Version2.1
2021-01-09T22:38:43Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
30-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccccc1NC(=O)c2cnc(s2)Nc3cc(nc([nH+]3)C)N4CCN(CC4)CCO C33359310
RHF
6-31G(d)
(6D,7F)
Cc1ccccc1NC(=O)c2cnc(s2)Nc3cc(nc([nH+]3)C)N4CCN(CC4)CCO
C01[X(C22H28N7O2S1)]
174
C1
540
OCCN1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2ccccc2C)[nH+]c(n1)C
OCCN1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2ccccc2C)[nH+]c(n1)C
Cc1nc(cc(Nc2sc(cn2)C(=O)Nc3ccccc3C)[nH+]1)N4CCN(CCO)CC4
InChIKey=AMOFUFYOLNJZBB-UHFFFAOYSA-O
InChI=1S/C22H27N7O2S/c1-15-5-3-4-6-17(15)26-21(31)18-14-23-22(32-18)27-19-13-20(25-16(2)24-19)29-9-7-28(8-10-29)11-12-30/h3-6,13-14,30H,7-12H2,1-2H3,(H,26,31)(H,23,24,25,27)/p+1
InChI=1/C22H27N7O2S/c1-15-5-3-4-6-17(15)26-21(31)18-14-23-22(32-18)27-19-13-20(25-16(2)24-19)29-9-7-28(8-10-29)11-12-30/h3-6,13-14,30H,7-12H2,1-2H3,(H,26,31)(H,23,24,25,27)/p+1/fC22H28N7O2S/h24,26-27H/q+1
Cc1ccccc1NC(=O)c2cnc(s2)Nc3cc(nc([nH+]3)C)N4CCN(CC4)CCO
C01[X(C22H28N7O2S1)]
174
C01
540
OCCN1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2ccccc2C)[nH+]c(n1)C
OCCN1CC[N]([C]2[N]=C(C)N[C]([CH]2)N[C]2[N][CH]=C(S2)C(=O)N[C]2[CH][CH][CH][CH][C]2C)CC1
C[C]1[CH][CH][CH][CH][C]1NC(=O)C2=C[N][C](N[C]3[CH][C](N=C(C)N3)N4CCN(CCO)CC4)S2
InChIKey=VOPYSPDEIIQOGI-UHFFFAOYSA-N
InChI=1S/C22H28N7O2S/c1-15-5-3-4-6-17(15)26-21(31)18-14-23-22(32-18)27-19-13-20(25-16(2)24-19)29-9-7-28(8-10-29)11-12-30/h3-6,13-14,30H,7-12H2,1-2H3,(H,26,31)(H2,23,24,25,27)
InChI=1/C22H28N7O2S/c1-15-5-3-4-6-17(15)26-21(31)18-14-23-22(32-18)27-19-13-20(25-16(2)24-19)29-9-7-28(8-10-29)11-12-30/h3-6,13-14,30H,7-12H2,1-2H3,(H,26,31)(H2,23,24,25,27)/f/h24,26-27H
3118.2774853302
-1777.6196859
1-A
33313.4014
120
420
540
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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9.27166
-10.4243 -1.3777 0.2826
10.5188
|XX|YY|ZZ|XY|XZ|YZ|
-79.5603 -158.9306 -191.8529 -8.3115 16.8677 1.7082
|XX|YY|ZZ|XY|XZ|YZ|
63.8876 -15.4827 -48.4050 -8.3115 16.8677 1.7082
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-454.9928 26.8923 1.8145 -188.9351 -320.1989 -109.1349 -5.3201 -0.9023 17.9043 -56.9965
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-30220.7950 -2567.9280 -793.4035 781.0493 1081.1192 471.7920 1.5530 -44.0763 -22.8279 -6230.0154 -6666.7635 -645.2269 -6.1415 94.0778 51.2774
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454.20252
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11.0193 13.3995 20.8118 25.5075 32.3831 40.3858 42.7023 60.8006 64.0709 69.4043 81.9577 86.2431 120.2942 128.7036 133.2037 158.3646 181.4555 185.2572 196.8413 216.6383 219.3518 241.7164 258.9794 260.8930 281.8650 294.2073 318.9105 326.9303 334.8828 349.4853 355.7718 372.7209 400.2113 418.3285 453.9361 459.0612 460.6521 492.9477 497.4384 512.7178 521.2071 542.9283 559.7614 570.3942 575.7399 602.2572 612.4977 625.9620 641.7382 645.3215 670.5874 686.9643 698.2117 711.8488 759.1660 790.2833 811.6402 820.6453 825.8408 832.7300 836.2671 854.7161 881.8868 892.5293 899.5754 905.8533 924.7012 937.2890 964.1150 975.9325 988.3981 1011.0261 1040.2800 1050.7619 1059.6419 1077.2958 1080.6262 1089.5484 1105.9881 1113.7722 1123.0880 1141.7835 1151.8859 1170.0002 1173.3281 1176.4073 1183.5180 1205.6355 1210.4425 1220.1462 1226.7436 1240.6980 1241.5936 1274.2389 1283.0793 1292.8003 1301.6582 1321.5630 1331.9008 1338.0069 1344.1538 1348.7258 1352.7723 1365.6650 1380.3080 1396.7879 1405.3170 1429.5258 1432.0688 1440.2573 1445.4302 1457.7718 1483.4432 1508.3362 1519.9380 1535.0366 1551.7075 1559.2428 1565.2529 1569.2386 1587.2379 1594.7107 1606.9425 1617.0472 1619.6228 1624.9002 1629.5840 1634.6619 1635.6508 1637.1422 1640.2331 1643.9442 1646.5436 1662.6301 1662.9803 1689.3605 1690.7087 1714.0196 1721.3092 1767.2617 1789.8638 1792.4524 1817.6280 1824.7569 1871.4798 1956.3656 3112.5751 3119.3165 3129.5307 3183.1882 3190.7153 3217.6469 3224.7115 3242.6116 3248.7405 3256.3334 3265.3029 3275.1599 3288.2858 3297.6205 3307.3465 3357.2231 3358.4937 3364.1668 3377.4377 3392.9454 3394.8562 3418.7442 3460.5735 3464.1842 3673.4091 3860.5797 3883.5843 4110.3838
