Version2.2
2021-02-12T09:03:43Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
23-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc2c(c1)cc(cn2)C[C@@H](COc3cc(cnc3)c4ccc5cnccc5c4)[NH3+] C14957811
RHF
6-31G(d)
(6D,7F)
c1ccc2c(c1)cc(cn2)C[C@@H](COc3cc(cnc3)c4ccc5cnccc5c4)[NH3+]
C01[X(C26H23N4O1)]
156
C1
511
[NH3+][C@@H](Cc1cnc2c(c1)cccc2)COc1cncc(c1)c1ccc2c(c1)ccnc2
[NH3+][C@@H](Cc1cnc2c(c1)cccc2)COc1cncc(c1)c1ccc2c(c1)ccnc2
[NH3+][C@H](COc1cncc(c1)c2ccc3cnccc3c2)Cc4cnc5ccccc5c4
InChIKey=XUWKMEBHOZHGMG-DEOSSOPVSA-O
InChI=1S/C26H22N4O/c27-24(10-18-9-21-3-1-2-4-26(21)30-13-18)17-31-25-12-23(15-29-16-25)19-5-6-22-14-28-8-7-20(22)11-19/h1-9,11-16,24H,10,17,27H2/p+1/t24-/m0/s1
InChI=1/C26H22N4O/c27-24(10-18-9-21-3-1-2-4-26(21)30-13-18)17-31-25-12-23(15-29-16-25)19-5-6-22-14-28-8-7-20(22)11-19/h1-9,11-16,24H,10,17,27H2/p+1/t24-/m0/s1/fC26H23N4O/h27H/q+1
c1ccc2c(c1)cc(cn2)C[C@@H](COc3cc(cnc3)c4ccc5cnccc5c4)[NH3+]
C01[X(C26H23N4O1)]
156
C01
511
[NH3+][C@@H](Cc1cnc2c(c1)cccc2)COc1cncc(c1)c1ccc2c(c1)ccnc2
[NH3][C@@H](C[C]1[CH]=[N][C]2[C]([CH]1)[CH]=[CH][CH]=[CH]2)CO[C]1[CH][N][CH][C]([CH]1)[C]1[CH]=[CH][C]2[C]([CH]1)[CH][CH][N][CH]2
[NH3][C@H](CO[C]1[CH][N][CH][C]([CH]1)[C]2[CH][C]3[CH][CH][N][CH][C]3C=C2)C[C]4[CH][C]5C=CC=C[C]5N=C4
InChIKey=ZVEFWNXKXFXCEO-DEOSSOPVSA-N
InChI=1S/C26H23N4O/c27-24(10-18-9-21-3-1-2-4-26(21)30-13-18)17-31-25-12-23(15-29-16-25)19-5-6-22-14-28-8-7-20(22)11-19/h1-9,11-16,24H,10,17H2,27H3/t24-/m0/s1
InChI=1/C26H23N4O/c27-24(10-18-9-21-3-1-2-4-26(21)30-13-18)17-31-25-12-23(15-29-16-25)19-5-6-22-14-28-8-7-20(22)11-19/h1-9,11-16,24H,10,17H2,27H3/t24-/m0/s1
2557.7325466677
-1290.4336903
1-A
28841.8305
107
404
511
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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9.33207
-13.6694 0.9485 3.9350
14.2561
|XX|YY|ZZ|XY|XZ|YZ|
-105.6497 -173.8343 -165.2621 10.0018 -18.9446 3.5311
|XX|YY|ZZ|XY|XZ|YZ|
42.5990 -25.5856 -17.0134 10.0018 -18.9446 3.5311
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-674.5473 -14.2948 24.2917 -104.0255 -22.8199 198.3044 -17.0558 1.4286 -17.6024 48.5894
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-33218.9430 -2923.8792 -1003.2427 2717.7240 -551.5254 0.0464 51.0705 -110.0825 12.7165 -6481.5595 -5751.3890 -614.5824 171.9519 -93.8906 -60.8291
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407.18719
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|
10.7175 17.4690 18.8705 33.6918 48.1575 54.7666 72.7649 79.8655 101.8520 133.5464 151.0718 157.3846 200.3424 207.9231 209.8092 235.0646 259.9325 270.2011 288.4308 297.6317 305.3477 330.0796 363.5480 433.4889 441.2137 449.2954 456.5584 475.2899 486.0631 513.8249 536.4115 539.6088 543.4336 557.9537 572.3555 574.3768 596.0187 604.0625 612.4297 665.9285 667.9720 679.8155 703.1322 718.2573 751.0129 760.3442 787.5348 796.9180 841.7644 844.0211 852.2983 859.1311 861.1447 880.2905 897.4512 910.6746 937.4135 948.4701 981.7573 993.0156 1000.6330 1004.3970 1027.0783 1035.4125 1042.8181 1044.4161 1048.0308 1056.5807 1061.3475 1067.5640 1077.2268 1089.4304 1102.0643 1106.8284 1107.7860 1109.6878 1117.2325 1123.9860 1142.4633 1148.3222 1164.7880 1174.7751 1195.3049 1200.5675 1216.9873 1223.2100 1246.5556 1281.7316 1284.2481 1289.9261 1308.8193 1311.1866 1318.4457 1342.2418 