Version2.3
2021-03-31T04:25:12Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
23-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1cc(n(n1)C)NC(=O)CSc2nc3c(c4c(s3)CCCC4)c(=O)n2c5ccccc5 C10521494
RHF
6-31G(d)
(6D,7F)
Cc1cc(n(n1)C)NC(=O)CSc2nc3c(c4c(s3)CCCC4)c(=O)n2c5ccccc5
C01[X(C23H23N5O2S2)]
159
C1
534
O=C(Nc1cc(nn1C)C)CSc1nc2sc3c(c2c(=O)n1c1ccccc1)CCCC3
O=C(Nc1cc(nn1C)C)CSc1nc2sc3c(c2c(=O)n1c1ccccc1)CCCC3
Cn1nc(C)cc1NC(=O)CSC2=Nc3sc4CCCCc4c3C(=O)N2c5ccccc5
InChIKey=NNKIXOYUDQTCNC-UHFFFAOYSA-N
InChI=1S/C23H23N5O2S2/c1-14-12-18(27(2)26-14)24-19(29)13-31-23-25-21-20(16-10-6-7-11-17(16)32-21)22(30)28(23)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,24,29)
InChI=1/C23H23N5O2S2/c1-14-12-18(27(2)26-14)24-19(29)13-31-23-25-21-20(16-10-6-7-11-17(16)32-21)22(30)28(23)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,24,29)/f/h24H
Cc1cc(n(n1)C)NC(=O)CSc2nc3c(c4c(s3)CCCC4)c(=O)n2c5ccccc5
C01[X(C23H23N5O2S2)]
159
C01
534
O=C(Nc1cc(nn1C)C)CSc1nc2sc3c(c2c(=O)n1c1ccccc1)CCCC3
O=C(N[C]1[CH][C]([N][N]1C)C)CS[C]1[N][C]2SC3=[C]([C]2C(=O)N1[C]1[CH][CH][CH][CH][CH]1)CCCC3
C[C]1[CH][C](NC(=O)CS[C]2[N][C]3SC4=C(CCCC4)[C]3C(=O)N2[C]5[CH][CH][CH][CH][CH]5)N(C)[N]1
InChIKey=NNKIXOYUDQTCNC-UHFFFAOYSA-N
InChI=1S/C23H23N5O2S2/c1-14-12-18(27(2)26-14)24-19(29)13-31-23-25-21-20(16-10-6-7-11-17(16)32-21)22(30)28(23)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,24,29)
InChI=1/C23H23N5O2S2/c1-14-12-18(27(2)26-14)24-19(29)13-31-23-25-21-20(16-10-6-7-11-17(16)32-21)22(30)28(23)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,24,29)/f/h24H
3366.3132204944
-2101.3789997
1-A
23386.1561
122
412
534
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.09666 0.12401 0.13440 0.15400 0.15699 0.16987 0.17548 0.18968 0.21286 0.21752 0.22952 0.23174 0.23936 0.25206 0.25218 0.26885 0.27133 0.27375 0.27871 0.28034 0.28376 0.29388 0.29789 0.30530 0.30623 0.31380 0.31510 0.31873 0.32062 0.32341 0.32498 0.33057 0.33394 0.33652 0.34050 0.34733 0.35687 0.36485 0.36639 0.37431 0.38557 0.39053 0.40719 0.41322 0.41551 0.41825 0.43656 0.43716 0.44330 0.46404 0.46995 0.47502 0.47778 0.48386 0.49094 0.49866 0.50187 0.50672 0.51469 0.51932 0.52363 0.52889 0.53716 0.54383 0.56709 0.57695 0.59984 0.60902 0.62210 0.63851 0.64267 0.66313 0.66650 0.68230 0.68872 0.69933 0.70884 0.71186 0.71959 0.72538 0.72888 0.73443 0.73577 0.74475 0.75645 0.76135 0.76380 0.76908 0.76932 0.77541 0.78154 0.78408 0.78602 0.78821 0.80032 0.80578 0.81051 0.81261 0.82315 0.82722 0.83779 0.83830 0.83870 0.84092 0.84678 0.85570 0.86545 0.87470 0.88075 0.89452 0.90473 0.90878 0.91443 0.91577 0.93140 0.93582 0.93833 0.94063 0.95322 0.95763 0.96391 0.96826 0.98046 0.98866 1.00211 1.00917 1.01092 1.02035 1.02525 1.02648 1.02949 1.03433 1.04412 1.05147 1.05738 1.06621 1.07200 1.08210 1.08850 1.09231 1.09714 1.10492 1.10601 1.11170 1.11325 1.11625 1.11730 1.11800 1.12630 1.13114 1.13774 1.13999 1.14328 1.14995 1.15259 1.15445 1.16001 