4.4134 4.6268 5.3401 5.8138 4.5931 6.3050 4.8130 5.1604 4.0939 1.1608 5.2866 3.9941 6.4003 4.5207 4.8365 5.3280 1.2571 2.3793 3.5589 3.6380 3.2652 2.9262 5.7595 3.5032 2.6061 4.0612 4.1681 1.2800 5.0921 3.2594 2.2708 3.4751 5.1405 3.2715 2.8040 2.5499 2.1017 2.3666 2.9944 2.7309 1.2894 3.8861 4.3224 3.8925 3.5315 4.1908 3.5030 5.0693 6.1840 2.8305 3.3384 7.2415 8.5892 3.5573 5.4910 3.3928 1.8675 5.6607 5.4936 5.1015 3.0149 1.3494 1.2529 4.4030 2.7928 5.0725 1.7949 3.7569 3.1013 2.1893 1.6449 2.1347 2.2557 1.4516 5.0774 1.3886 2.4265 1.6446 2.4582 2.8843 1.3307 2.1997 2.2892 1.5259 1.6427 1.7076 5.0421 2.2126 1.8439 2.9217 3.0802 1.9454 2.0116 3.3729 2.5229 2.5725 2.1521 3.4125 1.8030 1.5907 2.3086 1.1531 1.4911 1.8689 1.7393 2.0518 1.7950 1.8072 1.5915 1.3096 1.7224 1.2556 1.4128 1.3916 1.7893 1.4195 1.3871 1.4401 1.4597 1.2480 2.1315 1.5035 1.4885 1.8511 1.0422 1.5273 1.8939 1.1681 1.2245 1.2954 1.1291 1.1495 1.1365 1.1253 1.6385 4.8601 1.1234 2.3561 2.3981 4.3258 5.1061 4.7668 5.1341 2.3942 5.8389 10.2774 1.0747 1.0735 1.0736 1.0498 1.0626 1.1024 1.0399 1.0921 1.0733 1.0714 1.0908 1.0897 1.1027 1.0989 1.0893 1.0967 1.1019 1.0886 1.0920 1.0971 1.0952 1.0953 1.0923 1.0975 1.0838 1.0791 1.0781 1.0671
0.0003 0.0005 0.0014 0.0022 0.0028 0.0061 0.0052 0.0112 0.0099 0.0033 0.0209 0.0175 0.0546 0.0441 0.0506 0.0787 0.0244 0.0481 0.0812 0.1006 0.0926 0.1007 0.2276 0.1405 0.1220 0.2071 0.2498 0.0806 0.3365 0.2346 0.1693 0.2844 0.4851 0.3373 0.3404 0.3166 0.2628 0.3388 0.4366 0.4230 0.2064 0.6749 0.7980 0.7462 0.6897 0.8956 0.7743 1.1703 1.5005 0.6945 0.8845 2.0135 2.4670 1.0620 1.8646 1.2484 0.7248 2.2461 2.2075 2.0843 1.2422 0.5808 0.5741 2.0665 1.3316 2.4524 0.9043 1.9446 1.6984 1.2286 0.9468 1.2856 1.4383 0.9443 3.3590 0.9495 1.6695 1.1503 1.7716 2.1080 0.9889 1.6896 1.7896 1.2307 1.3324 1.3924 4.1611 1.8949 1.5918 2.5628 2.7311 1.7644 1.8270 3.2266 2.4471 2.5332 2.1483 3.5116 1.8845 1.6778 2.4575 1.2359 1.6077 2.0536 1.9525 2.3585 2.0886 2.1759 1.9230 1.6005 2.1202 1.5721 1.8317 1.8654 2.4355 1.9708 1.9678 2.0629 2.1070 1.8107 3.1639 2.2528 2.2646 2.8519 1.6107 2.3759 2.9633 1.8390 1.9301 2.0457 1.7897 1.8304 1.8154 1.8327 2.6697 8.1722 1.8919 4.0782 4.1863 7.9601 9.6378 9.0235 9.9937 4.6971 12.0491 23.1758 6.1345 6.1543 6.1951 6.2673 6.3736 6.7247 6.3711 6.7654 6.6744 6.6936 6.8526 6.8868 7.0253 7.0406 7.0203 7.2831 7.3228 7.2592 7.3391 7.4413 7.4369 7.5422 7.7067 7.7599 8.6169 9.4754 9.5798 10.6219
1.1655 0.0280 0.4385 0.9034 1.1697 3.6333 0.1090 0.4922 2.0498 0.5427 3.2745 3.7363 1.9354 5.6773 0.3510 0.5850 0.7898 0.4744 2.2956 2.9014 1.1183 1.6354 6.7472 16.1297 0.9036 4.5191 7.7190 130.6956 1.0348 15.2270 24.4004 1.0776 2.9602 4.0648 26.6275 13.7721 9.3118 26.8583 6.6709 3.9662 86.0653 4.9956 16.0646 4.2935 19.3732 9.2176 7.8468 19.5181 20.8818 6.7838 6.9742 6.4792 3.2897 7.0416 1.3874 6.7841 0.7680 29.3034 4.9368 15.6584 15.6308 74.3368 38.1007 5.1005 163.0947 8.4822 3.4217 1.0268 24.2267 18.1004 7.6136 63.8625 10.2861 6.7544 11.0800 2.4814 32.6819 1.9199 44.7413 7.7197 0.0272 93.5925 1.9926 1.6435 5.1339 4.4980 3.8778 0.3188 14.1630 3.3637 19.8703 31.0080 21.3798 185.8331 333.9074 96.0237 8.6433 28.5824 77.9430 43.1598 197.8867 31.0278 74.2493 531.9927 89.5898 160.8193 63.3470 20.7803 14.3718 15.6230 172.3945 41.0135 63.3378 41.4820 5.9082 38.4124 62.0297 49.0418 55.2490 2.6359 74.4741 25.2555 389.1110 43.4317 11.0304 3.7746 235.8027 34.7817 10.4529 29.5565 90.1937 87.6620 183.7623 12.8002 21.8184 435.6316 4.4442 971.2790 204.4536 887.9208 95.7776 111.8344 29.2138 1280.3113 994.2016 284.5213 27.2357 9.2002 135.3240 43.5662 71.9720 70.5281 1.4646 29.0614 10.8786 22.3529 7.3171 77.5389 2.6754 21.6429 21.8431 21.6132 1.0001 4.8037 14.1842 29.5619 2.8205 4.0695 1.8580 3.8079 721.0311 68.0815 27.8530 73.6016