1357.7712 1369.1895 1387.8982 1393.1923 1404.8335 1421.6789 1427.6146 1437.2446 1471.0684 1473.0577 1485.1580 1491.3516 1494.4369 1514.3035 1521.0737 1535.2418 1551.8468 1557.5469 1588.3804 1593.0096 1606.6740 1620.8687 1624.5493 1631.4797 1647.9273 1659.7183 1667.9439 1670.5894 1673.5839 1777.2542 1778.3701 1786.2077 1803.4572 1808.8887 1817.3732 1819.0673 1831.0031 1835.4117 1848.7518 3210.8649 3220.1189 3261.7809 3281.2295 3308.8311 3330.2597 3343.9006 3349.8728 3364.3275 3365.6180 3370.1208 3377.4857 3383.5866 3383.5926 3388.6241 3389.7710 3396.0948 3397.7226 3400.6536 3410.7338 3623.2645 3726.4305 3732.0332
5.0958 4.8571 6.1626 5.4899 4.1510 5.2155 4.8918 4.7313 5.4671 6.8963 3.0244 5.2917 4.4443 3.8411 3.9410 1.0788 3.8190 4.8348 5.5183 4.2573 3.4666 3.5239 5.2706 3.4623 3.3314 3.3730 3.5712 2.8581 3.1158 3.9042 2.7943 3.7272 3.1209 4.6438 7.1473 6.7013 6.6671 5.0748 4.8177 5.2853 6.7455 5.3568 7.0142 3.5477 4.3603 5.1802 2.3051 4.8939 5.0435 2.7005 1.7246 5.2432 3.2891 2.4681 5.9505 1.4369 1.3753 2.7589 1.4845 2.2798 3.4631 1.7266 1.4947 2.1134 2.5001 1.7455 1.3780 1.6226 2.9056 1.3979 1.3908 1.4295 2.5067 1.7374 1.3430 2.8014 5.1971 1.4187 1.3444 2.6015 2.1897 3.2644 2.7768 2.4482 2.4559 2.5024 1.7351 1.5968 1.4756 1.4709 1.3486 1.8963 1.9580 1.7632 1.3193 2.2048 1.6344 2.0354 1.5602 1.3555 1.3326 2.6344 3.3802 1.3785 3.1648 3.4789 3.4396 1.9326 1.6523 1.4908 1.2953 2.1044 1.6252 2.4091 2.7597 2.3078 1.1555 2.3623 2.5836 1.2187 3.0466 3.0345 1.1147 5.2836 6.7692 6.1448 5.3280 1.2041 6.0413 3.5846 1.0994 4.5815 6.1556 1.0634 1.0638 1.1042 1.1018 1.0908 1.0912 1.0926 1.0919 1.0884 1.0899 1.0922 1.0897 1.0967 1.0920 1.0910 1.0934 1.0938 1.0955 1.0980 1.0979 1.0316 1.0958 1.0948
0.0003 0.0009 0.0013 0.0037 0.0057 0.0092 0.0153 0.0178 0.0334 0.0725 0.0407 0.0772 0.1051 0.0978 0.1022 0.0351 0.1520 0.2080 0.2705 0.2222 0.1904 0.2262 0.4104 0.3833 0.3821 0.4012 0.4386 0.3804 0.4337 0.6073 0.4737 0.6394 0.5430 0.8518 1.3795 1.3026 1.3954 1.0910 1.0646 1.3809 1.7733 1.4586 2.0432 1.0783 1.4490 1.7645 0.8423 1.8312 2.1055 1.1334 0.7381 2.2802 1.4371 1.1268 2.8238 0.7021 0.7121 1.4623 0.8430 1.3245 2.0430 1.0262 0.9290 1.3349 1.6018 1.1218 0.8918 1.0672 1.9284 0.9387 0.9509 0.9996 1.7937 1.2540 0.9710 2.0325 3.8221 1.0560 1.0339 2.0211 1.7504 2.6544 2.3375 2.0791 2.1431 2.2060 1.5885 1.5456 1.4339 1.4420 1.3611 1.9208 2.0054 1.8716 1.4330 2.4352 1.8549 2.3277 1.8142 1.6142 1.6002 3.2063 4.3098 1.7624 4.1128 4.5589 4.5260 2.6111 2.2524 2.0703 1.8379 3.0078 2.4159 3.6020 4.1972 3.5722 1.7967 3.7047 4.1338 1.9780 4.9937 4.9897 1.8395 9.8329 12.6134 11.5511 10.2100 2.3214 11.7563 6.9885 2.1716 9.0933 12.3959 6.4594 6.4992 6.9218 6.9889 7.0366 7.1301 7.1982 7.2193 7.2586 7.2741 7.3086 7.3242 7.3977 7.3662 7.3809 7.4024 7.4324 7.4514 7.4811 7.5248 7.9791 8.9653 8.9838
