Version2.1
2020-12-31T00:20:15Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
29-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc2c(c1)CCN2[C@H](CNC(=O)C(=O)NCCC3=c4ccccc4=[NH+]C3)c5cccs5 C63706826
RHF
6-31G(d)
(6D,7F)
c1ccc2c(c1)CCN2[C@H](CNC(=O)C(=O)NCCC3=c4ccccc4=[NH+]C3)c5cccs5
C01[X(C26H27N4O2S1)]
174
C1
553
O=C(C(=O)NCCC1=c2ccccc2=[NH+]C1)NC[C@@H](N1CCc2c1cccc2)c1cccs1
O=C(C(=O)NCCC1=c2ccccc2=[NH+]C1)NC[C@@H](N1CCc2c1cccc2)c1cccs1
O=C(NCCC1=C2C=CC=CC2=[NH+]C1)C(=O)NC[C@@H](N3CCc4ccccc34)c5sccc5
InChIKey=BDYSZZOYZUGJJU-HSZRJFAPSA-O
InChI=1S/C26H26N4O2S/c31-25(27-13-11-19-16-28-21-8-3-2-7-20(19)21)26(32)29-17-23(24-10-5-15-33-24)30-14-12-18-6-1-4-9-22(18)30/h1-10,15,23H,11-14,16-17H2,(H,27,31)(H,29,32)/p+1/t23-/m1/s1
InChI=1/C26H26N4O2S/c31-25(27-13-11-19-16-28-21-8-3-2-7-20(19)21)26(32)29-17-23(24-10-5-15-33-24)30-14-12-18-6-1-4-9-22(18)30/h1-10,15,23H,11-14,16-17H2,(H,27,31)(H,29,32)/p+1/t23-/m1/s1/fC26H27N4O2S/h27-29H/q+1
c1ccc2c(c1)CCN2[C@H](CNC(=O)C(=O)NCCC3=c4ccccc4=[NH+]C3)c5cccs5
C01[X(C26H27N4O2S1)]
174
C01
553
O=C(C(=O)NCCC1=c2ccccc2=[NH+]C1)NC[C@@H](N1CCc2c1cccc2)c1cccs1
O=[C]([NH]C[C@@H](N1CC[C]2[C]1[CH][CH][CH][CH]2)C1=[CH][CH]=CS1)[C]([NH]CCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)=O
O=C(NCCC1=C2C=CC=C[C]2NC1)C(=O)NC[C@@H](N3CC[C]4[CH][CH][CH][CH][C]34)c5sccc5
InChIKey=HFSVQQABPKPJTP-HSZRJFAPSA-N
InChI=1S/C26H27N4O2S/c31-25(27-13-11-19-16-28-21-8-3-2-7-20(19)21)26(32)29-17-23(24-10-5-15-33-24)30-14-12-18-6-1-4-9-22(18)30/h1-10,15,23,28H,11-14,16-17H2,(H,27,31)(H,29,32)/t23-/m1/s1
InChI=1/C26H27N4O2S/c31-25(27-13-11-19-16-28-21-8-3-2-7-20(19)21)26(32)29-17-23(24-10-5-15-33-24)30-14-12-18-6-1-4-9-22(18)30/h1-10,15,23,28H,11-14,16-17H2,(H,27,31)(H,29,32)/t23-/m1/s1/f/h27,29H
3293.1382526136
-1765.1472026
1-A
24486.7019
121
432
553
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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6.25340
23.4583 2.9158 -0.2965
23.6407
|XX|YY|ZZ|XY|XZ|YZ|
13.9664 -176.8814 -189.0810 11.2216 -1.0018 -1.0166
|XX|YY|ZZ|XY|XZ|YZ|
131.2984 -59.5494 -71.7490 11.2216 -1.0018 -1.0166
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
1249.4088 79.7360 6.2305 146.3959 54.4119 27.5965 -34.1247 4.1829 -5.6673 -14.1686
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-13885.5906 -4935.6258 -1088.1374 1451.0337 76.7968 -60.8998 -8.1212 -14.5570 3.5156 -4502.1572 -4795.1569 -1001.9881 71.2844 76.3250 -80.2266
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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|
11.5482 12.1790 13.6812 20.8229 24.7262 35.1945 49.7540 53.0299 68.1145 75.7724 91.2190 108.5750 125.2615 141.3744 143.4950 170.5098 185.6888 193.8614 214.4834 232.1927 245.7661 257.8460 265.3001 278.4843 283.1122 303.5731 339.8456 403.6693 417.8983 437.3584 453.2255 476.5907 482.1864 500.7298 513.9724 539.1139 552.7605 557.2144 573.3257 580.3973 587.5092 594.3837 607.1019 608.8360 633.1421 637.7373 654.0229 656.2604 681.8556 713.2914 718.7248 735.6122 762.3362 790.4682 795.1064 809.6483 814.4501 822.1844 832.5136 849.6532 853.7671 862.8775 866.1875 896.0605 913.4345 931.2832 950.2436 950.8331 956.9407 971.8329 974.1764 989.9746 1005.5426 1045.6397 1054.5710 1055.9174 1056.5794 1063.7388 1079.8456 1093.6201 1104.9195 1106.6364 1119.6542 1126.4070 1129.5966 1131.1256 1153.8118 1155.7296 1157.2942 1185.5779 1196.5085 1203.0490 1210.9798 1220.8280 1228.1841 1246.0548 1260.8355 1268.5983 1284.4278 1298.1177 1299.2344 1308.3309 1322.1208 1329.7898 1332.2516 1343.9298 1355.2138 1360.5680 1380.4567 1390.9515 1415.7503 1417.9423 1424.0294 1432.7170 1439.9240 1456.4594 1467.4318 1476.0530 1502.3063 1512.3491 1527.1153 1537.3349 1552.2897 1555.2271 1561.0024 1566.8055 1579.5714 1596.6289 1622.8846 1627.9875 1634.4591 1637.1938 1644.4003 1653.8537 1656.4177 1661.7176 1676.2570 1700.8180 1740.6484 1762.1731 1762.2895 1770.0140 1793.6991 1810.7260 1849.7671 1924.3512 1964.6652 3198.4462 3224.2318 3237.6383 3250.3844 3252.5587 3260.7849 3268.0154 3280.1152 3287.4144 3303.7108 3308.2867 3321.1396 3324.8213 3356.1141 3364.1209 3381.9814 3389.9802 3391.0621 3396.4713 3400.8554 3409.6309 3411.4992 3418.6247 3446.6077 3851.4212 3855.6630 3872.1201
