Version2.2
2021-02-11T17:35:11Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
02-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC[NH+](CC)CCN(c1nc2c(c(ccc2s1)Cl)C)C(=O)c3ccnn3C(C)C C38506926
RHF
6-31G(d)
(6D,7F)
CC[NH+](CC)CCN(c1nc2c(c(ccc2s1)Cl)C)C(=O)c3ccnn3C(C)C
C01[X(C21H29Cl1N5O1S1)]
168
C1
501
CC[NH+](CCN(C(=O)c1ccnn1C(C)C)c1sc2c(n1)c(C)c(cc2)Cl)CC
CC[NH+](CCN(C(=O)c1ccnn1C(C)C)c1sc2c(n1)c(C)c(cc2)Cl)CC
CC[NH+](CC)CCN(C(=O)c1ccnn1C(C)C)c2sc3ccc(Cl)c(C)c3n2
InChIKey=XVIMQSHVTIOGPG-UHFFFAOYSA-O
InChI=1S/C21H28ClN5OS/c1-6-25(7-2)12-13-26(20(28)17-10-11-23-27(17)14(3)4)21-24-19-15(5)16(22)8-9-18(19)29-21/h8-11,14H,6-7,12-13H2,1-5H3/p+1
InChI=1/C21H28ClN5OS/c1-6-25(7-2)12-13-26(20(28)17-10-11-23-27(17)14(3)4)21-24-19-15(5)16(22)8-9-18(19)29-21/h8-11,14H,6-7,12-13H2,1-5H3/p+1/fC21H29ClN5OS/h25H/q+1
CC[NH+](CC)CCN(c1nc2c(c(ccc2s1)Cl)C)C(=O)c3ccnn3C(C)C
C01[X(C21H29Cl1N5O1S1)]
168
C01
501
CC[NH+](CCN(C(=O)c1ccnn1C(C)C)c1sc2c(n1)c(C)c(cc2)Cl)CC
CC[NH](CCN(C(=O)[C]1[CH][CH][N][N]1C(C)C)C1=N[C]2[C]([CH][CH][C]([C]2C)Cl)S1)CC
CC[NH](CC)CCN(C(=O)[C]1[CH][CH][N]N1C(C)C)C2=N[C]3[C](C)[C](Cl)[CH][CH][C]3S2
InChIKey=LOMOHBVYZRVFEE-UHFFFAOYSA-N
InChI=1S/C21H29ClN5OS/c1-6-25(7-2)12-13-26(20(28)17-10-11-23-27(17)14(3)4)21-24-19-15(5)16(22)8-9-18(19)29-21/h8-11,14,25H,6-7,12-13H2,1-5H3
InChI=1/C21H29ClN5OS/c1-6-25(7-2)12-13-26(20(28)17-10-11-23-27(17)14(3)4)21-24-19-15(5)16(22)8-9-18(19)29-21/h8-11,14,25H,6-7,12-13H2,1-5H3
3319.8237213989
-2016.0181806
1-A
13466.2997
115
386
501
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
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10.70378
11.8796 -7.6888 4.1789
14.7548
|XX|YY|ZZ|XY|XZ|YZ|
-124.3636 -156.0208 -163.7451 -32.2133 0.5385 4.5435
|XX|YY|ZZ|XY|XZ|YZ|
23.6795 -7.9776 -15.7019 -32.2133 0.5385 4.5435
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
246.2481 -63.5016 -20.4002 114.2290 -138.7869 76.7632 6.1062 -6.4926 6.4075 -1.4669
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-8472.3902 -5190.7247 -2215.3259 -642.3831 -47.1923 -267.3819 146.3728 -0.9130 -48.5512 -2318.2489 -1877.8156 -1250.1392 -7.7388 23.1784 -53.5569
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168
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9.2364 21.7538 28.1910 38.5771 43.5371 60.0068 68.5130 77.5354 85.5251 91.5669 101.8170 108.8320 132.3422 134.6575 141.6145 151.2482 173.1509 190.5328 222.5947 230.7644 234.8500 245.6228 257.1075 268.6140 284.6320 298.0733 302.1621 322.6302 336.9812 337.8966 341.8386 367.9085 369.4865 388.9133 408.6323 435.0347 451.4369 480.1730 491.3611 495.0767 509.7920 531.6830 563.0709 584.1949 595.5340 602.1292 657.7965 673.2016 704.6620 715.3333 727.0028 735.5824 770.3404 787.9445 818.9010 834.9826 852.7236 866.8940 877.3213 914.3528 919.7680 923.5758 944.7829 958.3174 962.2792 977.1349 988.4460 1018.4859 1022.1442 1027.4123 1036.0725 1046.6590 1092.7274 1099.7142 1108.2350 1115.5233 1135.6905 1136.4647 1151.2214 1166.7463 1172.7185 1185.3929 1190.8793 1218.3484 1245.1306 1250.9526 1254.8766 1256.0393 1297.3545 1300.8107 1311.3048 1315.5211 1337.5177 1353.4431 1360.1477 1374.7336 1413.8798 1415.8650 1416.8516 1424.5660 1458.3089 1476.3043 1485.6142 1510.1052 1519.1787 1525.7580 1540.4470 1549.4632 1558.9915 1560.8875 1566.3175 1566.9713 1570.0626 1584.1373 1584.9786 1587.0689 1617.9327 1619.9231 1621.2469 1625.4003 1628.6841 1630.0183 1632.7538 1634.3058 1634.6156 1637.4081 1639.8383 1641.1576 1646.0650 1652.4845 1655.5241 1656.2641 1659.7950 1669.3253 1734.3816 1753.2285 1775.8461 1793.4263 1885.1354 3214.7243 3226.2990 3227.3018 3228.5373 3229.8711 3271.0098 3275.8660 3278.3407 3279.6729 3283.2407 3285.1984 3288.6111 3294.1977 3298.3732 3302.6378 3306.3255 3306.7313 3307.8304 3324.5671 3331.6953 3331.8171 3337.6592 3347.6796 3351.1204 3394.8449 3413.7589 3448.8211 3467.1587 3540.4056