3.5317 2.3702 1.7695 1.6110 0.7630 1.5874 2.1714 0.4993 1.9226 0.3262 0.4332 0.4173 1.0231 0.9111 1.9204 0.5769 0.0836 2.4418 0.3051 1.6360 0.7562 1.0377 1.4412 2.1140 2.3597 0.6993 1.7932 2.6521 2.3970 1.6613 1.7243 0.2867 2.6638 0.8512 2.2479 4.2160 1.4177 4.0427 1.8560 1.1353 0.9060 1.2155 2.6418 1.2007 2.4861 2.7219 3.6766 4.8756 6.1870 0.9044 0.3461 3.4987 6.3779 4.0183 0.9705 0.8123 1.2884 8.3950 10.3103 9.6482 12.6980 1.4802 0.9806 1.5153 3.2725 1.4508 1.7058 5.0119 8.2535 5.0985 4.1815 3.4710 0.1955 8.8745 36.2779 0.9194 14.2971 1.5295 1.8259 26.5963 0.2349 18.4926 23.7354 1.1014 0.6776 0.1570 2.4134 1.6575 6.6194 10.1009 8.0092 13.9738 14.1596 17.5373 38.6509 35.8252 3.2578 36.9511 11.1177 10.4032 49.3500 7.1622 12.0979 20.4861 10.4421 85.0159 5.6786 8.9885 31.0423 4.9959 9.0200 28.5112 2.6663 11.2850 4.9678 0.5442 2.9514 10.4152 2.5653 8.8778 9.9716 23.3293 4.2734 5.8284 14.2095 6.0489 20.4708 6.5085 30.6479 7.7411 7.1151 13.8827 38.8953 15.4820 72.0766 1165.7941 64.6045 51.1909 11.4825 149.4480 26.9161 189.3961 24.2411 153.9433 29.5171 57.6179 15.8691 7.6163 138.3088 119.8398 113.1730 111.6892 136.5624 69.6885 40.5087 123.0535 5.1940 227.4152 73.1315 72.3584 112.6712 35.6382 56.5077 60.5710 104.9348 220.2041 37.1289 89.7901 52.7056 71.7177 26.7028 71.8426 72.0299 142.1089
0.7460 0.7493 0.7488 0.7497 0.7478 0.6752 0.7212 0.7185 0.5988 0.7453 0.6042 0.7497 0.6035 0.2979 0.6883 0.7289 0.2339 0.5627 0.7241 0.7469 0.6267 0.5565 0.3131 0.2431 0.2429 0.7181 0.7458 0.7430 0.4073 0.7372 0.3252 0.5055 0.3281 0.2424 0.2703 0.4564 0.7007 0.1870 0.3536 0.7067 0.7493 0.6864 0.5984 0.6282 0.6003 0.6971 0.1936 0.0997 0.3719 0.3843 0.6828 0.7458 0.1714 0.1390 0.7442 0.4958 0.7481 0.4970 0.2035 0.2012 0.3076 0.3303 0.7496 0.4991 0.7304 0.4266 0.5542 0.7499 0.0972 0.3001 0.5096 0.6946 0.6951 0.7239 0.2892 0.7031 0.3673 0.1890 0.6563 0.2507 0.6712 0.7034 0.1393 0.7499 0.7211 0.3180 0.6841 0.5425 0.2569 0.7428 0.7320 0.2231 0.4896 0.3006 0.3106 0.5828 0.3740 0.5604 0.3370 0.5947 0.2334 0.7331 0.4283 0.5186 0.3999 0.2902 0.5359 0.6640 0.6432 0.6162 0.1222 0.7462 0.5724 0.6994 0.3282 0.6211 0.1993 0.6284 0.1594 0.5357 0.1830 0.3988 0.7389 0.0675 0.7500 0.2305 0.5677 0.7445 0.5825 0.5926 0.7247 0.5365 0.6475 0.7215 0.3731 0.3123 0.4764 0.4163 0.3635 0.2378 0.4241 0.3878 0.7494 0.4420 0.6700 0.2214 0.4649 0.7477 0.2335 0.0567 0.0924 0.5641 0.0303 0.5156 0.3286 0.2580 0.7342 0.2742 0.7491 0.6082 0.2501 0.5902 0.6586 0.5773 0.6950 0.1795 0.4443 0.1616 0.1487 0.3225 0.2005 0.1471 0.1625 0.3134
0.8545 0.8567 0.8564 0.8570 0.8557 0.8061 0.8380 0.8362 0.7491 0.8541 0.7533 0.8570 0.7528 0.4591 0.8154 0.8432 0.3791 0.7202 0.8400 0.8551 0.7705 0.7151 0.4769 0.3911 0.3908 0.8359 0.8544 0.8525 0.5788 0.8487 0.4908 0.6716 0.4941 0.3903 0.4256 0.6268 0.8240 0.3150 0.5225 0.8282 0.8567 0.8140 0.7487 0.7717 0.7502 0.8215 0.3245 0.1814 0.5422 0.5552 0.8115 0.8544 0.2926 0.2441 0.8533 0.6629 0.8559 0.6640 0.3382 0.3350 0.4705 0.4966 0.8569 0.6658 0.8442 0.5981 0.7132 0.8571 0.1773 0.4616 0.6752 0.8198 0.8201 0.8399 0.4486 0.8257 0.5373 0.3179 0.7925 0.4009 0.8033 0.8259 0.2445 0.8571 0.8379 0.4826 0.8124 0.7034 0.4088 0.8524 0.8452 0.3648 0.6574 0.4623 0.4740 0.7364 0.5444 0.7183 0.5041 0.7459 0.3785 0.8460 0.5997 0.6830 0.5713 0.4499 0.6978 0.7981 0.7829 0.7626 0.2178 0.8546 0.7281 0.8231 0.4942 0.7662 0.3323 0.7718 0.2750 0.6977 0.3094 0.5702 0.8498 0.1265 0.8571 0.3746 0.7243 0.8535 0.7361 0.7442 0.8404 0.6984 0.7861 0.8382 0.5434 0.4759 0.6453 0.5878 0.5332 0.3843 0.5956 0.5588 0.8567 0.6130 0.8024 0.3625 0.6347 0.8556 0.3786 0.1073 0.1692 0.7213 0.0589 0.6804 0.4946 0.4102 0.8467 0.4304 0.8566 0.7564 0.4001 0.7423 0.7942 0.7320 0.8201 0.3043 0.6152 0.2783 0.2589 0.4877 0.3340 0.2565 0.2796 0.4773