4.4839 5.9624 5.9875 5.4592 5.0927 5.2168 5.8504 6.3603 6.7564 5.7688 6.1362 4.7937 4.2031 5.1418 5.4126 2.7010 4.5540 3.6431 3.8776 3.9208 3.4488 4.0367 3.6934 3.3774 3.1747 2.8957 3.6082 4.5695 4.5611 3.4303 3.8279 3.1145 3.1597 4.5535 4.8725 2.1965 4.6470 2.0405 5.4526 5.7254 2.2624 3.5453 3.8610 3.4115 3.1947 3.7539 1.5169 2.4852 5.5379 4.2268 3.3149 1.1218 4.2261 5.0159 3.2379 3.3835 1.2263 4.6660 3.9131 1.4209 1.4717 3.0024 2.7670 2.2924 9.0943 4.3057 1.5001 1.8735 5.3477 1.5242 1.6567 2.0602 2.5389 2.3020 1.5088 1.9866 1.6825 2.1408 3.6765 3.2602 2.4592 1.3088 1.3079 2.0839 2.3184 3.0586 3.5732 2.2816 1.3932 1.7055 2.7516 2.5548 1.3174 2.5691 2.3713 2.3130 3.3576 1.4464 2.2116 2.1352 1.1803 1.1960 1.4643 1.6399 1.5857 1.8110 1.3819 1.4941 1.2737 1.3417 1.5899 1.9105 1.5559 1.4855 1.2945 1.4584 1.2795 1.5012 1.8171 1.7028 1.4518 2.5831 1.5660 1.3057 1.5285 1.4942 1.9521 1.6929 1.5334 1.8916 6.2060 1.2944 1.1833 2.1812 1.6117 1.0942 1.1515 2.1086 5.3134 2.9485 5.2642 4.3630 6.1298 6.0285 6.0798 9.4941 11.4327 1.0716 1.0626 1.0715 1.0655 1.0656 1.0615 1.0932 1.1057 1.0851 1.1048 1.1011 1.1034 1.0980 1.0879 1.0911 1.0935 1.0906 1.0974 1.0914 1.0901 1.0980 1.0952 1.0997 1.1000 1.0782 1.0797 1.0818
0.0004 0.0005 0.0007 0.0014 0.0018 0.0038 0.0085 0.0105 0.0185 0.0195 0.0301 0.0333 0.0389 0.0605 0.0657 0.0463 0.0925 0.0807 0.1051 0.1245 0.1227 0.1581 0.1532 0.1543 0.1499 0.1572 0.2455 0.4387 0.4693 0.3866 0.4633 0.4168 0.4328 0.6727 0.7584 0.3761 0.8366 0.3733 1.0560 1.1363 0.4601 0.7380 0.8384 0.7451 0.7545 0.8995 0.3823 0.6306 1.5170 1.2671 1.0089 0.3576 1.4471 1.8466 1.2061 1.3068 0.4793 1.8584 1.5979 0.6044 0.6321 1.3171 1.2232 1.0844 4.4707 2.2002 0.7981 0.9980 2.8853 0.8482 0.9263 1.1896 1.5125 1.4830 0.9886 1.3050 1.1066 1.4272 2.5258 2.2973 1.7689 0.9443 0.9660 1.5578 1.7429 2.3056 2.8027 1.7955 1.0994 1.4125 2.3209 2.1786 1.1383 2.2560 2.1075 2.1159 3.1448 1.3715 2.1497 2.1199 1.1739 1.2062 1.5080 1.7086 1.6582 1.9272 1.4953 1.6295 1.4301 1.5294 1.8776 2.2631 1.8590 1.7966 1.5814 1.8228 1.6233 1.9271 2.4162 2.2947 1.9948 3.5969 2.2233 1.8607 2.1945 2.1612 2.8697 2.5427 2.3795 2.9537 9.7682 2.0442 1.8852 3.5151 2.6053 1.7802 1.9063 3.5939 9.4852 5.3944 9.6324 8.0537 11.6198 11.6456 12.2566 20.7145 26.0001 6.4587 6.5086 6.6173 6.6323 6.6421 6.6502 6.8790 7.0092 6.9092 7.1048 7.1003 7.1708 7.1516 7.2195 7.2753 7.3690 7.3841 7.4353 7.4181 7.4287 7.5207 7.5099 7.5725 7.6988 9.4227 9.4569 9.5565
0.4617 0.2970 1.8428 0.5034 1.2900 0.4404 3.2233 1.1638 0.6112 0.1954 5.1649 3.5247 1.7516 4.4072 1.4216 2.8990 1.8435 8.0548 1.7549 4.4537 7.5666 0.6617 2.4275 1.7660 1.9590 9.2858 33.8179 37.9135 23.7680 5.5192 12.2221 5.9260 13.3465 11.0275 1.9891 7.9673 7.1106 57.6682 9.6859 13.7751 8.3260 14.2794 129.1718 10.7459 7.3544 19.6353 33.8662 4.0678 5.2450 6.2739 8.7702 62.9990 14.8206 21.1536 4.8024 11.7277 63.0885 12.9887 5.8524 90.6955 91.6911 11.6473 13.1232 23.3042 0.8615 19.8709 8.8032 8.4112 7.6368 7.0661 5.1270 1.8746 11.7839 6.1115 3.4976 8.4537 4.8176 8.1127 3.3673 19.6726 4.6230 0.1585 0.1629 2.8340 12.5785 3.0021 8.6912 21.1674 2.0150 6.2930 8.8373 5.9981 0.2532 1.0604 10.4296 8.4381 48.7403 80.2300 5.5585 22.9825 30.3003 2.7530 29.3622 55.4788 15.9651 133.2028 18.9434 2.2191 10.3637 90.4841 28.2200 33.0954 71.7718 20.2056 12.7586 7.6959 46.1647 4.4161 25.3392 9.7702 14.8667 72.9460 30.8982 66.1137 136.4418 5.9028 19.6728 23.3593 77.0607 46.4170 14.1931 3.0117 11.6916 133.7674 112.1863 15.0069 19.4399 1010.3871 3.9062 33.0141 0.1213 89.8523 5.6698 55.1759 484.6330 537.4240 201.7828 44.6196 22.4745 39.8676 7.7189 19.6959 8.5461 32.1315 51.8859 12.2463 0.9885 13.0883 16.7578 6.5217 6.3059 12.9220 41.8421 2.0981 15.6306 9.1165 0.0147 0.5126 5.0401 1.3938 1.6707 67.1262 196.8106 176.7164
