|0.075551|2.306521|2.286525|4.545515|2.699601|2.532270|4.878387|3.946919|73.516695|
|2.935781|3.450953|3.314574|3.106938|8.120959|5.342588|8.008243|8.074893|0.206217|8.653468|5.074645|8.326673|3.966272|4.350617|0.083939|0.090188|2.648533|0.075157|2.303181|2.350832|4.764838|2.787631|2.408691|4.519584|3.783759|25.375796|36.858105|
|2.703825|3.043168|2.868589|2.757775|6.997889|4.645593|7.205184|7.132717|0.211853|8.492929|5.654666|9.844306|4.316856|4.828767|0.091734|0.103682|2.867531|0.081011|2.517579|2.628170|5.475154|3.085654|2.527571|4.698265|3.938595|15.245821|16.092631|73.516695|
|2.572593|3.053402|3.081271|2.832365|6.702958|4.121962|6.484908|5.157592|0.132565|5.964017|3.665711|6.077413|3.122341|3.541321|0.068412|0.073200|2.251674|0.064671|1.992183|2.042017|4.073091|2.475751|2.074069|3.837710|3.332563|14.321697|12.551015|14.139094|36.858105|
|2.711286|3.326944|3.401628|3.145494|7.245872|4.231532|6.525176|4.981516|0.121055|5.864214|3.489061|5.631347|3.038694|3.410880|0.066217|0.069209|2.198953|0.063405|1.928528|1.948064|3.830960|2.367012|2.061524|3.827550|3.329836|14.005557|8.995639|10.614638|17.593297|0.500000|
|2.437883|2.832926|2.986015|2.557963|5.969914|3.790531|6.394686|4.394320|0.120356|4.870425|3.095129|5.366387|2.622948|3.089694|0.060808|0.064291|1.975543|0.055893|1.784214|1.831575|3.627881|2.246622|1.838380|3.419459|2.970056|10.865961|7.742911|10.697541|12.341888|0.245986|36.858105|
|2.109701|2.441800|2.640701|2.274082|4.879197|2.936754|5.025291|3.187427|0.085889|3.749284|2.431100|4.188376|2.155365|2.582276|0.050888|0.053401|1.698539|0.048360|1.549575|1.587852|3.097359|1.978646|1.599054|2.948027|2.625668|7.278943|4.649037|6.964741|6.896043|0.183422|10.429853|388.023441|
|2.216229|2.564652|2.541776|2.457171|5.478814|3.272974|5.202001|4.059699|0.107266|5.160607|3.372898|5.611875|3.022444|3.476159|0.065867|0.072782|2.250222|0.065762|2.009300|2.098317|4.212240|2.563360|2.035859|3.687718|3.302200|9.674335|7.959562|12.271827|13.202627|0.256295|7.507263|41.263516|53.358707|
|17.633531|8.772898|6.881468|5.503030|12.194090|6.651311|13.523516|4.439845|0.113856|5.413033|3.437129|5.835279|2.932709|3.578485|0.079087|0.068076|2.294499|0.060475|2.013209|1.865805|3.467616|2.249329|2.427764|5.057003|3.833974|6.563755|2.964738|4.896733|2.577435|0.074199|2.499819|15.217190|2.999953|0.500000|
|17.563731|8.824906|5.482494|6.929482|12.777181|5.878742|9.718844|4.362636|0.107742|6.002002|3.839697|6.199680|3.434711|4.129517|0.092407|0.075815|2.678127|0.070219|2.282270|2.056737|3.774324|2.455047|2.953683|6.379185|4.617038|6.344568|2.891320|4.830195|2.493248|0.072307|2.322879|14.221602|2.973110|0.300360|0.500000|
|17.560679|8.889880|6.772467|6.967854|10.037575|4.712229|8.448687|3.500162|0.087835|4.558261|2.921241|4.830275|2.650723|3.238737|0.070778|0.060911|2.155534|0.057460|1.887050|1.731269|3.170456|2.106694|2.341216|4.831647|3.780048|5.505476|2.548231|4.188239|2.294336|0.067455|2.194942|13.849505|2.726237|0.301247|0.301456|0.500000|
|6.770489|8.887198|17.560784|6.964217|10.040843|4.709451|8.445109|3.504576|0.086077|4.270608|2.627218|4.330442|2.355121|2.815286|0.059404|0.054138|1.873932|0.051249|1.652166|1.559168|2.895513|1.913045|1.956169|3.874510|3.194330|6.123151|2.796703|4.387032|2.652803|0.080970|2.591684|16.825522|3.057230|0.168329|0.139045|0.199320|0.500000|
|5.483319|8.828930|17.560919|6.928351|12.801532|5.874399|9.714822|4.379085|0.102755|5.092631|2.980974|4.827234|2.616468|3.036561|0.062939|0.058750|1.992932|0.055168|1.740341|1.662189|3.128687|2.027215|2.032366|3.984110|3.293560|8.275745|3.597750|5.370732|3.463259|0.110147|3.326696|21.203492|3.820366|0.140971|0.123263|0.139074|0.301271|0.500000|