2.3794 1.7535 2.5381 1.7894 3.3838 0.9814 4.5652 2.3810 2.3940 0.1807 12.2986 10.8492 5.6414 2.8872 2.1569 5.0704 25.6150 1.1935 3.7076 0.8452 0.8793 23.4688 3.9199 0.0855 0.3230 2.0706 3.4610 3.5602 6.9761 5.5024 9.3426 8.1243 4.4915 4.2254 0.9522 0.5681 6.3090 6.3278 2.2852 3.2839 7.2118 10.0961 5.3891 4.6493 13.1595 7.3390 10.8227 2.0374 4.3616 0.7156 35.3635 3.8962 3.9359 45.8910 19.8696 0.7417 40.1230 4.0980 5.9360 7.6425 56.1643 28.3305 20.8993 26.3202 25.0790 18.3866 49.4271 4.0433 21.8760 0.9220 0.4404 0.1766 3.6111 4.1805 2.7459 11.1461 9.2391 1.2603 0.1498 24.1783 13.8931 21.5834 15.5842 34.0951 73.0662 9.4761 8.3277 60.2995 14.4145 4.3408 1.7001 15.4001 125.7056 102.2680 14.3770 0.6014 23.9174 88.1825 4.2509 18.0993 12.9637 181.8168 25.9855 22.2887 26.2201 2.0304 28.6017 19.6905 6.4511 4.7230 8.7547 17.1451 48.1133 0.2476 174.9472 15.0661 5.6299 1.7440 14.7540 151.4546 1.8431 41.6071 13.0668 38.3965 17.7046 41.0087 8.0201 45.8762 82.9092 18.3182 34.9842 56.1399 83.2546 13.2998 19.7237 1.9321 9.2096 4.6508 33.5872 9.8065 21.8468 8.0680 4.6663 6.0032 4.4083 10.0970 11.5271 40.9589 5.7745 2.3896 12.1544 33.5710 7.0086 41.9852 267.0157 83.3445
10.1282 6.7451 6.4356 1.3053 7.2537 2.3998 3.8577 2.7288 2.6723 2.8104 0.1629 2.4453 0.5147 1.9483 0.8224 1.0784 1.2245 3.1521 2.3807 1.6774 0.7323 0.1809 0.8764 3.8941 5.0272 1.8943 2.7432 0.8761 1.2426 0.5179 1.2657 1.1084 0.3927 1.1950 8.8811 9.0105 2.6557 2.0456 0.5875 2.2450 0.5455 1.3293 3.0083 0.6365 3.2880 4.6272 1.5205 4.1642 25.5512 4.4698 2.5480 31.5292 4.4577 1.9664 4.8809 5.4801 1.9173 2.0846 1.4305 0.3453 1.3811 0.3122 4.7085 7.4631 4.8843 2.3178 4.0987 2.7039 4.7527 2.0946 1.9997 4.6406 19.5981 19.4873 0.4927 32.1502 5.4598 1.3843 0.7351 17.9525 3.2475 21.6733 20.8009 24.1118 18.2326 12.3123 1.1665 0.7287 3.2745 7.3327 13.2405 39.4993 1.0208 8.6734 18.5432 2.3797 10.4406 1.6004 2.1703 15.6754 12.8569 16.3830 103.3410 38.8621 17.5149 310.1087 178.5053 148.7523 11.7945 11.8968 27.2992 35.8027 5.2320 110.4359 0.6500 5.8918 14.2609 2.9231 93.9544 22.4361 42.3659 9.7114 21.6085 32.9346 35.6083 47.2917 3.8501 42.3515 174.3243 31.6849 7.7958 34.5090 108.3612 14.7157 119.9805 50.3516 49.1103 20.0027 109.8694 44.2635 85.7417 63.9784 54.7038 18.4980 69.9329 110.4208 83.7954 104.6055 49.6502 95.2241 175.7118 246.6381 194.6911 104.2310 26.3087 38.1065
0.7487 0.7489 0.7401 0.7177 0.7192 0.7498 0.6962 0.6875 0.7472 0.3516 0.7269 0.6083 0.7125 0.3877 0.2269 0.4807 0.6675 0.7014 0.6354 0.6355 0.5708 0.5672 0.7015 0.6730 0.6800 0.6482 0.7489 0.7480 0.3252 0.2838 0.7378 0.7305 0.7316 0.4910 0.5135 0.4936 0.5800 0.7351 0.6336 0.5713 0.7113 0.5843 0.5300 0.6920 0.5552 0.3861 0.7292 0.0981 0.1030 0.3083 0.6362 0.1190 0.4440 0.7357 0.2796 0.7089 0.3025 0.2796 0.7296 0.7017 0.3195 0.7255 0.3027 0.2459 0.6974 0.6197 0.6783 0.7426 0.6810 0.6336 0.7296 0.3870 0.1742 0.1684 0.6918 0.1586 0.7273 0.7343 0.7447 0.4627 0.5648 0.2592 0.7380 0.3534 0.4633 0.6031 0.6438 0.5628 0.3316 0.7483 0.1762 0.3693 0.6299 0.5159 0.7037 0.3309 0.1543 0.7402 0.7486 0.1282 0.5916 0.3796 0.1855 0.2184 0.7411 0.2051 0.2085 0.2102 0.2866 0.1337 0.3684 0.3625 0.2221 0.2943 0.7446 0.6246 0.5892 0.2445 0.3665 0.3059 0.2948 0.5538 0.4591 0.1059 0.7068 0.6998 0.7249 0.3300 0.4092 0.5239 0.6272 0.4163 0.4064 0.1796 0.0352 0.6330 0.6024 0.1382 0.2697 0.2874 0.3128 0.6709 0.5094 0.3230 0.7280 0.2595 0.7320 0.2887 0.2703 0.1586 0.2935 0.2019 0.1452 0.0915 0.7449 0.6263