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 7 6 8 6 6 7 6 16 7 6 6 6 7 6 7 1 6 7 6 6 7 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 1.00783 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 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
4766.4094 56664.8416 59920.3460
0.99999 0.00002 0.00368 -0.00000 0.99999 -0.00386 -0.00368 0.00386 0.99999
1
0.01817 0.00153 0.00145
0.37864 0.03185 0.03012
15.85 19.28 29.94 36.70 46.59 58.11 61.44 87.48 92.18 99.86 117.92 124.08 173.08 185.18 191.65 227.85 261.07 266.54 283.21 311.69 315.60 347.78 372.61 375.37 405.54 423.30 458.84 470.38 481.82 502.83 511.88 536.26 575.81 601.88 653.11 660.49 662.78 709.24 715.70 737.69 749.90 781.15 805.37 820.67 828.36 866.51 881.25 900.62 923.32 928.47 964.83 988.39 1004.57 1024.19 1092.27 1137.04 1167.77 1180.73 1188.20 1198.11 1203.20 1229.75 1268.84 1284.15 1294.29 1303.32 1330.44 1348.55 1387.15 1404.15 1422.08 1454.64 1496.73 1511.81 1524.59 1549.99 1554.78 1567.62 1591.27 1602.47 1615.87 1642.77 1657.31 1683.37 1688.16 1692.59 1702.82 1734.64 1741.56 1755.52 1765.01 1785.09 1786.38 1833.35 1846.06 1860.05 1872.80 1901.43 1916.31 1925.09 1933.94 1940.52 1946.34 1964.89 1985.96 2009.67 2021.94 2056.77 2060.43 2072.21 2079.65 2097.41 2134.34 2170.16 2186.85 2208.58 2232.56 2243.40 2252.05 2257.78 2283.68 2294.43 2312.03 2326.57 2330.28 2337.87 2344.61 2351.91 2353.34 2355.48 2359.93 2365.27 2369.01 2392.15 2392.66 2430.61 2432.55 2466.09 2476.58 2542.70 2575.21 2578.94 2615.16 2625.42 2692.64 2814.77 4478.30 4488.00 4502.70 4579.90 4590.73 4629.48 4639.64 4665.39 4674.21 4685.14 4698.04 4712.22 4731.11 4744.54 4758.53 4830.30 4832.12 4840.29 4859.38 4881.69 4884.44 4918.81 4978.99 4984.19 5285.22 5554.51 5587.61 5913.93
0.534528
0.563471
0.564415
0.468933
-1777.085158
-1777.056215
-1777.055271
-1777.150753
3.202482D-04
MUNgauss
RevisionA2.0
retrievium
09-Jan-2021
DUDE Cc1ccccc1NC(=O)c2cnc(s2)Nc3cc(nc([nH+]3)C)N4CCN(CC4)CCO C33359310
RHF
6-31G(d)
(6D,10F)
C1
454.202520
|X|Y|Z|
48.908355 24.601079 174.115156
59.391541
26
|36.858105|
|12.599975|36.858105|
|7.563697|13.714837|36.858105|
|5.012046|7.876766|13.767078|36.858105|
|4.423760|6.816979|7.959294|13.766727|36.858105|
|4.994738|7.870039|6.901562|7.953038|13.775979|36.858105|
|7.506259|13.663412|7.988265|6.891633|7.949314|13.745169|36.858105|
|6.628889|7.849481|5.167263|4.546767|5.145954|7.816661|13.359301|53.358707|
|4.755538|5.307066|3.989849|3.731808|4.340654|6.252488|7.722148|19.169585|36.858105|
|4.036233|4.691481|3.784155|3.723427|4.493651|6.338083|6.630917|11.446936|15.937061|73.516695|
|3.958570|4.001619|3.145853|2.924325|3.264430|4.259545|5.033259|10.717026|12.727842|14.608055|36.858105|
|3.195647|3.212059|2.648353|2.508959|2.783642|3.464355|3.854809|7.086581|7.619799|12.015080|14.225382|36.858105|
|2.787361|2.722592|2.290320|2.163350|2.353338|2.830688|3.129721|5.498352|5.113444|8.099561|8.250968|13.827557|53.358707|
|2.921673|2.791010|2.326848|2.169787|2.334823|2.805295|3.166587|5.647724|4.870065|7.256600|7.865243|8.724293|20.299017|36.858105|
|3.768079|3.575876|2.851555|2.604648|2.808991|3.495425|4.161207|8.164000|6.538037|8.554301|10.874398|7.532580|10.133147|11.011179|388.023441|
|2.535011|2.393671|2.041418|1.907360|2.024227|2.366133|2.633993|4.462581|3.626277|5.601782|5.039109|5.415248|11.022195|13.768421|50.138642|53.358707|
|2.170599|2.064277|1.796540|1.694965|1.793650|2.059707|2.247646|3.678112|2.995161|4.824698|3.916715|4.437401|8.818345|7.714909|33.698710|18.995414|36.858105|
|1.952650|1.849440|1.631116|1.540676|1.616036|1.827314|1.981822|3.165359|2.504297|4.067416|3.113652|3.378741|6.033253|5.153658|26.758586|10.881194|13.971134|36.858105|