1.16719 1.16898 1.17610 1.17641 1.18106 1.18556 1.18970 1.19669 1.19861 1.19989 1.21020 1.21168 1.22075 1.22553 1.23283 1.23653 1.23865 1.24445 1.24590 1.24649 1.25682 1.26194 1.26729 1.27284 1.28616 1.29000 1.30125 1.30315 1.32196 1.33471 1.34218 1.34577 1.35077 1.35899 1.36262 1.39526 1.39975 1.41055 1.42612 1.43297 1.44584 1.45176 1.45870 1.47171 1.47558 1.48626 1.50553 1.51771 1.51816 1.53152 1.53677 1.54462 1.57420 1.58018 1.59407 1.59663 1.60451 1.61232 1.63720 1.66898 1.68271 1.68534 1.68983 1.70082 1.70232 1.71717 1.72126 1.73508 1.74386 1.74978 1.76042 1.76300 1.76932 1.77337 1.77906 1.78162 1.78323 1.79861 1.80676 1.82792 1.84268 1.84570 1.84891 1.85554 1.85696 1.89717 1.91860 1.92273 1.96976 1.97808 1.98231 2.00898 2.04364 2.04951 2.06805 2.07408 2.07442 2.09576 2.09878 2.10544 2.10973 2.12435 2.12805 2.13497 2.13886 2.15115 2.15560 2.16677 2.16907 2.17884 2.18751 2.19248 2.20274 2.21596 2.21878 2.22136 2.23641 2.24445 2.25467 2.26197 2.26929 2.28016 2.28259 2.30485 2.30940 2.31161 2.31858 2.32816 2.33487 2.34503 2.36159 2.36823 2.38637 2.40591 2.41307 2.43072 2.44271 2.44711 2.45687 2.45817 2.47099 2.47534 2.48107 2.48462 2.49149 2.50703 2.51447 2.52018 2.52367 2.53479 2.55152 2.56841 2.58592 2.58841 2.60249 2.62063 2.62318 2.63025 2.63093 2.63567 2.65917 2.68011 2.68305 2.68434 2.69178 2.69796 2.70566 2.70785 2.72596 2.74695 2.75527 2.76369 2.78189 2.79693 2.80375 2.80510 2.81053 2.84106 2.84165 2.88423 2.88564 2.89631 2.90355 2.91227 2.92306 2.94534 2.97306 2.98820 2.99447 2.99609 3.00728 3.02651 3.03275 3.06156 3.06595 3.07104 3.08725 3.09232 3.10017 3.10296 3.10712 3.11610 3.14270 3.17413 3.18769 3.19416 3.22824 3.23693 3.29930 3.31304 3.36044 3.38464 3.39515 3.40558 3.41700 3.44941 3.45771 3.51993 3.63608 3.71363 3.75014 3.79185 3.85323 4.29603 4.33071 4.36780 4.46127 4.47313 4.51289 4.53707 4.54036 4.56115 4.56695 4.58041 4.61073 4.62190 4.62712 4.64609 4.67247 4.69618 4.71149 4.74104 4.74932 4.75958 4.78547 4.84065 4.86771 4.88203 4.91651 4.92779 4.98887 5.07151 5.08089 5.17873 5.30266
10.68855
-1.8751 -2.7166 -0.0146
3.3009
|XX|YY|ZZ|XY|XZ|YZ|
-226.6177 -181.2276 -196.4177 5.2316 0.0590 -0.0285
|XX|YY|ZZ|XY|XZ|YZ|
-25.1967 20.1934 5.0033 5.2316 0.0590 -0.0285
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-194.3449 48.5597 0.3216 7.2816 -63.2724 0.0470 -8.8461 26.3688 -0.0650 -0.0129
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-25110.7083 -6660.7081 -483.1535 1182.7942 -3.3254 -174.3020 1.0140 -1.0053 1.7471 -5244.1399 -4148.4057 -1258.0796 2.7469 3.8418 -50.3114
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465.12932
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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|