0.8563 0.8564 0.8507 0.8357 0.8366 0.8570 0.8209 0.8148 0.8553 0.5203 0.8418 0.7565 0.8321 0.5587 0.3699 0.6493 0.8006 0.8245 0.7771 0.7771 0.7267 0.7238 0.8245 0.8046 0.8095 0.7866 0.8564 0.8558 0.4908 0.4421 0.8491 0.8443 0.8450 0.6586 0.6786 0.6609 0.7342 0.8473 0.7757 0.7272 0.8313 0.7376 0.6929 0.8179 0.7140 0.5571 0.8434 0.1787 0.1868 0.4714 0.7777 0.2127 0.6150 0.8477 0.4370 0.8297 0.4645 0.4370 0.8437 0.8247 0.4842 0.8409 0.4648 0.3948 0.8217 0.7652 0.8083 0.8523 0.8102 0.7757 0.8436 0.5580 0.2968 0.2883 0.8178 0.2738 0.8421 0.8468 0.8537 0.6326 0.7219 0.4117 0.8492 0.5222 0.6332 0.7525 0.7833 0.7202 0.4981 0.8561 0.2997 0.5394 0.7730 0.6806 0.8261 0.4973 0.2673 0.8507 0.8562 0.2273 0.7434 0.5503 0.3130 0.3585 0.8513 0.3404 0.3450 0.3474 0.4455 0.2358 0.5385 0.5321 0.3635 0.4548 0.8536 0.7689 0.7415 0.3929 0.5365 0.4685 0.4553 0.7128 0.6293 0.1916 0.8282 0.8234 0.8405 0.4962 0.5807 0.6876 0.7709 0.5878 0.5780 0.3046 0.0680 0.7753 0.7519 0.2429 0.4248 0.4464 0.4766 0.8030 0.6749 0.4882 0.8426 0.4121 0.8453 0.4480 0.4256 0.2738 0.4538 0.3359 0.2536 0.1676 0.8538 0.7702
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 6 6 6 6 6 7 6 6 1 6 8 6 6 6 6 7 6 6 6 6 6 6 7 6 6 6 6 7 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 12.00000 14.00307 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 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 1.00783
4652.5144 50343.9163 52747.8544
1.00000 0.00038 -0.00129 -0.00037 0.99993 0.01149 0.00130 -0.01148 0.99993
1
0.01862 0.00172 0.00164
0.38791 0.03585 0.03421
15.42 25.13 27.15 48.47 69.29 78.80 104.69 114.91 146.54 192.14 217.36 226.44 288.25 299.16 301.87 338.21 373.98 388.76 414.99 428.23 439.33 474.91 523.06 623.69 634.81 646.44 656.89 683.84 699.34 739.28 771.78 776.38 781.88 802.77 823.49 826.40 857.54 869.11 881.15 958.12 961.06 978.10 1011.65 1033.41 1080.54 1093.97 1133.09 1146.59 1211.11 1214.36 1226.27 1236.10 1239.00 1266.54 1291.23 1310.26 1348.73 1364.64 1412.53 1428.73 1439.69 1445.10 1477.74 1489.73 1500.38 1502.68 1507.88 1520.18 1527.04 1535.99 1549.89 1567.45 1585.62 1592.48 1593.86 1596.59 1607.45 1617.17 1643.75 1652.18 1675.87 1690.24 1719.78 1727.35 1750.97 1759.93 1793.52 1844.13 1847.75 1855.92 1883.10 1886.51 1896.95 1931.19 1953.53 1969.96 1996.88 2004.49 2021.24 2045.48 2054.02 2067.87 2116.54 2119.40 2136.81 2145.72 2150.16 2178.74 2188.49 2208.87 2232.76 2240.96 2285.33 2291.99 2311.65 2332.07 2337.36 2347.34 2371.00 2387.96 2399.80 2403.61 2407.91 2557.07 2558.68 2569.95 2594.77 2602.59 2614.79 2617.23 2634.41 2640.75 2659.94 4619.72 4633.03 4692.98 4720.96 4760.67 4791.50 4811.13 4819.72 4840.52 4842.37 4848.85 4859.45 4868.23 4868.24 4875.47 4877.12 4886.22 4888.56 4892.78 4907.29 5213.07 5361.50 5369.56
0.476258
0.499540
0.500485
0.418692
-1289.957432
-1289.934150
-1289.933206
-1290.014998
2.743317D-04
MUNgauss
RevisionA2.1
retrievium
12-Feb-2021
DUDE c1ccc2c(c1)cc(cn2)C[C@@H](COc3cc(cnc3)c4ccc5cnccc5c4)[NH3+] C14957811
RHF
6-31G(d)
(6D,10F)
C1
407.187187
|X|Y|Z|
45.211662 27.879130 161.308223
58.802447
30
|36.858105|
|13.432076|36.858105|
|7.890145|14.019512|36.858105|
|6.825718|7.928324|13.448213|36.858105|
|7.920429|6.837897|7.812437|13.534130|36.858105|
|14.027555|7.905568|6.800892|7.803633|13.426092|36.858105|
|5.123830|4.535724|5.130155|7.898586|13.459487|7.642731|36.858105|
|3.958721|3.818405|4.575224|6.934252|7.912611|5.115413|13.975938|36.858105|
|3.872790|4.070189|5.347962|8.360246|6.986479|4.597718|8.000979|13.371411|36.858105|
|4.593535|5.255113|7.987153|14.043010|7.881206|5.153084|6.856210|7.942583|14.794101|53.358707|