|1.725071|1.645448|1.470098|1.398642|1.464909|1.637899|1.754508|2.749081|2.179450|3.620148|2.629666|2.895180|4.983510|3.921798|21.296029|7.084573|7.976557|13.403831|36.858105|
|1.680478|1.616124|1.447892|1.385044|1.457069|1.628599|1.732125|2.705857|2.182034|3.686142|2.624158|2.986609|5.155390|3.789353|20.250307|6.334418|6.978199|7.926445|13.964215|53.358707|
|1.811193|1.750266|1.557012|1.490631|1.578944|1.781269|1.896281|2.997148|2.472198|4.195373|3.037113|3.608658|6.513961|4.511346|22.785093|7.234007|8.117398|7.042218|8.311686|20.261559|36.858105|
|2.067417|1.991484|1.744377|1.659862|1.766735|2.024688|2.181824|3.538896|2.963873|4.924375|3.833755|4.684532|9.544718|6.642744|29.502735|11.084871|14.084378|8.119193|7.056114|11.206948|14.059473|53.358707|
|2.201292|2.137270|1.859684|1.772783|1.901513|2.201258|2.372042|3.894965|3.367522|5.639109|4.478160|5.932460|13.328084|7.619099|32.260370|10.351169|9.374070|5.864898|5.139504|8.050397|9.207678|25.753794|0.500000|
|1.712706|1.672726|1.500459|1.447910|1.538380|1.725410|1.815111|2.830741|2.360771|4.116938|2.821806|3.420214|5.802770|3.754007|19.956142|5.446952|5.166492|4.534162|5.174848|10.721200|12.715642|10.692510|0.204064|36.858105|
|1.573185|1.499753|1.352610|1.289015|1.342526|1.485778|1.584343|2.445826|1.910023|3.186648|2.246917|2.420515|3.991531|3.139686|18.113258|5.409742|5.264711|7.883490|14.475740|11.356416|5.506747|6.460709|0.105416|4.053364|53.358707|
|1.419883|1.360260|1.237901|1.185520|1.232761|1.353158|1.431667|2.182482|1.705060|2.883445|1.968461|2.129437|3.424844|2.607888|15.381924|4.247079|3.938683|5.037512|7.766689|9.476148|4.746061|5.267549|0.089781|3.882773|17.593239|36.858105|
|1.311854|1.265183|1.159371|1.116327|1.161519|1.267907|1.331110|2.011700|1.561240|2.649864|1.778283|1.900518|2.995423|2.285505|13.861141|3.650562|3.232775|3.993935|5.344502|6.597793|3.680992|4.283239|0.075370|3.167842|10.557673|12.528538|36.858105|
|1.301752|1.250027|1.147109|1.101515|1.141076|1.242165|1.307737|1.970486|1.511488|2.548468|1.712902|1.799927|2.811650|2.186582|13.559813|3.508842|3.009558|3.771059|4.627037|5.338904|3.122661|3.830647|0.068137|2.670573|9.110300|7.811685|13.181721|53.358707|
|1.412159|1.352071|1.233621|1.180727|1.224422|1.340005|1.417702|2.152258|1.645042|2.745717|1.882112|1.961150|3.092507|2.463634|15.266106|4.064088|3.474480|4.576384|5.318896|5.605013|3.306788|4.211258|0.074091|2.723258|10.537846|6.674101|8.008648|17.977354|36.858105|
|1.554201|1.473868|1.332677|1.266203|1.311406|1.445021|1.544996|2.372083|1.820238|3.013383|2.117907|2.220011|3.579984|2.894069|17.451557|4.972218|4.425335|6.467923|7.724361|7.050378|4.007564|5.141081|0.087710|3.128641|17.684086|7.813859|6.698983|10.654455|12.497406|36.858105|
|1.197449|1.155929|1.068133|1.030324|1.066661|1.154103|1.207157|1.802794|1.376504|2.332549|1.539957|1.607530|2.468939|1.908236|12.076847|2.991429|2.492571|2.985494|3.475530|4.212304|2.580577|3.211758|0.058433|2.284678|6.096114|5.093708|7.926611|17.847786|7.785496|5.055198|36.858105|
|1.167710|1.123958|1.041770|1.003213|1.033869|1.114080|1.166812|1.733819|1.310846|2.213856|1.455738|1.500684|2.281296|1.778783|11.489563|2.771907|2.249810|2.666263|2.953908|3.546020|2.233889|2.856372|0.052558|1.984047|4.981679|3.866367|5.036641|10.361119|6.375836|4.396926|12.531081|36.858105|
|1.172898|1.121334|1.039059|0.996210|1.021727|1.099502|1.157217|1.718056|1.294602|2.182015|1.436349|1.477808|2.244188|1.752898|11.353300|2.732292|2.210988|2.624280|2.895740|3.463700|2.183543|2.798814|0.051534|1.938523|4.899844|3.813744|4.585490|9.168137|5.719327|4.412169|7.998305|13.626138|73.516695|