6.9455 4.5760 1.3484 2.4815 4.3578 2.1562 1.6807 3.7718 2.8883 1.1899 1.4908 3.3304 0.5180 1.0842 1.0277 3.1224 2.3042 0.3012 0.4878 0.8044 2.8774 1.6763 0.6406 0.5567 3.9436 1.8176 0.2665 0.8918 2.7260 1.1652 0.8827 0.7038 1.1065 2.0669 4.4617 1.2325 2.5746 4.6115 4.9274 6.2350 1.2230 2.3077 3.5249 0.5391 1.6744 2.6960 2.0410 2.5896 6.6701 4.5423 4.1619 0.4827 4.6793 9.6740 4.3518 6.2047 3.1890 7.6313 4.0167 1.5525 6.9074 4.3190 7.7520 9.6553 1.4454 3.7733 1.3306 3.2302 4.0853 2.6144 3.3267 6.7483 11.1467 5.0802 4.2714 11.7086 4.0871 2.2787 9.1556 25.0699 6.8096 0.2432 4.1926 7.3060 8.7475 6.5813 6.0692 3.9550 3.3370 0.7994 4.6593 2.4551 5.8690 9.1192 6.8190 9.3934 5.7368 12.4802 1.2698 9.4121 11.6421 5.5840 3.4845 6.1047 18.5850 5.7384 9.8460 3.3122 14.5425 12.3361 12.1896 105.1544 22.6674 4.0430 6.5864 14.5779 3.7674 3.7123 6.6419 12.3600 7.1762 119.3171 7.0077 34.8853 28.3230 9.2388 93.2290 35.8133 105.9995 6.3446 134.5889 11.5523 10.6142 7.9368 58.1145 8.0692 7.5889 1.1027 71.6603 0.9207 6.9094 12.6658 6.7429 35.5931 77.2128 2.7418 22.0602 130.3148 49.0353 83.7309 42.8575 169.3468 108.4141 111.8883 74.4038 18.3294 52.7753 122.0453 62.2589 37.3910 47.1754 106.3745 53.7969 64.7697 228.5538 71.1599 77.6695 110.6768 111.3155 220.8634 186.5856 58.7683 38.1271 83.2813
0.7498 0.7482 0.7483 0.7497 0.7495 0.7483 0.7474 0.7349 0.7470 0.7032 0.7255 0.7464 0.2702 0.6978 0.7415 0.6801 0.5347 0.2797 0.6207 0.6381 0.4554 0.3257 0.6210 0.7127 0.6768 0.7268 0.7021 0.4113 0.4995 0.5292 0.4924 0.6034 0.7431 0.2769 0.3012 0.3439 0.7499 0.2585 0.3201 0.4789 0.3782 0.7387 0.4151 0.6407 0.7162 0.1639 0.4936 0.5522 0.2489 0.2639 0.6963 0.6574 0.1734 0.1156 0.4570 0.0633 0.5878 0.4937 0.7492 0.2147 0.7500 0.6839 0.0539 0.2008 0.6537 0.3088 0.7499 0.0990 0.7417 0.3492 0.5194 0.0886 0.2052 0.6468 0.6420 0.6422 0.3246 0.6841 0.5765 0.3094 0.2003 0.7375 0.7025 0.1085 0.1310 0.6460 0.1284 0.5085 0.7424 0.5888 0.5631 0.1491 0.5859 0.5155 0.5893 0.5045 0.5324 0.1700 0.6988 0.0980 0.3260 0.5036 0.6442 0.6531 0.7262 0.3243 0.6241 0.2713 0.2922 0.3292 0.4950 0.2603 0.2559 0.3990 0.7117 0.4204 0.6993 0.2699 0.5245 0.6873 0.7336 0.1731 0.6704 0.3470 0.3984 0.6212 0.2707 0.5948 0.2519 0.4259 0.2694 0.6348 0.3338 0.6232 0.2091 0.7248 0.6386 0.7372 0.6763 0.6006 0.3521 0.2694 0.6339 0.6375 0.4049 0.2789 0.2909 0.2111 0.2636 0.1122 0.6552 0.1049 0.1128 0.2304 0.7317 0.4060 0.2258 0.6695 0.6047 0.3983 0.4576 0.7127 0.6024 0.6245 0.1023 0.7005 0.7500 0.3054 0.2553 0.1328 0.2319 0.1313 0.1949 0.3075
0.8570 0.8560 0.8560 0.8569 0.8568 0.8560 0.8554 0.8472 0.8552 0.8257 0.8409 0.8548 0.4255 0.8220 0.8515 0.8096 0.6969 0.4372 0.7659 0.7790 0.6258 0.4914 0.7662 0.8323 0.8073 0.8418 0.8250 0.5828 0.6662 0.6922 0.6599 0.7527 0.8526 0.4337 0.4629 0.5118 0.8571 0.4109 0.4849 0.6477 0.5488 0.8497 0.5867 0.7810 0.8346 0.2816 0.6609 0.7115 0.3986 0.4176 0.8209 0.7933 0.2955 0.2072 0.6273 0.1191 0.7404 0.6610 0.8566 0.3534 0.8571 0.8123 0.1023 0.3345 0.7906 0.4719 0.8571 0.1801 0.8517 0.5176 0.6837 0.1628 0.3405 0.7855 0.7820 0.7821 0.4902 0.8124 0.7314 0.4725 0.3338 0.8489 0.8252 0.1958 0.2317 0.7849 0.2277 0.6741 0.8522 0.7412 0.7205 0.2595 0.7389 0.6803 0.7416 0.6706 0.6948 0.2906 0.8227 0.1785 0.4917 0.6698 0.7836 0.7901 0.8414 0.4897 0.7685 0.4268 0.4523 0.4953 0.6622 0.4131 0.4075 0.5704 0.8316 0.5919 0.8231 0.4251 0.6881 0.8147 0.8463 0.2951 0.8027 0.5152 0.5698 0.7663 0.4261 0.7459 0.4024 0.5974 0.4245 0.7766 0.5005 0.7679 0.3459 0.8404 0.7795 0.8487 0.8069 0.7505 0.5209 0.4245 0.7759 0.7786 0.5764 0.4361 0.4507 0.3486 0.4172 0.2017 0.7917 0.1900 0.2027 0.3745 0.8450 0.5775 0.3684 0.8020 0.7537 0.5697 0.6278 0.8322 0.7519 0.7688 0.1857 0.8239 0.8571 0.4679 0.4067 0.2344 0.3765 0.2321 0.3263 0.4703