|3.068436|2.936749|3.357174|4.473398|4.987344|3.797538|7.547320|12.585615|7.480644|6.906353|36.858105|
|2.693660|2.619529|2.977824|3.785545|4.022845|3.211309|5.366845|7.500615|5.952961|5.910670|12.445643|36.858105|
|2.621808|2.624887|3.052366|3.848255|3.842725|3.045408|4.791831|6.812876|6.475093|6.359674|8.785070|17.627396|0.500000|
|2.248769|2.176876|2.411321|2.921585|3.103545|2.621096|3.925183|4.869274|4.117568|4.426421|7.413032|12.529680|0.247886|36.858105|
|2.074207|2.023495|2.226938|2.630233|2.745641|2.369437|3.308976|3.920286|3.516285|3.954121|5.109320|8.183360|0.205271|13.649060|73.516695|
|1.809226|1.766205|1.919196|2.212722|2.299734|2.034941|2.696444|3.085848|2.827814|3.282875|3.856498|5.231834|0.137037|7.948150|24.635878|36.858105|
|1.681801|1.653392|1.788533|2.025169|2.078735|1.862954|2.369147|2.658468|2.506314|2.988563|3.136910|4.098904|0.113089|5.243274|14.427069|13.755098|36.858105|
|1.502954|1.477347|1.584013|1.768598|1.813485|1.649184|2.038351|2.248466|2.133518|2.585843|2.608122|3.208423|0.088266|3.986360|9.365009|7.986360|13.783932|36.858105|
|1.445306|1.414048|1.510176|1.686607|1.740669|1.589298|1.966143|2.161519|2.031611|2.456461|2.540842|3.024417|0.081537|3.863717|8.332588|7.081350|8.033608|13.608392|36.858105|
|1.519386|1.478945|1.582173|1.784377|1.856934|1.686073|2.130321|2.359309|2.181860|2.603017|2.856245|3.374620|0.088705|4.570737|9.317280|8.074924|6.918136|7.975695|14.532324|53.358707|
|1.696088|1.647135|1.775876|2.035674|2.130577|1.905513|2.497343|2.821250|2.564266|2.993943|3.557255|4.399343|0.112552|6.692879|13.927323|13.819118|7.985495|6.970109|8.378191|19.600991|36.858105|
|1.393265|1.376285|1.468527|1.616539|1.644704|1.510804|1.813908|1.974797|1.902898|2.349863|2.220417|2.666858|0.074587|3.112714|6.976554|5.058333|7.598031|12.801989|7.564993|6.933595|4.513969|36.858105|
|1.384451|1.381301|1.481500|1.621012|1.626734|1.489756|1.773901|1.939921|1.906830|2.373088|2.143066|2.575062|0.074049|2.896564|6.435537|4.325563|6.208334|7.561583|5.172306|5.387640|3.733501|13.376126|36.858105|
|1.287765|1.287981|1.373455|1.485400|1.485625|1.373394|1.599297|1.728540|1.710225|2.158850|1.875511|2.202642|0.063317|2.413002|5.164459|3.319733|4.348455|5.056395|3.935469|4.286811|2.964386|7.885028|14.036874|36.858105|
|1.210493|1.203955|1.273078|1.370741|1.380816|1.288896|1.483143|1.584276|1.554533|1.971697|1.715251|1.982285|0.056094|2.174631|4.562898|2.937467|3.706720|4.444245|3.688402|4.017525|2.714215|6.807150|7.914532|13.449774|36.858105|
|1.128220|1.124533|1.183765|1.263300|1.268896|1.192645|1.349880|1.431012|1.411431|1.808024|1.530369|1.741454|0.049332|1.878078|3.852461|2.413510|2.914406|3.337639|2.908355|3.303581|2.257311|4.514648|5.118824|7.646723|13.397396|36.858105|
|1.069472|1.062226|1.111895|1.182878|1.193186|1.128807|1.266839|1.333178|1.309020|1.682060|1.422877|1.601422|0.044996|1.725521|3.491252|2.179165|2.567679|2.935343|2.650617|3.054176|2.074383|3.788165|3.967992|5.171178|7.955964|14.768792|53.358707|
|1.073388|1.060109|1.106731|1.181355|1.200026|1.137539|1.280682|1.344074|1.308056|1.674371|1.444168|1.622448|0.045130|1.766985|3.569550|2.256225|2.644884|3.091150|2.853332|3.262751|2.180334|3.960774|3.829155|4.603224|6.998187|8.398181|19.143908|36.858105|