10.6841 14.8915 26.8099 36.1933 41.0127 46.4539 54.5130 62.5288 76.8877 92.7622 102.1065 107.8593 110.3374 112.8635 133.5740 140.5922 157.8350 182.6734 188.6895 216.8067 223.5152 236.8619 256.0479 270.1073 280.6197 314.9188 321.7239 328.2968 363.3886 384.3926 391.6761 394.3343 407.8574 459.5963 459.8937 465.1578 480.5408 507.6538 533.1039 538.0101 570.9725 605.1380 609.9065 634.0811 639.9646 654.5070 675.7260 685.1907 707.8148 714.5546 728.4530 729.9848 755.6021 760.5308 770.2953 789.0440 800.8873 847.7873 875.3404 879.6320 897.1782 899.6381 906.8985 911.4053 949.0996 959.7276 969.6194 1001.3225 1020.3388 1031.2671 1047.1080 1055.0406 1065.6705 1071.3720 1094.5344 1100.0105 1116.6559 1117.2217 1124.4425 1129.5692 1133.6284 1160.2938 1163.0414 1171.8692 1179.4079 1212.9663 1218.2569 1223.5600 1255.8623 1264.7714 1269.2734 1272.4674 1294.2113 1297.3153 1302.2834 1310.0111 1319.7325 1334.7978 1364.6477 1387.2040 1394.8835 1417.1567 1443.1562 1462.7034 1468.6381 1481.6652 1497.4070 1507.8220 1514.5184 1516.7699 1530.2837 1564.6836 1571.9153 1590.8934 1600.1102 1617.6858 1619.4404 1624.5320 1627.6591 1634.2951 1634.7838 1638.4502 1639.2163 1652.6563 1652.7022 1670.8386 1681.5162 1689.9284 1736.7133 1756.6759 1788.9350 1792.3186 1792.4698 1807.8269 1957.7798 1992.3165 3191.6272 3196.9274 3201.8536 3203.2844 3207.5518 3210.1461 3231.0655 3244.7134 3249.2417 3255.5391 3261.8034 3268.3412 3280.3093 3302.7957 3320.0344 3357.3141 3365.4348 3376.1822 3384.3521 3393.1472 3398.9620 3497.1170 3882.0681
4.2723 5.0629 5.9512 6.3833 4.7285 4.8790 4.0247 5.3280 8.3329 5.3148 1.4011 1.9436 1.2693 3.1527 3.5028 5.8446 5.9684 2.0745 5.9240 6.8320 5.9836 3.6007 6.6506 3.4759 3.5689 3.3438 3.0076 3.6282 6.1110 8.7219 7.2564 4.7581 4.8608 1.2294 2.9048 6.0345 7.2371 3.4951 6.1149 3.8669 4.2392 3.5889 6.0788 2.5000 6.0660 5.0797 6.4597 6.5798 5.4361 6.9349 6.4802 6.4218 11.7882 3.1478 2.0475 4.3942 3.5699 2.3174 7.2332 5.2619 3.4712 1.3971 2.6442 1.6312 1.2500 4.6640 3.6331 1.5258 1.9277 2.1484 1.5182 5.5513 4.9642 2.2224 6.2020 1.3685 2.2026 3.5064 3.7983 1.4471 2.7258 1.8952 2.3577 1.5160 1.7294 2.0634 2.3181 3.3452 1.2787 1.2636 2.2498 3.3175 1.1498 1.8498 1.1151 1.9298 1.3643 1.5076 4.8113 1.2608 2.6628 1.5024 4.0107 7.2874 1.3330 1.7826 2.2827 1.5280 1.4730 3.1362 1.5210 1.7104 4.3621 1.5997 1.1032 1.6394 2.1497 1.1146 1.0446 1.3738 1.0867 1.1003 1.0426 1.1542 1.1976 2.3026 2.2051 10.0203 10.6360 4.5463 8.6041 5.6062 3.5941 5.4177 12.8504 10.1641 1.0662 1.0707 1.0659 1.0391 1.0723 1.0383 1.0949 1.0948 1.1051 1.1069 1.1024 1.0596 1.0935 1.1018 1.1067 1.0979 1.0873 1.0905 1.0937 1.0968 1.0991 1.0991 1.0784
0.0003 0.0007 0.0025 0.0049 0.0047 0.0062 0.0070 0.0123 0.0290 0.0269 0.0086 0.0133 0.0091 0.0237 0.0368 0.0681 0.0876 0.0408 0.1243 0.1892 0.1761 0.1190 0.2569 0.1494 0.1656 0.1954 0.1834 0.2304 0.4754 0.7593 0.6559 0.4359 0.4764 0.1530 0.3620 0.7693 0.9846 0.5307 1.0239 0.6595 0.8143 0.7743 1.3323 0.5922 1.4637 1.2821 1.7378 1.8201 1.6046 2.0862 2.0260 2.0162 3.9654 1.0727 0.7158 1.6119 1.3491 0.9813 3.2654 2.3988 1.6462 0.6662 1.2814 0.7983 0.6634 2.5311 2.0124 0.9014 1.1824 1.3462 0.9808 3.6407 3.3216 1.5029 