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
6 6 6 6 6 6 6 6 7 6 1 6 7 6 8 6 8 7 6 6 6 6 6 6 6 6 6 7 1 6 6 6 6 6 16 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 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 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
8104.6370 38300.9300 44036.6088
0.99999 -0.00411 -0.00032 0.00411 0.99999 -0.00223 0.00033 0.00223 1.00000
1
0.01069 0.00226 0.00197
0.22268 0.04712 0.04098
16.62 17.52 19.68 29.96 35.58 50.64 71.58 76.30 98.00 109.02 131.24 156.22 180.22 203.41 206.46 245.33 267.16 278.92 308.59 334.07 353.60 370.98 381.71 400.68 407.34 436.77 488.96 580.79 601.26 629.26 652.09 685.71 693.76 720.44 739.49 775.66 795.30 801.71 824.89 835.06 845.29 855.19 873.48 875.98 910.95 917.56 940.99 944.21 981.04 1026.27 1034.08 1058.38 1096.83 1137.31 1143.98 1164.90 1171.81 1182.94 1197.80 1222.46 1228.38 1241.49 1246.25 1289.23 1314.23 1339.91 1367.19 1368.04 1376.82 1398.25 1401.62 1424.35 1446.75 1504.44 1517.29 1519.23 1520.18 1530.48 1553.66 1573.48 1589.73 1592.20 1610.93 1620.65 1625.24 1627.44 1660.08 1662.84 1665.09 1705.78 1721.51 1730.92 1742.33 1756.50 1767.08 1792.79 1814.06 1825.23 1848.01 1867.70 1869.31 1882.40 1902.24 1913.27 1916.81 1933.62 1949.85 1957.55 1986.17 2001.27 2036.95 2040.10 2048.86 2061.36 2071.73 2095.52 2111.31 2123.71 2161.48 2175.93 2197.18 2211.88 2233.40 2237.62 2245.93 2254.28 2272.65 2297.19 2334.97 2342.31 2351.62 2355.56 2365.93 2379.53 2383.22 2390.84 2411.76 2447.10 2504.40 2535.37 2535.54 2546.66 2580.73 2605.23 2661.40 2768.71 2826.71 4601.85 4638.95 4658.24 4676.58 4679.71 4691.54 4701.95 4719.35 4729.86 4753.30 4759.89 4778.38 4783.68 4828.70 4840.22 4865.92 4877.43 4878.98 4886.76 4893.07 4905.70 4908.39 4918.64 4958.90 5541.34 5547.44 5571.12
0.530590
0.558071
0.559015
0.465757
-1764.616613
-1764.589132
-1764.588187
-1764.681446
3.127922D-04
MUNgauss
RevisionA2.0
retrievium
31-Dec-2020
DUDE c1ccc2c(c1)CCN2[C@H](CNC(=O)C(=O)NCCC3=c4ccccc4=[NH+]C3)c5cccs5 C63706826
RHF
6-31G(d)
(6D,10F)
C1
459.185473
|X|Y|Z|
62.265672 28.975182 140.604990
63.303132
31
|36.858105|
|13.786242|36.858105|
|7.874467|13.679908|36.858105|
|6.873609|7.987355|13.772061|36.858105|
|7.968981|6.922718|7.906837|13.672084|36.858105|
|13.677664|7.943482|6.815039|7.917358|13.852308|36.858105|
|4.949400|4.490705|5.180796|8.071155|12.620733|7.269529|36.858105|
|4.078912|4.107979|5.208127|8.237536|8.070715|5.136528|12.410537|36.858105|
|4.573299|5.092611|7.550467|13.520577|8.284154|5.294631|8.040800|12.963246|53.358707|
|3.678129|4.289254|6.206082|7.649855|5.227454|3.924471|5.074715|7.540729|17.781389|36.858105|
|3.810711|4.732356|7.191731|7.381927|4.847439|3.840684|4.345767|5.617215|12.689495|17.630855|0.500000|
|2.948389|3.308918|4.349554|5.121200|4.024625|3.161953|4.238588|6.048923|10.608519|12.427384|0.251420|36.858105|
|2.961520|3.309966|4.268114|4.919109|3.955627|3.160872|4.116976|5.280239|9.297618|7.825263|0.201281|13.141032|53.358707|
|2.516273|2.786893|3.412939|3.716748|3.140173|2.635391|3.249736|3.900427|6.312449|5.232282|0.144101|7.799318|19.586247|36.858105|
|2.216439|2.447342|2.939513|3.138324|2.691704|2.301505|2.788659|3.341890|5.215273|4.505285|0.124119|6.650460|11.441771|15.841043|73.516695|
|2.460091|2.685071|3.165789|3.378169|2.962765|2.560458|3.029375|3.381723|5.330230|4.013253|0.113673|5.029902|10.822218|12.396125|14.313398|36.858105|
|2.720135|2.935138|3.423777|3.683883|3.288482|2.850743|3.334088|3.566024|5.623905|3.936369|0.111568|4.563921|9.501092|7.885978|9.788965|15.771453|73.516695|