|1.136124|1.118181|1.169856|1.257740|1.283642|1.211964|1.381830|1.455733|1.406489|1.786197|1.581692|1.792402|0.049557|1.984649|4.057950|2.627884|3.136351|3.827355|3.524825|3.898497|2.551948|5.099867|4.523210|5.130122|7.903116|7.010634|10.841698|14.041283|36.858105|
|1.215372|1.199790|1.263953|1.366911|1.390386|1.301203|1.504528|1.601220|1.550940|1.956772|1.751657|2.020173|0.056256|2.257408|4.734134|3.129879|3.936352|5.026929|4.300815|4.534057|2.965002|7.871462|6.815654|7.822491|13.586910|7.881621|9.263019|7.969191|13.434900|36.858105|
|1.300462|1.278788|1.351962|1.476953|1.510926|1.404642|1.655735|1.775063|1.702338|2.122269|1.976770|2.313675|0.063864|2.662842|5.717840|3.985510|5.253826|7.685706|6.236392|5.996249|3.786201|13.961993|7.902708|6.830085|7.836613|5.124610|6.148452|5.130934|7.623878|13.428174|36.858105|
|2.864533|2.735034|3.043303|3.814950|4.194604|3.440842|5.448714|6.453217|5.136186|5.591433|7.644416|12.581635|0.256107|7.805838|12.869323|4.826951|4.058567|3.160409|2.893334|4.244529|3.925097|2.690215|2.596642|2.243451|2.033316|1.790814|2.246113|1.673133|1.846228|2.074110|2.360642|53.358707|
|2.868061|2.662026|2.881557|3.564592|4.111527|3.499483|5.439103|5.836570|4.435324|4.990470|6.991668|9.030000|0.180522|7.055796|11.292499|4.572822|3.819805|3.054371|2.853110|4.231228|3.885266|2.597523|2.456867|2.137723|1.970015|1.740142|2.202817|1.655576|1.832376|2.036824|2.323387|25.658623|0.500000|
|3.275372|3.142195|3.547526|4.560329|5.003938|3.972615|6.367629|7.316303|5.956015|6.612526|7.037945|9.070161|0.223985|5.709361|9.545301|3.901260|3.443454|2.764566|2.530781|3.655296|3.262781|2.424087|2.383361|2.096635|1.903280|1.696795|2.131979|1.577825|1.722294|1.921343|2.148316|25.640821|0.324714|0.500000|
|2.556011|2.471380|2.729975|3.296700|3.508118|2.975804|4.261222|4.903472|4.271273|4.848823|5.655131|9.151773|0.224888|7.377495|15.340200|5.561025|4.844105|3.608151|3.180136|4.552787|4.209617|3.061101|2.964016|2.525487|2.263737|1.971494|2.451889|1.822655|2.022358|2.302439|2.640779|25.626831|0.324555|0.319871|0.500000|
|17.732368|8.824966|5.643024|4.928799|5.628389|9.013838|4.140745|3.295099|3.187872|4.966281|2.675030|2.383947|0.064179|2.037519|3.369253|1.674207|1.565381|1.410709|1.360548|1.941380|1.579293|1.314634|1.303658|1.218942|1.152540|1.078708|1.397612|1.031940|1.089509|1.159168|1.235532|3.464933|0.071687|0.079379|0.063965|0.500000|
|8.832579|17.731054|9.017574|5.633829|4.935004|5.650963|3.611802|3.155196|3.381600|5.768632|2.525801|2.295528|0.064274|1.946072|3.251199|1.615746|1.525909|1.374257|1.315847|1.863601|1.511834|1.289987|1.299030|1.219218|1.142727|1.073089|1.382478|1.011605|1.062316|1.135856|1.203579|3.254564|0.064722|0.075178|0.061028|0.214332|0.500000|
|5.600757|8.938402|17.748313|8.889872|5.604868|4.917083|4.183883|4.002648|4.924464|10.034091|3.057686|2.778078|0.080906|2.278138|3.779862|1.846191|1.734555|1.541912|1.466643|2.080802|1.706672|1.437834|1.462109|1.360435|1.256962|1.172170|1.495677|1.089025|1.147171|1.240722|1.321426|3.806429|0.072648|0.089359|0.070977|0.123671|0.214674|0.500000|
|8.989900|5.616627|4.913916|5.583539|8.818692|17.710024|6.974584|4.663434|3.968918|5.673510|3.693211|3.125632|0.080364|2.609539|4.183633|2.035115|1.856121|1.649933|1.599166|2.317737|1.921512|1.507807|1.474045|1.358548|1.282651|1.186221|1.534005|1.141274|1.218694|1.303334|1.410038|4.615867|0.099281|0.105968|0.081451|0.216269|0.124052|0.106906|0.500000|