4.9522 4.4878 3.9256 5.5885 3.8877 4.4694 3.4020 3.3505 6.5363 2.7301 4.6132 2.4578 3.4926 2.3528 1.7726 2.7443 2.3133 4.2494 3.0194 1.3781 2.3648 1.4275 1.7403 1.4141 3.1733 2.0526 2.9202 2.1300 3.8149 4.3763 3.5096 4.1772 3.7374 4.7698 3.9021 4.2581 6.3303 2.9748 2.4414 3.4317 3.3307 5.8234 3.2665 3.5318 5.3782 5.5198 7.1434 5.0710 3.8531 4.5431 5.0087 4.9372 7.2980 8.8215 1.9331 6.6244 2.8318 1.3351 1.9064 1.9490 1.6125 1.3454 2.4949 2.5864 4.3082 2.2517 3.6557 3.0001 1.1235 1.7330 1.5916 2.6476 1.3395 2.7675 2.5425 2.8955 2.2698 2.0673 1.9938 1.4914 1.8137 1.7692 1.8334 2.5367 2.0720 2.0650 5.0960 1.7767 1.8366 3.2585 2.0111 1.9531 1.7425 2.0037 2.0781 4.3573 3.2620 2.8601 1.5089 1.2161 1.2300 2.5721 1.4007 1.6606 2.6243 1.3001 1.5039 1.4029 3.0646 1.3164 1.5311 1.2359 1.3051 1.2444 1.2421 1.4976 1.1919 2.3413 2.5456 1.0446 1.2273 1.1429 1.1108 1.0772 1.0735 1.0473 1.0621 1.0495 1.1424 1.0671 1.0826 1.0809 1.1489 1.1411 5.5744 8.0804 6.3812 11.1119 10.7854 1.0371 1.0398 1.0371 1.0386 1.0367 1.0637 1.0666 1.1018 1.0678 1.0894 1.1016 1.0646 1.1026 1.1028 1.1032 1.1017 1.1025 1.1037 1.1019 1.1014 1.1081 1.1075 1.1045 1.1046 1.0914 1.0968 1.0953 1.1037 1.0808
0.0002 0.0013 0.0018 0.0049 0.0043 0.0095 0.0094 0.0119 0.0282 0.0135 0.0282 0.0172 0.0360 0.0251 0.0209 0.0370 0.0409 0.0909 0.0881 0.0432 0.0768 0.0507 0.0678 0.0601 0.1515 0.1074 0.1571 0.1306 0.2552 0.2944 0.2416 0.3331 0.3006 0.4251 0.3839 0.4748 0.7601 0.4041 0.3473 0.4956 0.5100 0.9699 0.6102 0.7102 1.1238 1.1791 1.8211 1.3540 1.1273 1.3697 1.5597 1.5740 2.5516 3.2269 0.7638 2.7211 1.2132 0.5911 0.8646 0.9600 0.8037 0.6762 1.3121 1.3995 2.3504 1.2667 2.1044 1.8335 0.6916 1.0778 1.0066 1.7089 0.9423 1.9720 1.8398 2.1229 1.7248 1.5731 1.5569 1.1962 1.4696 1.4647 1.5320 2.2185 1.8927 1.9039 4.7280 1.6514 1.8213 3.2486 2.0375 1.9914 1.8366 2.1626 2.2651 4.8518 3.8420 3.3781 1.7847 1.4541 1.5412 3.3029 1.8214 2.2312 3.5685 1.7831 2.1026 1.9844 4.3884 1.8897 2.2131 1.7879 1.8954 1.8399 1.8385 2.2224 1.8383 3.6200 3.9422 1.6259 1.9181 1.7892 1.7447 1.6951 1.6899 1.6544 1.6827 1.6655 1.8237 1.7169 1.7481 1.7470 1.8648 1.8735 9.8796 14.6339 11.8567 21.0574 22.5824 6.3147 6.3768 6.3642 6.3784 6.3717 6.7055 6.7438 6.9768 6.7670 6.9189 7.0046 6.7836 7.0497 7.0689 7.0895 7.0959 7.1028 7.1150 7.1754 7.2030 7.2477 7.2693 7.2933 7.3087 7.4110 7.5311 7.6756 7.8173 7.9819
0.2955 1.5512 1.1098 0.4071 0.3520 1.0182 1.6329 0.2806 0.0587 1.9349 1.2860 0.8273 6.1205 2.7369 0.6109 0.8106 10.7317 0.9306 12.4312 0.4768 5.6832 2.2909 4.0486 2.0403 0.6045 1.1759 2.4203 2.8101 0.9533 0.3699 1.7034 3.6031 2.0425 2.4177 4.3079 13.5589 10.4342 1.5423 3.8095 2.1064 5.1267 6.0645 1.0623 0.5562 3.8655 3.4822 4.7325 15.2151 7.4852 6.8805 3.6880 6.3910 10.1417 12.8282 5.4058 1.7490 28.4341 26.4187 16.8293 7.1326 41.5274 30.9453 16.1126 5.4479 34.9198 8.9002 5.9866 23.2262 1.1995 5.5527 1.3391 11.7638 0.0999 14.3839 75.9171 25.6598 97.4128 57.9498 28.5931 0.3407 16.2098 14.1842 16.9043 18.5455 18.8541 13.7816 4.9712 5.4362 48.2684 17.2573 7.9299 6.0065 10.1212 12.8930 89.3617 2.7197 112.2174 104.1127 22.6072 14.6049 15.0179 159.0681 2.5109 129.0369 33.2490 6.7095 110.2375 58.4329 14.8667 3.3221 16.2493 0.7166 24.9119 18.1185 3.6347 28.0920 33.6557 85.9311 62.5238 1.2381 44.9424 22.9227 6.6468 15.4993 3.4835 6.1799 1.1877 10.2185 25.6367 23.1758 0.5631 14.7263 17.8776 90.8340 31.1762 9.6838 35.4592 83.6801 561.7958 23.5315 12.6954 5.2363 13.7099 5.6875 3.7724 2.0785 28.1668 10.6727 14.8974 9.5020 11.5902 33.8172 7.0507 10.5106 18.0841 10.8055 9.8935 28.2176 10.6984 15.7438 5.9523 6.5938 16.7305 0.9045 1.1631 3.9113 1.2428 483.4786