|2.116285|2.293773|2.629211|2.742929|2.455158|2.177753|2.504489|2.752878|4.208518|3.220657|0.091718|3.940772|7.287724|7.942782|12.778908|14.290995|15.095259|53.358707|
|1.984998|2.125042|2.365091|2.433067|2.230609|2.027773|2.255662|2.393499|3.597883|2.674340|0.076559|3.092969|5.399329|5.059065|8.287251|7.891140|12.269902|18.004978|36.858105|
|1.918897|2.006095|2.202287|2.311322|2.182895|1.992914|2.255234|2.345241|3.407571|2.454959|0.068619|2.808857|4.801636|4.215550|6.819654|6.102290|10.903765|10.367492|12.212606|36.858105|
|1.970624|2.037114|2.189930|2.278126|2.188761|2.037287|2.232142|2.248893|3.260044|2.290730|0.064462|2.521079|4.235911|3.489703|5.542599|4.819565|9.714814|7.133615|7.495150|12.727531|36.858105|
|1.787445|1.834609|1.937251|1.992776|1.934691|1.833286|1.960112|1.953914|2.807789|1.978053|0.055805|2.139765|3.474250|2.809106|4.586299|3.618279|7.056782|5.375070|5.361843|7.394976|14.038419|36.858105|
|1.578044|1.620867|1.706338|1.747435|1.695494|1.612403|1.720736|1.727973|2.467441|1.762865|0.049679|1.910932|3.034027|2.467745|4.153201|3.051674|5.668129|4.673360|4.549836|5.808325|7.424125|13.198394|36.858105|
|1.478352|1.509401|1.569591|1.597631|1.562141|1.503414|1.577112|1.569276|2.230446|1.589222|0.044842|1.698358|2.650752|2.116922|3.578382|2.540023|4.737355|3.789843|3.492142|4.142301|5.134249|7.953730|14.204907|36.858105|
|1.525077|1.545361|1.588052|1.610324|1.588741|1.546422|1.592858|1.562117|2.218185|1.562650|0.044175|1.645200|2.558821|2.004481|3.348247|2.389383|4.564641|3.450321|3.091380|3.587599|4.646202|6.879509|7.864372|13.164902|36.858105|
|1.693071|1.708293|1.748766|1.774820|1.759510|1.718580|1.756241|1.703481|2.426252|1.687733|0.047773|1.764217|2.769436|2.145743|3.521521|2.590284|5.100475|3.647863|3.252393|3.797164|5.284768|7.648927|6.609653|7.709500|14.066282|36.858105|
|1.863978|1.892133|1.963379|2.008146|1.976807|1.904595|1.981606|1.931745|2.770477|1.919369|0.054300|2.027541|3.257511|2.547666|4.111661|3.196118|6.462804|4.489930|4.141245|5.099239|8.411571|13.192842|7.642821|6.815103|8.073766|13.437657|36.858105|
|2.131037|2.154657|2.236010|2.298608|2.273183|2.188037|2.267836|2.181578|3.146664|2.138897|0.060541|2.239582|3.652142|2.801732|4.402380|3.566606|7.638221|4.763717|4.231465|5.085289|8.272437|8.449921|5.294945|4.657834|5.260347|7.719615|14.518021|53.358707|
|2.236354|2.234248|2.280000|2.332826|2.338793|2.289044|2.308536|2.177971|3.133337|2.102828|0.059599|2.160376|3.476643|2.604449|4.085988|3.215613|6.908618|4.192419|3.564291|4.077454|5.825220|5.921205|4.235083|3.951123|4.643189|6.814761|9.281281|26.013761|0.500000|
|2.272849|2.329663|2.487198|2.596912|2.522746|2.359482|2.547341|2.499996|3.645613|2.480745|0.069962|2.660771|4.517782|3.536240|5.397228|4.842118|11.074377|6.321569|5.700999|7.254810|12.708012|8.208901|5.077547|4.101636|4.150756|5.192257|8.361093|17.898744|0.243974|36.858105|
|3.328250|3.797463|5.048119|5.772871|4.430014|3.513361|4.347530|6.166627|10.277633|12.545776|0.252420|7.524277|6.838438|3.892445|6.467558|3.098282|5.348416|3.578882|2.236224|2.073973|1.942955|1.711920|1.551046|1.413299|1.390041|1.487760|1.665095|2.488818|0.050137|2.072859|36.858105|
|3.384046|3.947769|5.039330|5.146055|4.048010|3.413758|3.731760|4.696962|7.621172|7.452970|0.198425|5.082118|5.283727|3.189576|5.384339|2.655746|4.628950|3.142622|2.008578|1.858821|1.763869|1.575156|1.435776|1.319942|1.304626|1.393871|1.544204|2.297765|0.046597|1.881879|14.125038|36.858105|
|2.841335|3.164515|3.733772|3.846513|3.301268|2.888184|3.166277|3.849738|5.626190|5.019937|0.130708|3.986873|4.263937|2.683351|4.654977|2.268213|3.932216|2.748518|1.776442|1.660336|1.574877|1.420722|1.308384|1.209558|1.193893|1.267011|1.391453|2.050496|0.041576|1.662697|8.174915|13.276247|36.858105|