4.3776 0.9756 1.6182 2.5786 2.8295 1.0879 2.0639 1.5033 1.8790 1.2266 1.4174 1.7887 2.0270 2.9507 1.1883 1.1910 2.1356 3.1649 1.1347 1.8343 1.1143 1.9513 1.4000 1.5825 5.2790 1.4295 3.0526 1.7778 4.9216 9.1862 1.6939 2.3057 3.0156 2.0467 1.9907 4.2510 2.0986 2.4672 6.3505 2.3855 1.6643 2.5277 3.3217 1.7330 1.6305 2.1619 1.7111 1.7402 1.6506 1.8573 1.9272 3.7874 3.6735 16.8604 18.9009 8.2659 16.2235 10.6109 6.8037 10.4323 29.0199 23.7703 6.3989 6.4475 6.4385 6.2820 6.5002 6.3040 6.7347 6.7912 6.8742 6.9119 6.9105 6.6691 6.9327 7.0816 7.1872 7.2910 7.2555 7.3238 7.3806 7.4399 7.4814 7.9200 9.5753
0.4196 0.0704 0.6525 1.4608 0.0253 1.2722 6.9394 0.2897 1.6680 0.3961 2.3050 4.1769 1.9769 0.5278 0.4226 1.2345 2.7676 6.8862 2.7732 0.9562 7.8171 0.0624 5.3189 0.2407 2.3352 7.0695 5.1682 4.1282 0.6007 4.3921 3.0338 4.4735 0.0150 95.1965 0.0032 3.3393 0.0691 3.2358 1.0923 2.2491 6.3554 1.1154 13.5315 0.5321 1.5296 0.7934 0.9970 5.7896 18.5213 3.8721 0.2153 24.0678 2.2091 1.0873 49.3139 15.7119 50.6361 24.5776 23.2537 3.3699 10.6852 48.4762 0.6829 1.9934 0.0743 10.2189 0.0847 0.2660 9.0030 2.4914 3.7945 24.4854 10.8459 6.3468 8.3573 0.0005 34.2969 3.7633 35.7864 2.6116 5.4215 3.7598 3.0385 1.8831 0.7060 1.4428 7.5887 4.8691 1.3120 9.6772 81.2100 48.2819 4.3463 8.1852 0.2190 295.0624 1.5275 3.0148 64.7082 4.7089 95.5219 39.1891 68.0638 51.7182 0.4115 32.7821 9.0340 8.6916 10.9136 138.8757 10.7701 68.0944 66.9819 0.5295 24.9451 92.9462 7.4074 7.5272 4.2905 21.3705 2.6159 2.0414 8.6238 5.3129 23.9552 59.0323 2.7796 361.8918 977.3136 553.7951 37.9164 2.5100 190.4929 1.9227 565.3230 198.2063 35.6803 32.0586 26.1130 68.6460 16.6543 29.7149 45.2924 93.4293 73.0713 39.9262 29.4446 14.9100 17.4250 18.1115 0.4830 3.4053 0.0498 3.8208 29.4166 22.0105 9.5026 1.6241 39.5898
1.0203 0.6866 0.8104 1.7057 5.3963 3.4338 0.0757 3.9349 1.5917 0.8351 0.1011 0.3697 0.2262 0.3715 0.2926 1.5086 0.1637 1.1109 2.4154 0.1571 1.4628 1.0373 3.3657 0.3505 3.5868 0.4046 0.2284 3.5556 1.4507 2.4333 3.2616 0.3654 1.1444 1.6266 0.0920 3.0883 0.0365 1.4500 0.6870 2.4478 5.0151 3.2673 3.9041 0.1200 1.3944 13.4463 6.6743 15.4493 6.5950 3.7679 2.0783 1.5901 1.2088 0.4390 1.8834 1.9016 2.5463 1.1213 4.7799 25.4423 2.5846 1.8656 6.5588 1.4663 2.5187 8.7780 10.1403 0.6917 1.1556 6.6144 3.8997 9.4281 29.3991 0.8098 25.2454 0.0463 10.7555 10.6459 19.1562 1.2179 7.8557 5.0571 5.1892 1.6760 0.0795 1.2980 4.3205 32.1161 2.8781 2.5307 4.6564 3.6423 4.0089 1.7584 9.8577 4.6024 6.5759 0.8147 16.4113 3.7557 21.0448 24.0307 7.8439 27.8472 1.1423 7.0644 7.7784 3.0864 15.7033 25.6082 0.3301 14.2133 14.4387 13.0045 7.1369 0.2496 1.5958 24.8924 20.4478 18.3978 17.7020 20.7687 20.8496 19.3696 28.6606 12.0025 79.1554 882.3316 26.8833 65.7294 65.3342 8.4149 5.3183 61.5687 27.4566 23.4189 111.2362 143.1286 69.4674 109.1775 55.8525 167.3870 118.3054 243.9710 105.4134 69.9375 83.5853 50.8291 55.9200 83.6451 26.4829 78.6290 37.9976 117.4250 66.8300 5.9672 305.8110 35.3503 40.7548