3.1492 1.0535 0.8145 2.7062 1.8076 0.8307 0.7775 0.3647 0.8739 0.2860 0.6794 0.2770 2.8399 1.3982 0.2831 0.7531 0.7823 0.7584 1.7863 0.2150 1.9163 1.1916 0.5022 0.6305 0.3889 0.7454 1.3581 0.2543 1.2779 0.8551 0.8613 3.0490 2.3344 4.8519 1.4729 1.2217 1.7657 1.8340 0.7947 2.4091 4.7138 1.3713 3.2486 3.0076 4.5466 2.5975 1.8398 0.6583 5.3347 4.5438 2.3918 2.3152 1.8754 12.5106 4.2761 1.5982 1.4327 1.1662 2.6839 2.8767 1.6294 1.3238 4.4339 10.2662 5.6198 4.9109 8.9425 6.4224 0.7876 3.1728 6.3402 3.4615 0.0071 2.4483 4.0662 4.8674 1.4622 2.0487 4.4123 0.5265 2.4952 3.5713 6.3509 1.6054 7.0164 5.5743 29.2920 23.3913 3.2970 6.8239 4.9946 8.2851 8.6206 17.4252 6.4758 106.2523 3.8386 16.5399 13.4355 12.3068 1.8505 19.0974 4.1859 5.5919 27.2540 3.6779 6.2820 11.1515 46.5479 2.3913 6.0974 8.6191 11.3058 3.8149 2.5961 15.9884 12.1512 18.6932 3.5183 17.5821 35.0750 14.4387 16.8605 15.4610 5.4842 13.1119 21.6327 20.4506 24.5651 13.0689 13.4585 3.3950 7.3024 1.1821 18.4961 174.4232 26.6432 110.0614 65.1831 55.3666 121.3804 110.0207 126.5971 109.1207 28.2089 17.9225 68.7116 106.6990 111.7152 70.0593 132.5877 65.6069 55.8193 91.0418 21.1580 106.5108 67.8739 39.7103 40.2987 22.6915 62.4873 27.2413 19.2552 54.1659 165.4338 88.6222 91.8972 90.4674
0.7491 0.7445 0.7429 0.6746 0.7204 0.7483 0.6842 0.6654 0.6913 0.7381 0.6263 0.6607 0.6480 0.7019 0.5532 0.6140 0.7433 0.5308 0.7247 0.6125 0.7172 0.5371 0.3166 0.6039 0.7112 0.5861 0.2260 0.5308 0.4049 0.5799 0.4616 0.4976 0.0501 0.2971 0.7330 0.4323 0.7459 0.4089 0.7302 0.1499 0.1142 0.6464 0.2345 0.1213 0.1794 0.1300 0.1952 0.7088 0.2796 0.4615 0.7292 0.4129 0.4491 0.0745 0.1244 0.6949 0.2977 0.6792 0.2659 0.2601 0.7495 0.7491 0.5208 0.3013 0.5990 0.7247 0.4438 0.7063 0.4742 0.6917 0.7432 0.4599 0.4192 0.5711 0.7496 0.6401 0.6410 0.7491 0.6075 0.7475 0.0788 0.1015 0.7081 0.5969 0.4464 0.6880 0.6911 0.2047 0.5016 0.2487 0.4782 0.6117 0.1682 0.2040 0.0724 0.1902 0.1371 0.5119 0.7046 0.6646 0.5524 0.2397 0.7363 0.5929 0.3330 0.4761 0.3486 0.3001 0.3439 0.6135 0.6936 0.7210 0.2798 0.7182 0.6313 0.6198 0.6846 0.2983 0.4676 0.7394 0.4149 0.5803 0.7476 0.7302 0.6858 0.7420 0.7069 0.7156 0.4935 0.6087 0.4675 0.7272 0.7262 0.5912 0.1332 0.4548 0.1893 0.2173 0.1251 0.0279 0.0467 0.0303 0.0433 0.0319 0.4066 0.4549 0.5068 0.2747 0.4362 0.7345 0.0326 0.7464 0.3245 0.4679 0.6134 0.5650 0.6866 0.7275 0.7128 0.7059 0.6723 0.6554 0.4510 0.5832 0.2191 0.5263 0.1344 0.2552
0.8566 0.8536 0.8525 0.8057 0.8375 0.8560 0.8125 0.7991 0.8175 0.8493 0.7702 0.7957 0.7864 0.8249 0.7123 0.7609 0.8528 0.6935 0.8404 0.7597 0.8353 0.6989 0.4809 0.7530 0.8312 0.7390 0.3686 0.6935 0.5764 0.7341 0.6316 0.6646 0.0955 0.4581 0.8459 0.6037 0.8545 0.5804 0.8441 0.2607 0.2050 0.7852 0.3799 0.2164 0.3043 0.2301 0.3267 0.8296 0.4370 0.6315 0.8434 0.5845 0.6199 0.1387 0.2213 0.8200 0.4588 0.8089 0.4201 0.4128 0.8568 0.8565 0.6849 0.4631 0.7492 0.8404 0.6148 0.8279 0.6434 0.8178 0.8527 0.6301 0.5907 0.7270 0.8569 0.7806 0.7812 0.8566 0.7559 0.8555 0.1461 0.1843 0.8291 0.7476 0.6173 0.8151 0.8174 0.3399 0.6681 0.3983 0.6470 0.7591 0.2880 0.3389 0.1350 0.3196 0.2411 0.6772 0.8267 0.7985 0.7117 0.3868 0.8481 0.7444 0.4997 0.6451 0.5170 0.4616 0.5118 0.7605 0.8191 0.8379 0.4372 0.8360 0.7740 0.7653 0.8128 0.4595 0.6373 0.8502 0.5865 0.7344 0.8556 0.8440 0.8136 0.8519 0.8283 0.8342 0.6609 0.7568 0.6371 0.8420 0.8414 0.7431 0.2351 0.6252 0.3183 0.3571 0.2224 0.0543 0.0893 0.0588 0.0830 0.0619 0.5782 0.6253 0.6727 0.4310 0.6074 0.8469 0.0631 0.8548 0.4900 0.6375 0.7604 0.7220 0.8142 0.8422 0.8323 0.8276 0.8040 0.7918 0.6216 0.7367 0.3594 0.6897 0.2370 0.4066