|6.883028|8.775685|17.633117|5.502964|12.206013|6.646823|13.515130|4.449785|0.110256|4.964726|2.997362|5.035073|2.558018|3.045865|0.064474|0.059256|1.972847|0.053574|1.743115|1.661801|3.127706|2.025229|2.017585|4.015732|3.244056|7.645203|3.360923|5.211068|3.095693|0.092541|3.109503|19.254629|3.439545|0.206780|0.140976|0.168375|0.301226|0.300364|0.500000|
|6.970510|8.818533|5.509535|17.572279|13.174859|4.977910|7.340219|4.130619|0.095537|6.076809|3.661457|5.526379|3.526142|3.988499|0.084135|0.072557|2.688459|0.073953|2.231046|2.021113|3.704940|2.422040|2.953992|6.048750|4.741669|6.674394|3.037320|4.901100|2.715027|0.082410|2.416125|15.157318|3.272224|0.141565|0.209607|0.173690|0.141525|0.141636|0.123052|0.500000|
|5.510932|8.820457|6.956563|17.571550|13.213876|4.983075|7.343680|4.142829|0.094150|5.643956|3.284974|5.025988|3.081972|3.468601|0.071353|0.064963|2.330710|0.065380|1.971897|1.838565|3.413682|2.225327|2.449961|4.821238|3.985573|7.415743|3.319421|5.118342|3.106823|0.098873|2.751373|17.589424|3.653753|0.123057|0.141760|0.141486|0.173166|0.209137|0.141422|0.300547|0.500000|
|6.863916|8.852091|6.873109|17.573370|10.264188|4.224453|6.763700|3.390934|0.081101|4.601812|2.842874|4.494021|2.691664|3.165985|0.066713|0.059164|2.157275|0.059392|1.854899|1.708868|3.129227|2.084559|2.333261|4.661848|3.833575|5.754783|2.662357|4.254059|2.480686|0.076039|2.288372|14.811254|2.969252|0.140652|0.169195|0.207140|0.207403|0.169479|0.140760|0.301094|0.300831|0.500000|
|4.260519|5.047600|3.923164|4.856288|13.694705|6.989725|8.757129|9.175419|0.180681|26.025606|9.332115|10.826358|7.509944|6.617652|0.129995|0.119948|3.882577|0.108664|3.025256|2.828038|5.505733|3.221297|3.750243|7.512060|5.578530|12.753668|5.561217|9.169755|4.173306|0.119805|3.354654|19.041713|4.983711|0.109595|0.128709|0.097534|0.091850|0.110455|0.101987|0.149597|0.136994|0.105993|0.500000|
|2.719051|2.906114|2.474896|2.904640|6.409240|3.617111|5.415295|4.620594|0.120208|9.211027|8.914256|11.448824|17.598677|12.416392|0.182188|0.223764|6.864455|0.216850|4.754760|4.580848|9.430688|4.803528|5.154127|8.882575|7.385745|7.319205|4.134568|8.105689|3.309065|0.088963|2.707904|15.901248|4.525942|0.072526|0.082837|0.066536|0.061561|0.069501|0.066421|0.089355|0.081663|0.069842|0.185836|0.500000|
|3.314279|3.450033|2.775783|3.513348|7.551909|4.034819|5.941659|4.715107|0.118058|9.850745|8.792544|10.748421|17.668067|12.529520|0.226616|0.181495|7.235387|0.196617|4.633504|3.940965|7.386737|4.241702|6.968701|13.904003|9.092189|6.967871|3.591451|6.611355|2.916821|0.081071|2.463447|14.671857|3.801010|0.085928|0.106272|0.080074|0.069252|0.075937|0.073316|0.114485|0.095011|0.083295|0.221449|0.298575|0.500000|
|1.924175|1.898068|1.665396|1.918113|3.732511|2.096751|3.438579|2.312388|0.064177|3.734366|3.277158|5.679630|4.172060|7.638869|0.143198|0.147602|9.053304|0.214026|17.621352|8.785065|10.482931|10.044945|7.125209|9.066094|13.220952|3.715163|2.080897|3.985236|1.831748|0.049655|1.645508|10.302192|2.524174|0.051984|0.059169|0.049582|0.043461|0.045463|0.045258|0.058820|0.052002|0.049285|0.075491|0.112247|0.112438|0.500000|
|2.089884|2.025178|1.768999|1.994545|4.016166|2.308075|3.822740|2.553813|0.072544|4.104588|3.760620|6.874302|4.568275|9.491126|0.197093|0.190844|8.836549|0.173545|17.500210|9.000402|11.784117|8.939770|6.885298|10.185374|10.428243|3.985064|2.218214|4.305081|1.912493|0.051355|1.736033|10.702182|2.593404|0.057313|0.064687|0.053279|0.045877|0.047810|0.048634|0.060928|0.053428|0.051018|0.080333|0.114927|0.118156|0.304042|0.500000|