0.7500 0.7500 0.7470 0.7500 0.7500 0.7500 0.7498 0.7269 0.7498 0.6168 0.7499 0.7392 0.7270 0.6768 0.5889 0.1884 0.7472 0.7500 0.7270 0.7463 0.6601 0.7495 0.2712 0.6848 0.6316 0.7485 0.7294 0.6282 0.1711 0.2981 0.7485 0.6503 0.7500 0.7500 0.7499 0.7295 0.7467 0.4087 0.5110 0.3461 0.3266 0.3524 0.2941 0.7186 0.5841 0.5332 0.5849 0.1814 0.2254 0.3887 0.7500 0.1425 0.7111 0.7500 0.6870 0.3563 0.5051 0.3220 0.3838 0.2596 0.7049 0.7500 0.1371 0.6565 0.7500 0.0768 0.2668 0.7222 0.7500 0.7497 0.6804 0.0938 0.1666 0.1338 0.1440 0.7376 0.2224 0.5701 0.1497 0.1846 0.4881 0.7386 0.2512 0.7500 0.7500 0.7349 0.7499 0.3504 0.7500 0.6453 0.6430 0.7349 0.4700 0.3283 0.7500 0.6203 0.4641 0.7500 0.5155 0.6859 0.2441 0.4856 0.6811 0.2677 0.7498 0.4422 0.6997 0.6186 0.3436 0.6694 0.2560 0.6782 0.6927 0.5288 0.1708 0.2350 0.7500 0.5867 0.7500 0.6698 0.5744 0.7496 0.7500 0.1479 0.7444 0.3994 0.2462 0.3050 0.2998 0.3015 0.3074 0.7500 0.1067 0.4091 0.4751 0.1857 0.2246 0.1690 0.3862 0.0324 0.3582 0.0246 0.4038 0.2403 0.7420 0.7500 0.7500 0.0238 0.4060 0.6908 0.7500 0.5284 0.7484 0.7500 0.6237 0.7462 0.1107 0.2657 0.1275
0.8571 0.8571 0.8552 0.8571 0.8571 0.8571 0.8570 0.8419 0.8570 0.7630 0.8571 0.8500 0.8419 0.8073 0.7413 0.3170 0.8553 0.8571 0.8419 0.8547 0.7953 0.8568 0.4266 0.8129 0.7742 0.8562 0.8435 0.7716 0.2922 0.4593 0.8562 0.7881 0.8571 0.8571 0.8571 0.8436 0.8550 0.5803 0.6763 0.5142 0.4924 0.5212 0.4546 0.8363 0.7374 0.6955 0.7381 0.3071 0.3678 0.5598 0.8571 0.2495 0.8312 0.8571 0.8145 0.5254 0.6712 0.4872 0.5547 0.4122 0.8269 0.8571 0.2412 0.7926 0.8571 0.1426 0.4212 0.8387 0.8571 0.8569 0.8098 0.1715 0.2857 0.2360 0.2518 0.8490 0.3638 0.7262 0.2605 0.3117 0.6560 0.8497 0.4015 0.8571 0.8571 0.8472 0.8571 0.5190 0.8571 0.7844 0.7827 0.8472 0.6395 0.4943 0.8571 0.7657 0.6339 0.8571 0.6803 0.8137 0.3924 0.6537 0.8103 0.4223 0.8570 0.6132 0.8233 0.7643 0.5115 0.8019 0.4076 0.8082 0.8184 0.6918 0.2918 0.3805 0.8571 0.7395 0.8571 0.8022 0.7297 0.8569 0.8571 0.2577 0.8535 0.5709 0.3952 0.4674 0.4614 0.4633 0.4703 0.8571 0.1929 0.5807 0.6441 0.3132 0.3668 0.2891 0.5572 0.0628 0.5274 0.0481 0.5753 0.3875 0.8519 0.8571 0.8571 0.0466 0.5775 0.8171 0.8571 0.6915 0.8561 0.8571 0.7683 0.8547 0.1994 0.4198 0.2262
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
6 6 6 6 7 7 6 7 6 8 6 16 6 7 6 6 6 6 16 6 6 6 6 6 8 7 6 6 6 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
12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 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
10236.1605 32357.8136 41859.2508
0.99999 0.00521 0.00002 -0.00521 0.99999 -0.00024 -0.00002 0.00024 1.00000
1
0.00846 0.00268 0.00207
0.17631 0.05577 0.04311