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
6 6 7 1 6 6 6 6 7 6 7 6 6 6 6 6 6 16 17 6 6 8 6 6 6 7 7 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 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 34.96885 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 14.00307 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
10181.5592 16857.4571 20965.2371
0.99881 -0.04864 -0.00199 0.04867 0.99856 0.02260 0.00088 -0.02267 0.99974
1
0.00851 0.00514 0.00413
0.17726 0.10706 0.08608
13.29 31.30 40.56 55.50 62.64 86.34 98.57 111.56 123.05 131.74 146.49 156.58 190.41 193.74 203.75 217.61 249.13 274.13 320.26 332.02 337.90 353.40 369.92 386.48 409.52 428.86 434.74 464.19 484.84 486.16 491.83 529.34 531.61 559.56 587.93 625.92 649.52 690.86 706.96 712.30 733.48 764.97 810.13 840.53 856.84 866.33 946.42 968.59 1013.85 1029.21 1045.99 1058.34 1108.35 1133.68 1178.22 1201.35 1226.88 1247.27 1262.27 1315.55 1323.34 1328.82 1359.33 1378.81 1384.51 1405.88 1422.15 1465.37 1470.64 1478.22 1490.68 1505.91 1572.19 1582.24 1594.50 1604.99 1634.01 1635.12 1656.35 1678.69 1687.28 1705.52 1713.41 1752.93 1791.47 1799.84 1805.49 1807.16 1866.60 1871.58 1886.68 1892.74 1924.39 1947.30 1956.95 1977.94 2034.26 2037.11 2038.53 2049.63 2098.18 2124.07 2137.47 2172.70 2185.76 2195.23 2216.36 2229.33 2243.04 2245.77 2253.58 2254.52 2258.97 2279.22 2280.43 2283.44 2327.84 2330.71 2332.61 2338.59 2343.31 2345.23 2349.17 2351.40 2351.85 2355.87 2359.36 2361.26 2368.32 2377.56 2381.93 2382.99 2388.07 2401.79 2495.39 2522.50 2555.05 2580.34 2712.29 4625.27 4641.92 4643.37 4645.15 4647.06 4706.25 4713.24 4716.80 4718.72 4723.85 4726.67 4731.58 4739.62 4745.62 4751.76 4757.06 4757.65 4759.23 4783.31 4793.57 4793.74 4802.15 4816.56 4821.51 4884.42 4911.64 4962.08 4988.47 5093.85
0.523444
0.551493
0.552437
0.461745
-2015.494737
-2015.466688
-2015.465744
-2015.556435
3.041791D-04
MUNgauss
RevisionA2.1
retrievium
11-Feb-2021
DUDE CC[NH+](CC)CCN(c1nc2c(c(ccc2s1)Cl)C)C(=O)c3ccnn3C(C)C C38506926
RHF
6-31G(d)
(6D,10F)
C1
434.178135
|X|Y|Z|
86.727918 64.291091 42.556595
61.909723
16
|36.858105|
|12.517921|36.858105|
|7.567421|12.656513|53.358707|
|7.455407|9.332148|25.515274|0.500000|
|5.989726|7.619051|17.230189|0.256032|36.858105|
|4.458383|5.005397|10.322909|0.207406|12.517705|36.858105|
|5.003680|7.665117|17.265886|0.260771|7.653106|5.972266|36.858105|
|4.369216|5.865950|10.218539|0.210489|5.006423|4.484785|12.431606|36.858105|
|3.717515|4.452416|7.934503|0.185162|4.424957|4.499050|7.547477|13.009122|53.358707|
|3.007033|3.547534|6.198821|0.134995|3.877017|4.162261|5.969827|7.766143|18.393775|36.858105|
|2.818396|3.244867|5.766583|0.125426|3.919871|4.575612|5.145328|5.603147|11.060302|15.085293|53.358707|
|2.359437|2.685959|4.531323|0.095328|3.190743|3.644690|3.993601|4.242397|7.316196|8.685296|18.637206|36.858105|
|2.120857|2.362396|3.918584|0.082006|2.891631|3.394218|3.278542|3.316406|5.411216|5.408145|10.514144|13.599102|36.858105|
|1.859705|2.061355|3.312814|0.068455|2.442003|2.766101|2.764662|2.808466|4.394038|4.197857|7.061804|8.082471|13.768730|36.858105|
|1.782888|1.989763|3.140861|0.064434|2.264319|2.475791|2.672552|2.779899|4.267871|4.082779|6.268692|6.924113|7.800284|13.647365|36.858105|
|1.914050|2.165980|3.420347|0.070118|2.394047|2.563063|3.004492|3.240318|5.000517|4.997704|7.123690|7.851346|6.678528|7.906244|13.846686|36.858105|