|2.550639|2.760163|3.239484|3.499639|3.097695|2.671326|3.142178|3.935660|5.398347|4.780874|0.117115|4.104965|4.283629|2.711195|4.767620|2.264349|3.889812|2.754209|1.769821|1.668371|1.568704|1.412677|1.305145|1.203668|1.182636|1.250768|1.375104|2.019010|0.040752|1.643794|7.654667|8.247414|14.180481|36.858105|
|2.675436|2.888894|3.528722|4.065475|3.527036|2.889040|3.773259|5.254095|7.023087|6.622860|0.143573|5.978289|5.629321|3.417300|5.948122|2.736605|4.655159|3.253586|2.042883|1.929130|1.790112|1.588342|1.456103|1.329395|1.300067|1.379276|1.534157|2.265806|0.045440|1.877459|10.934416|7.480331|7.473080|11.050453|388.023441|
|17.726538|8.922410|5.619005|4.953123|5.659618|8.882522|4.009875|3.349535|4.949267|3.053107|0.087949|2.529900|3.471996|2.221514|3.523261|2.198210|4.303543|2.619549|1.830468|1.778465|1.842506|1.693398|1.503512|1.421025|1.475515|1.637013|1.780880|2.754562|0.059466|2.117466|2.829949|2.915193|2.525927|2.277896|16.686228|0.500000|
|8.941941|17.711760|8.935832|5.674775|4.977331|5.647925|3.583798|3.375837|5.590445|3.710721|0.116542|2.958422|4.042324|2.574469|4.081720|2.500947|4.806546|2.962936|2.036949|1.906327|1.941865|1.766448|1.571062|1.471121|1.508742|1.661886|1.825305|2.804276|0.059385|2.200860|3.374691|3.612291|2.958865|2.556361|18.580021|0.215521|0.500000|
|5.632089|8.920055|17.737578|8.836535|5.610122|4.923755|4.219783|4.542645|9.089796|6.608184|0.248578|4.621303|6.114458|3.636929|5.625740|3.305781|6.182194|3.756538|2.454421|2.231988|2.192859|1.937620|1.716129|1.573882|1.581415|1.730039|1.943187|2.982809|0.061432|2.450668|5.333813|5.475349|3.918038|3.329954|25.569384|0.124128|0.216874|0.500000|
|8.877207|5.644395|4.920503|5.631351|8.934328|17.700040|6.548904|4.483709|5.851502|3.308075|0.088774|2.777588|3.790554|2.371478|3.720238|2.329337|4.604803|2.734285|1.891603|1.887120|1.942962|1.765036|1.557974|1.461781|1.510987|1.679417|1.846050|2.877211|0.061839|2.247152|3.035392|2.947144|2.583246|2.433821|18.582883|0.213893|0.124098|0.107005|0.500000|
|4.457432|3.908293|4.259153|5.909890|8.718081|6.468078|17.588081|8.719234|7.900987|4.177257|0.100583|3.579183|4.634901|2.789292|4.370919|2.609346|5.025971|3.012820|2.015712|2.031381|2.015246|1.794616|1.592233|1.470734|1.487819|1.631319|1.818563|2.800725|0.058348|2.271603|3.874434|3.432868|3.044473|3.064100|25.373810|0.104818|0.089081|0.098816|0.181868|0.500000|
|4.438254|4.022577|4.521597|6.436615|8.865531|6.211641|17.516614|8.756578|8.997095|4.447715|0.108732|4.009804|5.664066|3.349850|5.033674|3.238428|6.530593|3.617087|2.416306|2.465911|2.465903|2.147809|1.863037|1.700663|1.723099|1.916096|2.182567|3.447130|0.071791|2.867965|3.699659|3.182484|2.733931|2.734215|23.367239|0.103042|0.091401|0.105270|0.164489|0.301827|0.500000|
|3.798514|3.822012|4.709790|6.752803|6.653232|4.655249|8.817260|17.555161|12.270267|6.898289|0.143322|5.397004|5.997705|3.404253|5.400846|2.925046|5.353011|3.337565|2.144464|2.092970|2.002514|1.763155|1.579369|1.443833|1.435397|1.553056|1.741173|2.641673|0.053851|2.191264|6.948104|5.313236|4.510890|4.747019|45.516416|0.088265|0.088880|0.116649|0.115353|0.223343|0.175049|0.500000|
|3.386346|3.415635|4.201531|5.925798|5.803695|4.122350|8.676722|17.592943|12.264315|6.605686|0.138117|6.464042|7.849667|4.279147|6.496443|3.656865|6.761326|4.029356|2.540494|2.521624|2.377963|2.046530|1.809901|1.631383|1.611473|1.751247|1.998843|3.060492|0.061660|2.613975|5.368876|4.043709|3.440442|3.652555|36.103773|0.079704|0.080537|0.106570|0.104157|0.191869|0.220437|0.301113|0.500000|
|2.635455|2.983681|3.815256|4.189802|3.359762|2.753229|3.447310|4.594076|7.678972|8.832737|0.218785|17.645043|12.548083|7.389530|13.226556|4.683242|7.221163|5.290479|3.027919|2.686023|2.384277|2.043882|1.850638|1.647280|1.585119|1.683604|1.921139|2.846201|0.055786|2.460876|6.915245|5.000867|4.035140|4.160834|41.281504|0.063887|0.076180|0.116834|0.067832|0.083625|0.090855|0.120808|0.133471|0.500000|