|4.677968|3.933339|4.153971|5.620420|8.842486|6.994070|17.670953|8.948451|5.640375|6.723826|6.913700|5.034223|0.118927|3.911972|5.831657|2.706917|2.361800|2.044800|1.990219|2.955400|2.543444|1.812246|1.750564|1.578200|1.475552|1.342022|1.722591|1.287401|1.393587|1.509962|1.667466|7.203758|0.160453|0.161236|0.115389|0.110703|0.089673|0.096157|0.210031|0.500000|
|3.196345|3.394943|4.331244|5.875610|5.005930|3.648470|5.670914|8.780932|17.651952|12.878079|6.952077|6.107541|0.205402|4.331373|6.595541|2.985771|2.642205|2.240978|2.130111|3.113594|2.696096|1.991337|2.011064|1.793154|1.615024|1.461129|1.834678|1.342520|1.444700|1.603329|1.763476|6.606359|0.113730|0.147512|0.116835|0.075333|0.081329|0.117559|0.090159|0.123727|0.500000|
|2.782249|2.714182|3.116031|4.029422|4.264654|3.335566|5.818627|8.860809|6.826019|6.424245|17.549367|8.992578|0.213498|6.831297|8.346621|3.712228|3.011729|2.546507|2.521602|3.899248|3.541876|2.164479|2.094481|1.833008|1.673771|1.495008|1.891543|1.408973|1.541243|1.706522|1.924253|7.601345|0.142574|0.143866|0.126875|0.067960|0.065739|0.080620|0.089549|0.148179|0.197684|0.500000|
|3.016965|2.795712|3.081360|3.983014|4.714334|3.794018|7.237131|8.882430|5.547964|5.719562|17.536846|8.847522|0.173139|6.873220|8.480585|3.743665|3.024000|2.553964|2.530606|3.921995|3.575308|2.167859|2.058611|1.807912|1.673813|1.495215|1.905628|1.431736|1.572839|1.728251|1.956085|9.317981|0.203108|0.169417|0.143486|0.074269|0.067094|0.077081|0.107224|0.218783|0.140154|0.304222|0.500000|
|2.114678|2.070120|2.304856|2.767476|2.877688|2.433866|3.561846|4.472452|3.963761|4.264750|6.655833|8.923455|0.216835|17.581433|16.443058|7.073603|4.818945|3.842350|3.854458|6.359213|6.723010|3.006768|2.820820|2.353110|2.114073|1.830623|2.287980|1.717005|1.922507|2.185110|2.567446|7.665325|0.142303|0.126699|0.149240|0.053308|0.051713|0.061180|0.066832|0.097135|0.120644|0.199672|0.166706|0.500000|
|2.231088|2.120286|2.306203|2.776155|3.039858|2.623712|3.888379|4.552408|3.695292|4.069017|6.857777|8.820465|0.173930|17.527424|16.486609|6.944301|4.702785|3.765503|3.796220|6.306834|6.711900|2.951336|2.681145|2.262206|2.081603|1.806442|2.284516|1.736886|1.957681|2.196006|2.596034|9.375182|0.202606|0.142952|0.174796|0.056643|0.052678|0.059910|0.074165|0.113127|0.103863|0.171796|0.208594|0.300567|0.500000|
|1.734974|1.715170|1.861243|2.101257|2.138912|1.913353|2.412251|2.702505|2.584618|3.107033|3.102241|4.111586|0.117013|4.838816|13.289343|8.935757|17.729085|8.877028|5.662510|6.773766|5.672019|6.943356|6.602950|4.656009|3.822225|3.019597|3.565801|2.643543|3.073451|3.876648|4.875884|5.807585|0.108544|0.102315|0.148128|0.044760|0.043997|0.050290|0.052612|0.066105|0.075590|0.081488|0.081761|0.120837|0.117979|0.500000|
|1.337527|1.309773|1.391877|1.540685|1.586616|1.460885|1.773661|1.930575|1.826213|2.232168|2.233080|2.587998|0.070114|3.190415|6.591248|5.061587|5.680342|8.863179|17.733399|12.765854|5.902899|6.969367|4.830716|3.884059|3.809494|3.021930|3.806650|3.070551|3.858946|4.609061|6.632984|3.389222|0.068580|0.061563|0.075075|0.035147|0.034028|0.037648|0.040878|0.049924|0.053039|0.061884|0.062020|0.089278|0.088024|0.123886|0.500000|