15.37 21.43 38.57 52.07 59.01 66.84 78.43 89.97 110.62 133.46 146.91 155.19 158.75 162.39 192.18 202.28 227.09 262.83 271.48 311.94 321.59 340.79 368.40 388.62 403.75 453.10 462.89 472.35 522.84 553.06 563.53 567.36 586.82 661.26 661.68 669.26 691.39 730.40 767.02 774.08 821.50 870.66 877.52 912.30 920.77 941.69 972.22 985.84 1018.39 1028.08 1048.08 1050.29 1087.14 1094.23 1108.28 1135.26 1152.30 1219.78 1259.42 1265.59 1290.84 1294.38 1304.82 1311.31 1365.54 1380.83 1395.07 1440.68 1468.04 1483.76 1506.55 1517.97 1533.26 1541.47 1574.79 1582.67 1606.62 1607.43 1617.82 1625.20 1631.04 1669.40 1673.36 1686.06 1696.90 1745.19 1752.80 1760.43 1806.91 1819.72 1826.20 1830.80 1862.08 1866.55 1873.70 1884.81 1898.80 1920.48 1963.42 1995.88 2006.93 2038.97 2076.38 2104.50 2113.04 2131.79 2154.43 2169.42 2179.05 2182.29 2201.74 2251.23 2261.64 2288.94 2302.20 2327.49 2330.01 2337.34 2341.84 2351.39 2352.09 2357.36 2358.47 2377.80 2377.87 2403.96 2419.33 2431.43 2498.74 2527.46 2573.88 2578.75 2578.96 2601.06 2816.81 2866.50 4592.04 4599.67 4606.75 4608.81 4614.95 4618.68 4648.78 4668.42 4674.93 4683.99 4693.01 4702.41 4719.63 4751.99 4776.79 4830.43 4842.11 4857.57 4869.33 4881.98 4890.35 5031.57 5585.43
0.465712
0.493618
0.494562
0.402133
-2100.913287
-2100.885382
-2100.884438
-2100.976867
3.100084D-04
MUNgauss
RevisionA2.1
retrievium
31-Mar-2021
DUDE Cc1cc(n(n1)C)NC(=O)CSc2nc3c(c4c(s3)CCCC4)c(=O)n2c5ccccc5 C10521494
RHF
6-31G(d)
(6D,10F)
C1
465.129319
|X|Y|Z|
74.133067 132.316912 19.561921
57.678365
28
|36.858105|
|12.715329|36.858105|
|7.291215|13.443182|36.858105|
|5.216312|8.716218|13.963046|36.858105|
|5.364859|9.021273|8.702535|14.180099|53.358707|
|7.818078|14.667226|8.473783|8.581426|19.225074|53.358707|
|3.946851|5.477958|5.289668|7.577863|18.004321|10.744599|36.858105|
|3.800716|5.336909|7.547520|13.674725|10.962271|7.353249|6.476088|53.358707|
|3.332749|4.315854|6.138662|7.778835|7.108683|5.553977|4.424440|18.981875|36.858105|
|3.498019|4.372629|6.474484|6.714649|6.217537|5.259796|3.731780|11.476748|15.980839|73.516695|
|2.646998|3.260287|4.150978|5.085292|5.461392|4.375397|3.784195|10.794091|12.542488|14.156655|36.858105|
|2.304226|2.695504|3.347039|3.685941|4.095592|3.509635|2.808052|6.523719|7.005169|11.833473|10.519055|388.023441|
|1.944159|2.240351|2.649967|2.954033|3.481169|3.002102|2.504859|5.071239|4.654812|7.481666|7.026775|76.500660|36.858105|
|1.918097|2.229543|2.597898|2.980172|3.596670|3.056223|2.673467|5.183807|4.460387|6.782392|6.917416|51.145420|14.897364|53.358707|
|1.694100|1.936753|2.200381|2.485066|3.087731|2.672569|2.331548|4.133555|3.390580|5.330530|4.646714|34.748872|8.512540|19.050795|36.858105|
|1.545822|1.738915|1.960819|2.161603|2.693114|2.376958|2.010094|3.492341|2.876164|4.700097|3.715811|30.155226|6.996782|10.691271|14.025374|36.858105|
|1.402513|1.564080|1.733594|1.902969|2.417385|2.153890|1.826306|3.008831|2.403423|3.946321|2.971429|22.875332|4.588644|7.088733|8.123905|13.147523|36.858105|
|1.411360|1.581258|1.739149|1.931698|2.487288|2.204058|1.913144|3.055590|2.382863|3.847998|2.936978|21.264013|4.087283|6.789302|7.679662|8.244472|14.181130|36.858105|