|2.744151|2.973340|3.758491|4.562457|3.846728|3.018912|4.342787|6.467192|9.333756|8.753775|0.174964|17.566289|12.439089|6.455006|10.382782|4.464513|7.289932|4.916700|2.883957|2.706542|2.421287|2.065124|1.855169|1.651652|1.597078|1.706355|1.953386|2.921549|0.057498|2.537180|6.773592|4.593910|3.843594|4.198942|47.031123|0.066013|0.073648|0.106472|0.075284|0.104257|0.114516|0.164311|0.215516|0.303305|0.500000|
|3.343720|3.709366|4.827859|5.790056|4.643032|3.626010|4.795327|5.894672|10.812812|7.400410|0.193313|9.032668|25.986445|9.502794|10.833186|7.692291|14.522280|6.845525|3.944288|3.612826|3.303125|2.686570|2.300551|2.013734|1.967658|2.161339|2.564699|4.012128|0.078684|3.686364|4.694972|3.726996|2.992599|2.962769|26.972074|0.078859|0.090423|0.135387|0.087719|0.105864|0.138937|0.128518|0.174508|0.180856|0.200098|0.500000|
|1.985088|2.158596|2.479057|2.577303|2.297073|2.037536|2.349587|2.623758|3.988778|3.151056|0.089483|3.940223|6.904580|7.772431|15.264395|9.540826|10.909839|25.992360|8.906919|5.898469|4.233169|3.388641|3.079694|2.543877|2.302118|2.391443|2.858125|4.046399|0.073804|3.749851|2.627324|2.308133|2.036941|2.054644|17.252175|0.050264|0.057188|0.072990|0.052270|0.058230|0.068224|0.066001|0.078498|0.112609|0.100874|0.125494|0.500000|
|2.095766|2.259575|2.495905|2.519708|2.299895|2.112905|2.276900|2.382671|3.641672|2.682939|0.078303|3.006503|5.240717|4.677577|7.436936|7.160961|12.548799|12.560979|17.592917|8.709708|7.498935|5.526477|4.496039|3.540651|3.232867|3.485833|4.491752|6.405154|0.110190|6.295620|2.231661|2.027117|1.779741|1.751663|14.227448|0.053796|0.060603|0.072219|0.054486|0.056269|0.067651|0.059160|0.069000|0.081354|0.076556|0.109306|0.186573|0.500000|
|1.802523|1.929961|2.131131|2.172581|1.996421|1.829956|2.014765|2.142365|3.196990|2.412095|0.069180|2.776096|4.642472|4.303477|7.548955|5.823710|8.927843|12.666644|17.641448|8.768498|5.969321|4.866045|4.547485|3.513568|3.017630|3.060139|3.731843|4.951440|0.086399|4.506854|2.063144|1.872028|1.674245|1.670598|13.559929|0.046508|0.051857|0.061795|0.047618|0.050583|0.059303|0.054121|0.062914|0.077211|0.072370|0.092252|0.229914|0.304144|0.500000|
|1.732269|1.803254|1.965609|2.057967|1.955978|1.797178|2.029460|2.113190|3.029921|2.203088|0.061310|2.517193|4.154168|3.620996|6.134183|4.780081|8.198043|8.251718|8.724291|17.607739|8.980600|6.965414|6.463083|4.451896|3.638959|3.656843|4.649311|5.890972|0.098433|5.457637|1.899220|1.712332|1.547812|1.563250|12.762821|0.044895|0.047837|0.055391|0.047595|0.051432|0.061161|0.053086|0.063173|0.067783|0.068230|0.085253|0.145680|0.179436|0.229970|0.500000|
|2.005644|2.084598|2.312149|2.480670|2.353524|2.116317|2.483999|2.602077|3.730046|2.659512|0.072985|3.101172|5.392504|4.719861|7.434186|6.845089|12.352438|10.393596|8.792162|17.613139|9.057254|5.759220|4.620364|3.519012|3.154763|3.384578|4.438019|6.371591|0.107895|6.830367|2.225386|1.965327|1.751998|1.774606|14.823568|0.051246|0.054365|0.064531|0.055703|0.061848|0.076346|0.063842|0.079263|0.080881|0.084355|0.113339|0.164714|0.185429|0.181135|0.303799|0.500000|
|1.520127|1.568761|1.664006|1.708035|1.646996|1.555442|1.680062|1.707930|2.436944|1.761105|0.049514|1.932613|3.060187|2.531226|4.335372|3.108597|5.583397|4.930601|4.836485|6.142713|6.561789|8.706154|17.747480|9.033877|5.587963|4.816036|5.495396|5.837695|0.098114|4.425259|1.554642|1.435033|1.311682|1.314052|10.450330|0.040106|0.042225|0.046743|0.041646|0.043229|0.050257|0.043525|0.049967|0.052411|0.052271|0.063532|0.091972|0.125599|0.141991|0.215179|0.133326|0.500000|
|1.366903|1.396175|1.450327|1.473782|1.440444|1.387976|1.455633|1.454030|2.060090|1.477531|0.041651|1.579256|2.436932|1.946807|3.333432|2.290806|4.201692|3.435755|3.095729|3.561069|4.102534|5.625859|9.047085|17.756453|8.768833|5.587378|4.927401|5.022402|0.089949|3.354915|1.325495|1.242108|1.144860|1.141237|8.921655|0.036587|0.037909|0.040496|0.037545|0.037904|0.043331|0.037407|0.041975|0.042818|0.042790|0.051003|0.065298|0.086008|0.088760|0.108846|0.085558|0.215789|0.500000|