|17.546411|8.815250|5.818532|4.267677|3.959230|4.592889|6.740182|9.256951|5.224672|7.810593|4.415166|3.578009|4.197386|3.193592|28.902925|3.712361|2.330045|2.071881|1.827605|2.436935|1.945590|3.041851|0.066654|1.843388|2.251362|1.491410|1.366356|1.836163|1.460714|1.621103|1.234043|1.197763|2.143442|0.500000|
|17.495942|8.778677|5.941680|4.306631|3.944052|4.515250|6.520311|8.783088|4.577792|6.677099|4.025903|3.198355|3.886090|3.090267|29.433210|3.688009|2.285590|2.066226|1.804717|2.364419|1.860889|2.907905|0.062618|1.736052|2.242600|1.474969|1.364235|1.853534|1.488813|1.641881|1.250759|1.223988|2.185829|0.301260|0.500000|
|17.604364|8.875404|7.311407|4.778724|3.979119|4.173060|5.567383|6.586677|3.774071|5.956974|3.249640|2.732045|3.312705|2.538318|22.325006|3.068576|1.964770|1.791450|1.598702|2.120076|1.665874|2.554530|0.055079|1.582150|2.001961|1.336494|1.238435|1.677370|1.330837|1.458925|1.137863|1.113914|1.995625|0.302257|0.303349|0.500000|
|7.051982|8.945334|17.714841|8.942522|5.660043|4.966621|5.669302|5.696070|3.356345|5.656793|2.769006|2.375834|2.851663|2.138377|18.329438|2.593511|1.689565|1.548107|1.401087|1.873843|1.471166|2.227931|0.048139|1.417086|1.764952|1.190343|1.115805|1.507438|1.188579|1.282962|1.032942|1.011041|1.798940|0.150576|0.156015|0.226401|0.500000|
|4.094928|5.624214|8.926999|17.725731|8.909073|5.650287|4.962352|4.925345|3.091998|5.546051|2.512274|2.204028|2.627041|1.933158|16.160691|2.344419|1.547057|1.417841|1.296402|1.748832|1.375822|2.066598|0.044815|1.341280|1.635861|1.111241|1.050363|1.412440|1.108300|1.182890|0.974580|0.950995|1.679569|0.098871|0.100111|0.113893|0.215980|0.500000|
|3.540347|4.923710|5.651381|8.905951|17.728159|8.944337|5.655713|5.680606|3.749193|7.117738|2.921261|2.559700|2.975114|2.152489|17.964614|2.563178|1.687265|1.526997|1.394501|1.894910|1.506054|2.275755|0.049903|1.476673|1.745193|1.183255|1.120137|1.495565|1.175052|1.250834|1.031364|0.999024|1.750415|0.090222|0.089897|0.090576|0.124293|0.214172|0.500000|
|4.080619|5.624687|4.971075|5.654080|8.921004|17.771278|8.936511|9.778496|6.698077|13.021771|4.546252|3.743050|4.099450|2.940032|25.636996|3.343334|2.142631|1.887590|1.693676|2.304054|1.862735|2.889229|0.064555|1.811638|2.082020|1.392818|1.307035|1.735189|1.375276|1.479323|1.184631|1.138604|1.988485|0.108542|0.106310|0.096037|0.107827|0.124176|0.215460|0.500000|
|7.352132|7.262659|4.798613|4.055822|4.324144|5.881671|9.237556|26.088273|9.423876|10.864001|7.522547|4.956843|5.551369|4.432067|49.855799|4.817603|2.850789|2.464056|2.109717|2.786874|2.250007|3.640767|0.080675|2.089234|2.556322|1.661207|1.527338|2.049456|1.656494|1.837601|1.372653|1.325245|2.341877|0.207513|0.225806|0.144378|0.112899|0.091976|0.099374|0.149693|0.500000|
|2.975529|3.056190|2.573985|2.479393|2.773004|3.408084|3.661791|6.333743|6.833728|12.821543|8.942012|17.803856|12.219694|6.002656|37.917003|5.840504|3.786084|2.978960|2.648252|3.808955|3.393088|5.698598|0.147491|3.389018|3.048710|2.011322|1.802712|2.307498|1.822264|2.040871|1.523998|1.419125|2.483024|0.092503|0.080689|0.071701|0.064119|0.060858|0.071704|0.103526|0.118098|0.500000|
|2.564714|2.394895|2.044398|1.898892|1.999060|2.323018|2.602046|4.371418|3.408284|5.204718|4.537933|4.519988|8.081286|9.350076|48.978397|26.025634|9.503890|7.558233|4.848396|5.589852|4.381508|8.072899|0.151664|3.383407|5.312888|3.028438|2.646173|3.557133|3.096960|3.799116|2.233063|2.101184|3.693372|0.075654|0.077632|0.063548|0.053276|0.047703|0.051524|0.066344|0.098610|0.101572|0.500000|
|1.977721|1.859645|1.640543|1.542794|1.609413|1.814478|1.977463|3.147724|2.437022|3.915743|2.991505|3.122136|5.356406|4.769624|26.725031|9.932234|9.065152|17.846132|8.693507|7.658051|5.049836|7.836025|0.128349|3.615995|9.461678|4.527678|3.784262|5.176518|4.880988|7.061315|3.030098|2.786128|4.905490|0.057818|0.058825|0.050511|0.043402|0.039466|0.042140|0.051739|0.068962|0.076003|0.228405|0.500000|