|1.602667|1.828676|2.029470|2.312962|2.971430|2.574554|2.319283|3.767243|2.912899|4.540097|3.751410|25.303430|4.937459|9.573189|11.022771|7.432333|7.369889|10.865365|388.023441|
|1.292772|1.436207|1.556964|1.718583|2.247347|2.012227|1.742048|2.663975|2.037147|3.316035|2.423003|17.243783|3.092255|4.922399|4.813412|5.057028|7.515852|12.658462|47.524350|36.858105|
|1.193800|1.313361|1.420021|1.546239|2.017322|1.826430|1.546158|2.368508|1.823737|3.019028|2.132424|15.609288|2.751732|4.162078|3.908868|4.450283|6.682844|7.660972|32.714674|12.425173|36.858105|
|1.186993|1.301821|1.415000|1.529247|1.977052|1.795465|1.497593|2.342978|1.829737|3.060403|2.141478|16.178577|2.883401|4.219406|3.956746|4.895717|7.596565|6.763241|29.727108|7.542701|12.451121|36.858105|
|1.273951|1.403289|1.542876|1.667915|2.128113|1.922833|1.597294|2.585267|2.057821|3.448023|2.455587|19.203864|3.590611|5.153656|5.030351|7.231790|12.617931|7.610028|33.496013|6.281633|7.516882|12.433006|36.858105|
|1.558416|1.740984|1.980593|2.143694|2.630586|2.343014|1.921416|3.438701|2.917632|4.921858|3.704173|33.650611|7.805159|9.095731|7.914771|13.165446|7.300819|5.134335|34.422106|3.730524|3.540308|4.050572|5.886439|36.858105|
|1.443602|1.592958|1.795995|1.914796|2.364758|2.134554|1.720267|3.005675|2.523233|4.348490|3.060354|27.462533|5.417273|6.412752|5.387965|8.058193|6.206888|4.374613|27.494745|3.409191|3.435163|4.124629|6.111877|15.930988|73.516695|
|1.742874|1.964991|2.284113|2.472832|2.960582|2.616030|2.124880|4.049147|3.601220|6.120117|4.749508|50.685503|13.900478|11.069491|7.198240|7.972872|5.023866|4.085012|30.985408|3.099759|2.876348|3.144958|4.120187|13.455231|14.940549|53.358707|
|1.732305|1.926098|2.244523|2.360599|2.804364|2.520615|1.972990|3.764216|3.387607|6.093413|4.120753|46.472026|7.775012|7.111016|4.659003|5.131141|3.791094|3.163941|23.298183|2.548562|2.439823|2.688127|3.403460|7.834946|12.661141|17.974342|36.858105|
|1.705741|1.879665|2.181438|2.262473|2.693157|2.444844|1.883018|3.544634|3.160008|5.806178|3.677016|38.965268|5.776527|5.810918|3.871251|4.208785|3.302867|2.809634|20.504883|2.322745|2.261846|2.452916|3.054227|5.842392|10.235353|10.616417|13.772884|36.858105|
|1.658106|1.798039|2.072528|2.100069|2.506977|2.313533|1.735200|3.203109|2.819008|5.347238|3.101218|30.915186|4.193210|4.499426|3.037413|3.265827|2.708143|2.350664|16.994012|2.003408|1.974143|2.142403|2.586945|4.241584|7.838484|6.989988|7.968892|13.762953|36.858105|
|1.636071|1.761384|2.024357|2.031407|2.427692|2.255724|1.673470|3.066313|2.686078|5.157161|2.899833|28.408557|3.771852|4.107637|2.782103|2.982948|2.510627|2.191899|15.801723|1.886069|1.857713|2.035658|2.422105|3.814417|7.132426|6.171996|6.905821|7.941283|13.749375|36.858105|
|1.658278|1.798187|2.072773|2.100188|2.506995|2.313603|1.735140|3.203249|2.819325|5.348536|3.101357|30.920391|4.193274|4.499093|3.037216|3.266077|2.708718|2.350131|16.989661|2.002709|1.954304|2.166299|2.588351|4.240296|7.830005|6.990194|7.968699|6.868424|7.932864|13.749076|36.858105|