|2.209712|2.534934|4.122977|0.085387|2.824380|3.050162|3.735104|4.153889|6.796727|7.841333|11.080379|13.682673|7.817468|6.983332|8.072521|13.746283|36.858105|
|2.495590|2.925037|4.706718|0.097911|3.014652|3.099793|4.497382|5.715312|9.419633|10.876783|10.052998|7.406086|4.853581|4.274237|4.707777|6.730315|10.899361|388.023441|
|1.649423|1.795583|2.833680|0.058422|2.138224|2.428516|2.284416|2.273549|3.464521|3.087521|5.013605|4.787492|7.037077|10.945427|7.094511|4.785311|4.264472|21.860076|448.794386|
|2.163945|2.361663|3.949016|0.083587|3.032447|3.770039|3.134824|3.062157|4.953504|4.513048|8.722284|7.502993|12.635331|7.503406|4.967816|4.369208|4.982166|26.644117|49.792164|36.858105|
|3.974801|4.378537|7.668828|0.203524|4.385640|4.664221|5.868979|7.810127|18.763533|7.849752|8.893346|4.494507|3.599457|2.919108|2.761323|3.095393|3.984778|34.475861|19.171228|3.520254|36.858105|
|5.126249|5.376111|9.338323|0.289711|5.038615|5.111095|6.027500|7.098771|11.582806|5.516736|6.705470|3.632169|3.061446|2.536446|2.394222|2.631192|3.253295|27.253283|17.189894|3.091597|15.764362|73.516695|
|3.152227|3.302803|5.442524|0.134965|3.437806|3.834825|4.099828|5.010376|10.443233|6.454499|8.259747|4.474128|3.709226|3.009042|2.811762|3.093093|3.903354|31.440032|19.925096|3.684548|12.898202|14.535971|36.858105|
|2.944024|2.972668|4.852055|0.119191|3.264333|3.816438|3.472297|3.876850|7.114709|4.804593|6.904991|3.975912|3.562614|2.891161|2.623541|2.770261|3.361234|24.991116|19.870650|3.797433|7.568114|11.373493|13.943644|36.858105|
|2.440308|2.461796|3.877057|0.091286|2.643633|3.018915|2.845293|3.195751|5.654234|4.075849|5.833474|3.668647|3.384487|2.840573|2.600585|2.718098|3.197706|23.183439|19.815113|3.544088|5.262084|7.985031|8.733355|13.577803|36.858105|
|2.335107|2.396911|3.726743|0.086513|2.482481|2.748166|2.829401|3.311262|5.951801|4.361705|5.900373|3.798826|3.377159|2.894649|2.736647|2.938598|3.469903|25.991387|19.731843|3.324030|5.243524|7.575704|8.664300|8.544298|14.607845|53.358707|
|2.645340|2.777057|4.381991|0.103111|2.809424|3.058487|3.414581|4.239660|8.276873|5.775562|7.176180|4.318866|3.585462|3.016346|2.896571|3.230165|3.999585|32.468019|19.882751|3.410114|7.482478|9.640013|14.048652|8.675858|9.013181|19.626855|53.358707|
|2.493230|2.651752|4.038330|0.092220|2.543073|2.656610|3.245568|4.210109|7.655422|5.324608|6.074478|3.881464|3.178156|2.794022|2.810102|3.243404|3.935912|34.861313|18.366816|2.901206|5.918541|8.096961|7.446454|5.255438|5.466792|10.828096|17.611763|36.858105|
|2.446164|2.521654|3.683087|0.084173|2.316578|2.371713|2.849452|3.599664|5.922385|3.888006|4.588589|2.975343|2.545110|2.284365|2.295435|2.586311|3.005472|25.853995|15.567087|2.393359|4.811928|7.353014|5.676716|4.473482|4.700466|8.506435|10.536997|12.462186|36.858105|
|2.103317|2.245189|3.398531|0.075372|2.210273|2.324568|2.761884|3.415309|5.868237|4.586999|5.512818|3.872463|3.239996|2.963130|3.068998|3.565660|4.130579|34.263386|19.413850|2.865941|4.238504|6.081710|5.119816|4.141605|4.626025|9.062593|10.545649|12.491062|7.510810|36.858105|
|17.586394|8.945650|7.546446|0.148668|4.620894|3.585675|4.166701|3.779783|4.369082|2.650376|3.363390|2.114420|1.910726|1.700020|1.645041|1.766474|2.012487|16.190324|12.186091|1.934244|3.365851|7.369478|2.754818|2.574108|2.189877|2.884925|3.240041|2.291085|2.287284|1.953991|0.500000|
|17.595623|8.724304|9.140742|0.182111|6.433493|4.807276|4.446298|3.764386|4.543250|2.795152|3.673895|2.279041|2.086632|1.828659|1.735299|1.838507|2.106855|16.469493|13.178703|2.168140|3.598388|8.064712|2.949067|2.846592|2.362630|3.026954|3.364679|2.293264|2.235847|1.962533|0.303076|0.500000|