|1.609514|1.598492|1.439475|1.595796|3.131902|1.791719|2.987897|1.988296|0.056262|3.085039|2.659239|4.799638|3.121228|5.314554|0.099709|0.115709|4.782330|0.127953|7.331331|9.280381|10.813416|26.104844|3.838474|5.711185|6.906428|3.270039|1.881378|3.653468|1.684455|0.045072|1.534912|9.694721|2.363224|0.044109|0.048388|0.041712|0.037643|0.039569|0.039524|0.047805|0.043699|0.041299|0.061284|0.087837|0.080816|0.224456|0.176435|0.500000|
|1.581239|1.586456|1.442355|1.567722|3.143108|1.824270|3.047172|2.063465|0.059136|3.166836|2.745179|5.056052|3.129011|5.196543|0.095152|0.120870|4.223797|0.116485|5.696434|9.438587|13.711658|26.040447|3.268780|5.078164|5.614060|3.427714|2.015878|3.991570|1.803670|0.047606|1.644573|10.328964|2.565020|0.043658|0.047057|0.040763|0.037495|0.039891|0.039838|0.046482|0.043249|0.040380|0.061947|0.090500|0.078181|0.148342|0.140089|0.309116|0.500000|
|2.261767|2.555981|2.650593|2.307204|5.357279|3.452401|5.935859|4.080154|0.117795|4.603527|3.042992|5.431151|2.573401|3.087754|0.060662|0.065253|1.966699|0.055439|1.797998|1.869483|3.733835|2.299367|1.809661|3.350015|2.921741|9.305634|6.944343|11.121136|8.827944|0.174083|17.603204|56.108829|9.424525|0.064997|0.060479|0.056664|0.064631|0.079863|0.077333|0.061355|0.067815|0.057717|0.086315|0.073926|0.066128|0.045876|0.048716|0.043430|0.047075|0.500000|
|2.707304|3.168812|3.429789|2.767861|6.682570|4.383629|7.608878|4.851407|0.132958|5.073055|3.159984|5.506635|2.624679|3.093854|0.061756|0.063872|1.966051|0.055045|1.771029|1.797779|3.539729|2.199003|1.852000|3.488398|2.980207|11.932877|7.260175|9.889500|8.779340|0.210550|17.603939|56.248902|7.533445|0.078202|0.070471|0.067219|0.081217|0.106270|0.101912|0.071546|0.081970|0.068624|0.096369|0.073619|0.069087|0.045328|0.048258|0.041877|0.044476|0.300576|0.500000|
|1.973232|2.230922|2.425174|2.053249|4.392568|2.687063|4.740753|2.874374|0.079813|3.369236|2.231524|3.927684|1.973091|2.408364|0.047791|0.050120|1.585059|0.044777|1.463458|1.505062|2.931889|1.886345|1.493240|2.755528|2.455545|6.238248|3.925898|6.204115|5.111672|0.130832|7.952012|102.214956|6.105471|0.056348|0.051889|0.050854|0.060972|0.074326|0.070450|0.053602|0.060898|0.052791|0.066006|0.056337|0.052290|0.038004|0.039755|0.036133|0.038606|0.208565|0.191570|0.500000|
|2.114794|2.395554|2.356880|2.274186|5.106845|3.114278|5.025251|3.924254|0.108202|5.017559|3.414888|5.844674|3.041633|3.564384|0.067237|0.076086|2.290158|0.066667|2.069787|2.197739|4.473381|2.686043|2.040648|3.679628|3.301306|8.821632|7.463451|13.631951|9.398584|0.182203|6.787375|36.152209|25.892340|0.058957|0.058286|0.053053|0.058101|0.070939|0.065838|0.062347|0.067801|0.056361|0.096199|0.093239|0.076475|0.052728|0.054574|0.050157|0.055294|0.201746|0.141952|0.118473|0.500000|
|2.044721|2.358535|2.378750|2.279970|4.898055|2.885156|4.670702|3.414519|0.090600|4.346349|2.870288|4.815940|2.623270|3.074983|0.058653|0.064188|2.026788|0.059236|1.829290|1.908630|3.787252|2.361627|1.852065|3.343170|3.036655|7.865632|5.798018|9.105217|9.378795|0.218949|6.954347|47.078028|25.912477|0.056441|0.055654|0.051942|0.059132|0.073360|0.065618|0.061539|0.069439|0.056978|0.086962|0.079527|0.068323|0.047327|0.048282|0.044704|0.048381|0.176785|0.141380|0.136316|0.325611|0.500000|
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