|1.780336|1.730870|1.549034|1.488969|1.577161|1.769604|1.871889|2.920150|2.450106|4.294931|2.920720|3.593459|6.004752|3.769571|20.170403|5.272408|4.763763|4.081514|4.431037|8.295394|8.938328|9.546696|0.200930|17.562567|4.839880|3.405275|2.789700|3.280287|2.458291|2.841177|2.077514|1.833251|3.222850|0.053743|0.049770|0.045714|0.040677|0.038270|0.041912|0.051376|0.059699|0.100696|0.090811|0.092731|0.500000|
|1.715611|1.696944|1.524358|1.482519|1.589392|1.788186|1.861544|2.902620|2.450219|4.325853|2.919087|3.590448|5.990621|3.762839|20.163846|5.262141|4.758214|4.078763|4.433187|8.297222|8.938570|9.544333|0.200666|17.562351|4.845892|3.390901|2.902579|3.370138|2.541467|2.842761|2.160028|1.885392|3.239854|0.051081|0.048181|0.043862|0.039773|0.038115|0.042582|0.052690|0.058894|0.100659|0.090655|0.092579|0.301117|0.500000|
|1.566043|1.529260|1.383671|1.338314|1.415504|1.572224|1.646155|2.533604|2.082492|3.643862|2.434459|2.865485|4.683797|3.131023|17.348287|4.592663|4.272518|4.047176|4.913803|10.315909|9.001664|7.812507|0.145575|17.666745|5.575605|4.208804|3.422511|3.808867|2.765805|3.120129|2.397976|2.052048|3.561229|0.046562|0.044088|0.040488|0.036479|0.034632|0.037887|0.045691|0.051995|0.079200|0.082004|0.091868|0.299685|0.299664|0.500000|
|1.393779|1.327065|1.209996|1.154855|1.194150|1.305771|1.386270|2.104096|1.633875|2.761463|1.873369|2.013633|3.204123|2.442346|14.616525|3.934612|3.550902|4.441274|6.220799|7.671321|4.130941|4.722101|0.082034|3.484840|12.495229|17.574764|8.893493|9.604823|5.859775|7.064331|4.780502|3.808487|7.096021|0.040725|0.040183|0.036618|0.032459|0.030124|0.031789|0.037131|0.044597|0.052945|0.078639|0.114503|0.088197|0.084002|0.104604|0.500000|
|1.417987|1.364747|1.242096|1.193020|1.244783|1.368021|1.442522|2.200291|1.735930|2.958121|2.006511|2.204849|3.558356|2.645015|15.384561|4.230906|3.980729|4.792850|7.459676|11.460958|5.507382|5.669025|0.096618|4.653052|12.396059|17.743232|8.849058|7.689672|4.991932|5.670704|4.194980|3.258802|5.658839|0.041521|0.040677|0.037019|0.033101|0.031051|0.033247|0.039252|0.046208|0.058419|0.081694|0.114328|0.109983|0.110002|0.147998|0.300879|0.500000|
|1.232465|1.190506|1.096122|1.057554|1.098485|1.193419|1.248887|1.875007|1.454229|2.483648|1.640772|1.754686|2.731855|2.059276|12.615086|3.220376|2.803162|3.327407|4.293108|5.650765|3.274717|3.797994|0.068114|2.948354|7.680958|8.985264|17.585898|12.523173|5.749367|4.998161|7.399535|4.767561|7.876471|0.035653|0.035449|0.032445|0.029366|0.027724|0.029494|0.034136|0.039393|0.046659|0.064554|0.087519|0.072994|0.075179|0.090385|0.218301|0.213504|0.500000|
|1.317366|1.279208|1.172280|1.133602|1.185567|1.296658|1.354427|2.049431|1.597866|2.719514|1.822390|1.954646|3.084114|2.342249|14.150474|3.724889|3.302608|4.004671|5.269059|6.701856|3.805179|4.421513|0.077969|3.291533|9.383456|8.865454|17.401905|12.245410|7.088874|5.806922|6.910304|4.548894|6.991010|0.038036|0.038038|0.034436|0.031229|0.029607|0.031842|0.037325|0.043056|0.051570|0.074485|0.104026|0.078834|0.085769|0.098505|0.173940|0.216304|0.301284|0.500000|
|1.388303|1.325215|1.212512|1.158556|1.196286|1.304117|1.381441|2.086516|1.578845|2.627712|1.791229|1.842236|2.867491|2.301496|14.613882|3.754404|3.094661|3.954244|4.284901|4.639642|2.847423|3.719960|0.066623|2.387012|7.700846|4.996019|5.746543|12.513963|17.631778|9.026238|7.155901|7.332003|12.081567|0.039706|0.040810|0.036478|0.032560|0.030267|0.031871|0.037024|0.044784|0.047494|0.080969|0.121814|0.060873|0.062321|0.066861|0.131702|0.109689|0.128259|0.143684|0.500000|
|1.426692|1.375937|1.254900|1.206187|1.257594|1.379762|1.452763|2.209803|1.694625|2.830796|1.942866|2.025416|3.197776|2.549655|15.773121|4.202473|3.580655|4.640335|5.240861|5.614069|3.372689|4.336906|0.076460|2.774988|9.361426|5.782174|7.076038|12.237262|17.391375|8.856057|6.803085|5.541497|8.235973|0.040871|0.041811|0.037204|0.033454|0.031416|0.033601|0.039545|0.047108|0.052203|0.088744|0.136163|0.068672|0.073343|0.077665|0.133770|0.129926|0.143708|0.208548|0.300527|0.500000|