|17.577472|8.808480|9.349321|0.220613|5.266353|4.318694|4.768604|4.513530|5.462151|3.153801|3.995958|2.425715|2.168206|1.889989|1.808673|1.946507|2.262448|18.312940|13.406522|2.216391|4.555641|11.196446|3.588753|3.341825|2.725938|3.532242|4.026222|2.758932|2.745834|2.276155|0.301891|0.300365|0.500000|
|8.753140|17.608041|12.391312|0.182432|7.336210|4.661276|6.686227|4.896805|5.146146|3.185185|4.034314|2.523093|2.250390|1.988040|1.924876|2.081965|2.398894|19.314372|14.027740|2.247116|3.612537|7.449119|2.840521|2.596858|2.195076|2.914603|3.326228|2.351498|2.230257|2.039770|0.211252|0.208483|0.172209|0.500000|
|8.886890|17.643296|12.382378|0.214465|5.625051|4.150243|7.585840|6.747164|6.452010|3.673629|4.394707|2.686081|2.324189|2.044342|2.003762|2.214954|2.597978|22.110621|14.168159|2.274708|4.497324|9.528685|3.354755|2.927276|2.456709|3.327730|3.917008|2.831399|2.714678|2.375765|0.216666|0.172787|0.212088|0.302481|0.500000|
|6.962572|7.563604|12.372895|0.208953|17.667625|8.874599|5.650543|4.132893|5.034745|3.236102|4.435174|2.723059|2.514207|2.161446|2.012116|2.110845|2.442807|18.492092|15.501838|2.659914|3.806405|8.004725|3.087323|2.998975|2.458233|3.122205|3.475512|2.322271|2.165374|2.023031|0.146440|0.240483|0.159756|0.209665|0.148402|0.500000|
|4.952404|6.596133|12.398033|0.181954|17.611540|8.756744|7.435319|4.687236|5.470057|3.683289|5.060337|3.139216|2.861801|2.455942|2.296250|2.426057|2.826524|21.242872|17.294606|2.947920|3.772191|7.309193|3.028875|2.853057|2.378301|3.086984|3.478710|2.361240|2.143212|2.093057|0.113923|0.144129|0.118986|0.202949|0.143625|0.302828|0.500000|
|3.841193|4.469006|9.257966|0.187858|8.716721|17.589750|6.452806|4.926855|7.067965|5.106411|8.134854|4.567941|4.180903|3.272962|2.881328|2.990800|3.656386|25.785531|22.369397|4.637593|5.107810|9.142067|4.200810|4.085283|3.233922|4.047549|4.560027|2.886486|2.500330|2.544784|0.088242|0.109640|0.105434|0.115632|0.108815|0.172592|0.206613|0.500000|
|4.624048|4.778511|9.287487|0.216971|8.815711|17.572091|5.178557|4.276752|6.125949|4.027952|5.993125|3.462122|3.231531|2.631704|2.353277|2.434160|2.894875|21.104543|18.678311|3.645921|5.107222|10.470130|4.282985|4.452044|3.387571|4.073336|4.493006|2.790369|2.517358|2.401489|0.101877|0.139852|0.131407|0.118058|0.111494|0.213684|0.172332|0.300987|0.500000|
|3.831534|4.151874|7.551541|0.147851|8.937626|17.587256|4.640409|3.615626|4.925595|3.482071|5.284889|3.279031|3.189470|2.651394|2.353500|2.385551|2.762180|19.387471|19.265284|3.637481|3.716954|7.093736|3.225825|3.294600|2.701449|3.339263|3.623342|2.334488|2.104000|2.087401|0.088698|0.118376|0.101454|0.112866|0.096864|0.214314|0.212792|0.302324|0.302031|0.500000|
|4.136361|5.659961|12.318428|0.208181|7.632016|6.861503|17.660097|8.858656|9.801107|6.690056|8.508431|4.765426|3.879088|3.184585|3.019018|3.365525|4.265345|34.272842|20.771592|3.699507|5.553540|9.501490|4.093247|3.543015|2.910504|3.903715|4.648569|3.171929|2.716485|2.767871|0.096985|0.107967|0.110629|0.146645|0.148778|0.149394|0.218115|0.235523|0.153909|0.147261|0.500000|
|4.732877|7.541301|12.407689|0.184477|6.518983|4.867291|17.613875|8.814033|7.593817|4.778433|5.682230|3.479557|2.924288|2.546871|2.507065|2.817265|3.383077|28.787290|17.128351|2.770168|4.482241|8.212976|3.361389|2.905988|2.458892|3.357339|3.972428|2.856341|2.559916|2.491124|0.115050|0.116556|0.119484|0.209483|0.217568|0.143508|0.199778|0.140957|0.116765|0.112765|0.302642|0.500000|