|1.430148|1.444459|1.474404|1.489909|1.475361|1.445688|1.475905|1.443580|2.042578|1.440946|0.040732|1.507473|2.317017|1.802268|3.029686|2.107949|3.997917|3.025678|2.645082|2.988699|3.681497|4.956821|5.656538|8.797189|17.722930|9.095804|5.701135|5.716199|0.108502|3.397043|1.292701|1.220076|1.122065|1.110761|8.625210|0.038667|0.039329|0.040757|0.039398|0.038531|0.044126|0.037066|0.041212|0.040461|0.040729|0.049348|0.056800|0.076608|0.072459|0.084617|0.074487|0.124072|0.215619|0.500000|
|1.709553|1.711340|1.730956|1.749769|1.749650|1.729402|1.735347|1.664056|2.364179|1.633280|0.046269|1.686118|2.623413|2.002241|3.278437|2.377433|4.710241|3.284486|2.841473|3.224486|4.289144|5.492314|4.816608|5.520873|8.950040|17.753024|8.751404|9.236166|0.192656|4.539067|1.445952|1.362236|1.239708|1.219931|9.512031|0.046274|0.046363|0.047294|0.047216|0.044956|0.052562|0.042227|0.047179|0.044581|0.045303|0.057175|0.060190|0.085066|0.074086|0.085457|0.082099|0.105235|0.123162|0.216817|0.500000|
|2.363141|2.387464|2.563336|2.749487|2.717717|2.511043|2.815104|2.735345|3.904390|2.600196|0.071951|2.799718|4.762411|3.635594|5.472911|4.848678|11.364101|6.014060|4.969506|6.486998|8.890124|6.234402|4.299832|3.566271|3.604117|4.385260|6.317723|12.326455|0.204734|17.559934|2.162572|1.942454|1.716697|1.708938|14.027225|0.060746|0.061703|0.069103|0.066873|0.069493|0.090260|0.065810|0.080572|0.070652|0.075351|0.109930|0.100398|0.142060|0.110401|0.139770|0.196891|0.107726|0.083232|0.084209|0.110352|0.500000|
|2.496544|2.606014|2.807558|2.890426|2.747257|2.558454|2.710274|2.676404|4.025880|2.742697|0.078723|2.917623|5.073021|3.952616|5.878639|5.604029|13.845695|6.966630|6.080603|6.477749|8.839744|6.195708|4.277467|3.551247|3.591259|4.370528|6.286507|12.285384|0.205158|17.597958|2.250669|2.044089|1.782626|1.746463|14.195332|0.064056|0.068471|0.077465|0.066547|0.066144|0.084019|0.064714|0.076738|0.074758|0.075527|0.117040|0.112246|0.205884|0.129613|0.134244|0.169679|0.107188|0.082917|0.083960|0.110104|0.303100|0.500000|
|3.755857|4.627624|5.969099|5.445817|4.150648|3.610713|3.600018|4.274198|7.291598|6.686271|0.205449|4.554243|5.063944|3.089381|5.155515|2.635863|4.648497|3.121283|2.015034|1.852319|1.775046|1.589870|1.445425|1.332511|1.323092|1.418139|1.568628|2.341246|0.047701|1.907026|8.922508|17.743179|8.609873|5.742113|37.758752|0.089455|0.120076|0.191547|0.084963|0.091049|0.086072|0.127530|0.101315|0.124309|0.110814|0.101454|0.063201|0.057227|0.052127|0.047221|0.053923|0.039958|0.034779|0.034396|0.038621|0.054244|0.058041|0.500000|
|2.695240|2.989138|3.387320|3.368094|2.960137|2.683016|2.794072|3.242989|4.713044|4.019524|0.109016|3.291960|3.677409|2.365519|4.122266|2.042280|3.555762|2.505150|1.639461|1.533821|1.464258|1.331561|1.231690|1.144940|1.132909|1.199907|1.309153|1.921872|0.039086|1.543730|5.707058|8.587541|17.752427|8.920141|37.756114|0.067807|0.079454|0.098773|0.067315|0.075586|0.067761|0.103216|0.080991|0.093135|0.087941|0.072385|0.051557|0.045821|0.043168|0.039881|0.044640|0.034257|0.030180|0.029688|0.032711|0.044051|0.045888|0.202149|0.500000|
|2.267551|2.412532|2.753729|2.956031|2.699245|2.376034|2.773246|3.360620|4.482069|3.807388|0.094958|3.442495|3.720689|2.413707|4.295241|2.045130|3.509583|2.522825|1.634909|1.551273|1.459284|1.322634|1.229807|1.138202|1.117252|1.176599|1.286717|1.877996|0.037896|1.519673|5.392908|5.688709|8.765363|17.789844|55.425472|0.057114|0.062667|0.078034|0.061207|0.076606|0.068040|0.111043|0.088665|0.097607|0.099729|0.071680|0.052474|0.044784|0.043147|0.040678|0.045751|0.034457|0.030087|0.029237|0.031895|0.043870|0.044518|0.122656|0.203481|0.500000|
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