|1.754705|1.694829|1.826936|2.110104|2.229231|1.987171|2.652175|3.008688|2.682527|3.099103|3.921849|4.643277|0.114697|7.358914|12.388083|8.843340|5.641603|5.005189|5.913605|12.733776|17.735479|3.599614|3.092835|2.543274|2.354740|2.003118|2.532036|1.951824|2.249193|2.549950|3.139702|5.386299|0.110816|0.091311|0.112357|0.045317|0.043043|0.048528|0.055911|0.075726|0.078043|0.110666|0.112216|0.218556|0.225676|0.123912|0.130182|0.500000|
|1.451911|1.457289|1.576568|1.732560|1.724354|1.563818|1.883218|2.086824|2.073213|2.566275|2.308450|2.815652|0.082763|3.147454|7.088586|4.658407|6.662854|7.019418|4.876285|5.349949|3.871442|8.800532|17.722577|9.023769|5.629228|4.142794|4.505860|3.163675|3.603720|4.922982|5.642064|3.808126|0.072086|0.071367|0.089244|0.037768|0.037980|0.043378|0.042709|0.051145|0.061446|0.062917|0.060694|0.085853|0.078812|0.208493|0.121561|0.089345|0.500000|
|1.270275|1.278651|1.366333|1.469264|1.457221|1.346824|1.556009|1.682567|1.684247|2.141164|1.804785|2.106763|0.061282|2.263120|4.775925|2.974506|3.756461|4.111654|3.315435|3.756932|2.651039|5.609824|9.007123|17.711604|8.832212|6.995110|6.464817|4.011161|4.172583|5.595120|4.929312|2.915635|0.056278|0.056287|0.066639|0.033387|0.033731|0.037804|0.036827|0.042381|0.049204|0.049107|0.047997|0.061602|0.058533|0.114065|0.090386|0.064302|0.217037|0.500000|
|1.115760|1.117628|1.178368|1.252343|1.250127|1.174379|1.322447|1.403231|1.395312|1.795963|1.489586|1.690866|0.048290|1.802353|3.677569|2.266959|2.709588|3.011755|2.624633|3.037009|2.106047|3.920974|4.678409|6.996727|8.813672|17.675623|12.823771|5.882072|5.019961|5.614317|4.153473|2.363207|0.046577|0.046038|0.052987|0.029620|0.029698|0.032546|0.032320|0.036341|0.040212|0.040481|0.040209|0.048947|0.047845|0.079116|0.074730|0.052303|0.110902|0.210735|0.500000|
|1.023454|1.009150|1.049348|1.116345|1.135964|1.082173|1.208707|1.261765|1.226435|1.575376|1.350857|1.503370|0.041671|1.629976|3.252066|2.036953|2.337322|2.688671|2.540089|2.966926|1.988502|3.290728|3.156420|3.655706|5.019583|5.932197|12.601613|17.735400|8.991195|5.640365|4.133254|2.111051|0.042844|0.040773|0.046587|0.027420|0.026807|0.028667|0.030222|0.033835|0.034849|0.036627|0.037346|0.044033|0.044787|0.064632|0.076053|0.050027|0.074661|0.091330|0.129854|0.500000|
|1.127785|1.104813|1.152218|1.240437|1.273348|1.205958|1.374873|1.442620|1.383889|1.754801|1.573654|1.772227|0.048540|1.975141|4.001452|2.602500|3.037344|3.713104|3.571296|3.993487|2.580539|4.631785|3.908531|4.143834|5.613027|5.025258|7.725446|9.000848|17.727488|8.778194|6.908616|2.483803|0.050783|0.047125|0.055185|0.030100|0.029132|0.031284|0.033834|0.038741|0.039342|0.042582|0.043808|0.053082|0.054784|0.081065|0.110662|0.063548|0.089171|0.095822|0.108703|0.215594|0.500000|
|1.293151|1.263762|1.330337|1.455757|1.501379|1.401486|1.652675|1.761559|1.671548|2.080023|1.974112|2.288478|0.062187|2.664737|5.626825|3.957422|4.917682|7.079065|6.679774|6.469403|3.937938|8.973662|5.613115|4.929649|5.606363|4.170825|5.349257|4.677986|6.982597|8.849221|17.714489|3.177976|0.064816|0.058710|0.071816|0.034210|0.033005|0.035963|0.039314|0.046625|0.047827|0.053340|0.054926|0.071171|0.073749|0.121860|0.209092|0.091230|0.123791|0.107121|0.095981|0.110262|0.207643|0.500000|
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