|3.649115|4.787433|7.606743|0.149081|4.148938|3.753500|8.984020|17.634810|12.558932|7.364724|7.064913|4.239934|3.276484|2.851856|2.913770|3.500931|4.460377|47.566878|18.338966|2.919830|5.787801|9.125869|4.234147|3.342395|2.880454|4.156863|5.239881|4.035777|3.429693|3.424482|0.091379|0.088775|0.102457|0.119007|0.155017|0.097240|0.114010|0.115540|0.097918|0.087656|0.205295|0.227061|0.500000|
|4.933012|6.461320|9.631555|0.208572|4.588520|4.002139|8.748534|17.646940|12.517950|5.743471|6.028878|3.495458|2.837740|2.449706|2.431959|2.794944|3.449628|32.769064|16.307788|2.671577|7.354785|13.445286|4.807427|3.743364|3.104084|4.388369|5.589299|4.182850|3.801198|3.300924|0.120087|0.112150|0.146445|0.141493|0.231535|0.111203|0.116706|0.115618|0.110038|0.091095|0.173958|0.200661|0.304478|0.500000|
|1.624763|1.799842|2.793906|0.057100|2.024343|2.190511|2.345408|2.425339|3.643883|3.337325|4.977679|4.982196|5.609489|8.925637|17.756960|8.953817|5.699191|27.387689|54.925406|4.076664|2.393871|3.752834|2.441721|2.303778|2.308330|3.301914|3.443059|2.484960|2.077502|2.737870|0.041966|0.044037|0.045654|0.048683|0.050379|0.050555|0.057263|0.069493|0.057995|0.058497|0.072496|0.062005|0.070789|0.059906|0.500000|
|1.813444|2.049915|3.168715|0.064624|2.197544|2.301939|2.780162|3.032158|4.537141|4.303042|5.768880|5.593575|4.852377|5.626142|8.925839|17.745403|8.840962|43.971667|31.734600|3.506005|2.812306|4.304919|2.791984|2.488797|2.460836|3.662976|4.024679|3.081237|2.504255|3.448499|0.046945|0.048150|0.051122|0.054979|0.058834|0.054336|0.062138|0.073158|0.060889|0.059669|0.084379|0.073883|0.093043|0.073872|0.214809|0.500000|
|2.105623|2.302114|3.826046|0.079334|3.034859|3.778730|3.011027|2.841855|4.401348|3.878481|7.044036|5.886738|8.875832|6.626816|4.539466|3.922404|4.287078|23.574083|50.530361|17.565272|3.106713|5.002769|3.146135|3.238176|3.000000|3.829359|3.940951|2.522895|2.130566|2.483300|0.052437|0.059205|0.059099|0.061797|0.061005|0.074211|0.083597|0.127709|0.098665|0.105448|0.099455|0.075227|0.075684|0.069146|0.107425|0.089515|0.500000|
|1.984497|2.126834|3.475002|0.074188|2.649147|3.236143|2.707190|2.692013|4.345191|3.833766|6.907307|5.835966|8.888725|6.723575|4.577028|3.932141|4.275252|23.464787|51.863226|17.583493|3.175965|4.998440|3.460324|3.687365|3.611685|4.565988|4.485651|2.792521|2.328563|2.813483|0.049657|0.055325|0.056831|0.056145|0.057143|0.065981|0.071074|0.105636|0.089380|0.087629|0.086005|0.067148|0.071498|0.066694|0.108495|0.089737|0.302941|0.500000|
|2.424901|2.638687|4.530755|0.097917|3.489836|4.560213|3.529004|3.425895|5.698458|5.067412|10.321007|7.247311|8.895319|5.575088|4.156528|3.932433|4.741181|27.372079|36.911522|17.644025|4.186272|6.504536|4.379759|4.619623|4.080978|5.028636|5.229650|3.145831|2.587078|2.992738|0.059364|0.067648|0.069568|0.068768|0.069931|0.084081|0.091647|0.160865|0.125103|0.118895|0.116446|0.084210|0.087982|0.082699|0.095934|0.089697|0.300440|0.301361|0.500000|
|3.133173|3.098170|5.117043|0.127162|3.568655|4.345299|3.493111|3.690664|6.397956|4.286976|6.355547|3.677311|3.402188|2.756024|2.466292|2.561552|3.067151|22.385273|19.359455|3.797994|6.625451|11.342113|8.712998|17.821566|8.530408|7.948020|8.016513|4.111590|3.655736|3.373252|0.075013|0.086174|0.098831|0.075209|0.082438|0.092115|0.084762|0.125341|0.149279|0.104209|0.099629|0.081041|0.087411|0.099069|0.060520|0.063892|0.092090|0.101827|0.131610|0.500000|
|2.211763|2.206232|3.425771|0.079357|2.391570|2.738504|2.489417|2.723589|4.613033|3.379346|4.919578|3.230159|3.109644|2.667580|2.425862|2.479234|2.830965|19.971549|19.228120|3.337795|4.108170|6.550972|5.896931|8.525637|17.802429|12.564567|8.292346|4.311564|3.906713|3.911989|0.055610|0.060229|0.068007|0.055313|0.060731|0.062572|0.060194|0.080503|0.085160|0.069671|0.071033|0.060702|0.069080|0.073724|0.060648|0.062638|0.079473|0.097673|0.104536|0.193034|0.500000|