|1.669631|1.577942|1.418559|1.343065|1.391752|1.541145|1.656862|2.562873|1.956589|3.203811|2.296722|2.378005|3.857256|3.216728|19.487789|5.711768|4.944955|7.552477|7.309818|6.555444|3.944919|5.374300|0.091866|3.038349|12.321867|5.646276|5.004401|7.727813|8.924527|17.701736|4.173521|3.844922|6.795066|0.048271|0.049405|0.043336|0.037864|0.034732|0.036744|0.043794|0.055613|0.059860|0.126343|0.273230|0.077284|0.077784|0.081865|0.143538|0.126739|0.109716|0.130391|0.217074|0.218135|0.500000|
|1.524637|1.435579|1.301111|1.231599|1.267638|1.390540|1.491924|2.278265|1.737753|2.878652|2.005061|2.092042|3.333790|2.680415|16.419906|4.509939|3.905659|5.362008|6.189039|6.166698|3.601448|4.625880|0.080378|2.894431|12.483533|7.032367|5.857102|9.597733|8.885494|17.579956|4.742083|4.327135|8.385290|0.044252|0.044686|0.039984|0.034967|0.032028|0.033535|0.039311|0.049129|0.053660|0.095935|0.162280|0.074753|0.072368|0.080760|0.210441|0.143620|0.131236|0.133868|0.220153|0.173917|0.301714|0.500000|
|1.142219|1.103440|1.022546|0.987518|1.021195|1.101716|1.150266|1.711359|1.308791|2.228871|1.457191|1.526954|2.333288|1.784238|11.297433|2.764178|2.302525|2.705477|3.177195|3.989355|2.458163|3.023284|0.055380|2.223304|5.451582|4.855571|7.389789|12.651375|5.702158|4.257189|17.587172|8.977844|12.662601|0.032747|0.033000|0.030227|0.027507|0.025997|0.027466|0.031392|0.036076|0.040485|0.056813|0.075059|0.056420|0.058202|0.065734|0.131365|0.114903|0.232579|0.173144|0.146169|0.140554|0.098320|0.115358|0.500000|
|1.188325|1.153885|1.067334|1.033629|1.074139|1.162691|1.210397|1.806770|1.382575|2.348494|1.544930|1.613791|2.473329|1.906109|12.076150|2.971969|2.467458|2.915869|3.357956|4.127954|2.560779|3.196441|0.058410|2.281450|5.668041|4.590442|7.050591|12.234920|6.810969|4.521238|17.400927|8.954459|10.238221|0.033939|0.034465|0.031304|0.028600|0.027160|0.028926|0.033278|0.038094|0.042561|0.061429|0.081682|0.057139|0.060797|0.066376|0.114308|0.109947|0.179974|0.203296|0.170057|0.195205|0.108235|0.112781|0.301508|0.500000|
|1.097712|1.060443|0.987276|0.953741|0.982668|1.054805|1.099990|1.625662|1.227835|2.082555|1.353698|1.394008|2.101290|1.627339|10.590320|2.502112|2.013253|2.335110|2.567102|3.158040|2.020525|2.585760|0.048055|1.825488|4.194063|3.293342|4.223533|7.635226|4.758934|3.534519|9.006287|17.521132|16.431422|0.031207|0.031882|0.029155|0.026640|0.025181|0.026451|0.029954|0.034400|0.036806|0.052461|0.067183|0.046999|0.048538|0.052607|0.090121|0.079803|0.116483|0.109748|0.145047|0.122506|0.088002|0.096661|0.223709|0.217646|0.500000|
|1.206938|1.162102|1.075797|1.035636|1.068043|1.152465|1.207699|1.797173|1.354019|2.277412|1.505367|1.541962|2.343720|1.844943|11.997074|2.888308|2.320215|2.759972|2.976798|3.511865|2.232094|2.901007|0.053410|1.963578|4.941315|3.620058|4.532256|9.025020|6.751009|4.521740|8.805717|17.510263|16.478690|0.034281|0.035292|0.031928|0.028975|0.027242|0.028649|0.032727|0.038266|0.040295|0.061482|0.081700|0.050375|0.052170|0.055734|0.097085|0.085263|0.113971|0.118883|0.240415|0.171887|0.114651|0.119858|0.174562|0.217836|0.302980|0.500000|
|1.138341|1.087772|1.010969|0.969239|0.991529|1.063532|1.118732|1.653815|1.240015|2.089809|1.367656|1.398876|2.108423|1.648580|10.804157|2.548909|2.033403|2.379501|2.569671|3.097213|1.984986|2.571784|0.047750|1.775085|4.218594|3.218226|3.737251|6.910297|4.634318|3.754520|5.937100|9.845259|35.755876|0.032408|0.033173|0.030352|0.027411|0.025582|0.026553|0.029988|0.035248|0.036751|0.054072|0.069931|0.046424|0.046587|0.050703|0.093485|0.076468|0.101174|0.091903|0.154855|0.109205|0.093891|0.111566|0.152329|0.131336|0.233251|0.223840|0.500000|
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