|2.705710|2.961740|4.536615|0.102820|2.774507|2.839716|3.792769|5.286542|9.859734|6.524086|6.719647|4.174486|3.283384|2.870411|2.924385|3.477045|4.359211|43.325149|18.538861|2.937972|6.757710|8.917765|7.097390|4.797729|4.575721|7.990359|12.634257|17.627667|8.903907|8.914412|0.068854|0.068145|0.082608|0.072527|0.089594|0.069455|0.071932|0.086380|0.081507|0.068467|0.101313|0.092165|0.143313|0.144568|0.071237|0.092224|0.071591|0.076668|0.088620|0.108655|0.102238|0.500000|
|2.299165|2.388142|3.420780|0.076559|2.151968|2.167947|2.680543|3.384426|5.293191|3.531694|4.128509|2.744533|2.353452|2.153021|2.203320|2.503932|2.855696|24.957471|14.719137|2.185970|4.045180|6.335744|4.426464|3.593405|3.731433|6.433094|7.628434|8.839824|17.562067|6.859823|0.060604|0.058135|0.070714|0.059292|0.072319|0.056036|0.056016|0.063346|0.063013|0.053821|0.070567|0.068299|0.092553|0.100031|0.055925|0.068722|0.054633|0.058973|0.064695|0.084683|0.089422|0.213505|0.500000|
|2.757569|2.795765|4.033186|0.093879|2.490476|2.520021|3.043057|3.863047|6.224606|3.831001|4.512012|2.847541|2.442858|2.170867|2.157733|2.413568|2.822760|24.353139|14.892278|2.337394|5.360637|8.585629|6.004209|4.697556|4.613072|7.610647|9.582012|8.771473|17.557227|5.471527|0.071458|0.069161|0.087995|0.067525|0.084110|0.065132|0.063181|0.072694|0.075190|0.061557|0.078930|0.075428|0.099041|0.118065|0.054229|0.064574|0.058284|0.062680|0.071135|0.108610|0.106105|0.213254|0.300994|0.500000|
|2.234525|2.266876|3.306026|0.075338|2.129729|2.208613|2.514645|3.051884|4.969573|3.374297|4.157800|2.750266|2.417995|2.187276|2.180909|2.408152|2.742276|22.440713|15.161787|2.307254|4.105995|6.439940|5.080054|4.375331|4.966180|9.167727|9.464436|8.817494|17.591431|6.831701|0.058221|0.057560|0.069489|0.056193|0.066700|0.055780|0.054745|0.064359|0.065562|0.055076|0.067478|0.063083|0.080688|0.088366|0.055276|0.064630|0.057029|0.063432|0.068945|0.099422|0.118345|0.174008|0.300870|0.300986|0.500000|
|2.075973|2.245227|3.460218|0.076032|2.278515|2.427231|2.863292|3.490806|6.104805|5.222934|6.414955|4.733367|3.868225|3.538948|3.709081|4.406964|5.187699|40.839645|22.374759|3.284029|4.225975|5.967478|5.027467|4.120384|4.529031|8.399690|9.657653|8.793541|5.474415|17.590113|0.053267|0.054181|0.061725|0.057092|0.065425|0.057319|0.060387|0.075182|0.068863|0.060681|0.081640|0.071514|0.098334|0.090470|0.089952|0.115970|0.077699|0.089228|0.093752|0.094205|0.107108|0.212369|0.140097|0.122672|0.140246|0.500000|
|2.009489|2.153964|3.198897|0.069934|2.072084|2.138416|2.619820|3.248308|5.290764|4.073326|4.805275|3.436078|2.893797|2.715414|2.888200|3.402306|3.817470|32.781431|17.957980|2.543514|3.698894|5.476086|4.155752|3.416465|3.691345|6.657556|7.648956|8.890244|6.838323|17.566401|0.052446|0.051817|0.059971|0.054734|0.064034|0.052914|0.055040|0.064543|0.060770|0.053617|0.072131|0.066915|0.093100|0.088319|0.072785|0.094912|0.062397|0.069009|0.072943|0.080015|0.089385|0.216101|0.204566|0.140293|0.167802|0.300891|0.500000|
|1.955788|2.052128|3.083669|0.068509|2.038841|2.161930|2.446855|2.928848|4.919935|3.796796|4.800563|3.414907|2.991791|2.766856|2.822287|3.153893|3.529375|27.393274|18.680771|2.718813|3.708885|5.498871|4.629693|4.027909|4.832302|9.770121|9.382856|8.814727|6.870084|17.618763|0.050649|0.051143|0.058908|0.051991|0.059713|0.052384|0.053498|0.065109|0.062593|0.054495|0.068322|0.061601|0.080497|0.079456|0.071058|0.084536|0.065572|0.075919|0.078523|0.091321|0.117577|0.174025|0.170600|0.140172|0.204523|0.301438|0.300921|0.500000|
2014.375345
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