|1.705920|1.879824|2.181710|2.262607|2.693162|2.444913|1.882930|3.544799|3.160428|5.807793|3.677216|38.975283|5.776653|5.810164|3.870832|4.209325|3.303918|2.808722|20.497172|2.321653|2.232101|2.489040|3.056557|5.839059|10.216596|10.617161|13.772290|7.919292|6.868601|7.941421|13.763258|36.858105|
|17.551211|8.896100|6.464439|4.658185|6.242469|8.227039|3.491415|4.820967|3.205398|6.103296|2.561814|16.166648|1.912293|2.548775|1.656483|1.520049|1.378301|1.381021|11.086487|1.264678|1.173760|1.167767|1.256440|1.541266|2.547576|2.348543|1.728208|1.722427|1.684968|1.654232|1.658111|1.693713|0.500000|
|17.602250|8.956958|5.491689|4.447121|6.739646|10.212110|3.874709|4.568067|2.915523|5.303136|2.390252|14.788682|1.792812|2.431062|1.594290|1.456477|1.332763|1.348521|10.862096|1.244374|1.149150|1.138070|1.213610|1.458290|2.407131|2.196783|1.595012|1.569399|1.523229|1.501888|1.523346|1.569520|0.300530|0.500000|
|17.551227|8.896047|6.464594|4.658198|6.242271|8.226674|3.491412|4.821035|3.205404|6.103298|2.561822|16.166284|1.912295|2.548812|1.656535|1.520119|1.378420|1.381029|11.086414|1.264639|1.170756|1.170611|1.256607|1.541235|2.547369|2.348524|1.728131|1.693408|1.657770|1.654071|1.685036|1.722545|0.302083|0.300528|0.500000|
|6.315847|8.484762|17.872587|8.722951|8.041501|7.915189|4.137414|8.757991|6.216728|13.561684|4.160527|25.281514|2.725096|3.542437|2.196180|1.979068|1.737556|1.722623|14.138707|1.535466|1.410271|1.416322|1.554338|2.032866|3.292804|3.228783|2.379997|2.328735|2.239462|2.199175|2.239888|2.329201|0.169887|0.131382|0.169895|0.500000|
|3.486345|4.650002|4.697444|6.610194|12.363361|8.275499|17.547453|8.654611|4.446179|6.539584|3.949598|20.560541|2.616423|3.853267|2.468518|2.109274|1.916678|2.020020|17.611729|1.835503|1.614582|1.565608|1.665994|1.999134|3.166139|3.000949|2.026721|1.905104|1.746530|1.695067|1.778535|1.946924|0.085501|0.094552|0.089190|0.106122|0.500000|
|3.946486|5.163223|4.553423|5.725502|12.739958|10.673686|17.676489|6.531254|3.570380|5.586217|3.117411|17.247327|2.194984|3.172446|2.074209|1.813632|1.668572|1.749952|14.830033|1.614429|1.441924|1.393992|1.474566|1.735618|2.789747|2.582480|1.775213|1.703884|1.584089|1.533123|1.584013|1.703780|0.096050|0.113163|0.096046|0.101007|0.300955|0.500000|
|3.485859|4.649351|4.697215|6.610573|12.363378|8.273905|17.547419|8.656548|4.447047|6.540369|3.950521|20.564682|2.616877|3.853925|2.468797|2.109409|1.916628|2.020303|17.615368|1.835876|1.622775|1.558930|1.665806|1.999479|3.166926|3.001423|2.027090|1.947397|1.778945|1.695383|1.746777|1.905344|0.089178|0.094536|0.085493|0.106119|0.298802|0.300961|0.500000|
|3.355566|4.549511|5.680680|9.297546|10.256423|6.740325|7.414793|26.074454|9.392280|10.869069|7.721477|31.954616|3.765296|5.515911|3.245416|2.679088|2.323640|2.402856|21.649247|2.094687|1.836463|1.797795|1.972724|2.569202|3.958978|4.044870|2.686863|2.509766|2.241131|2.135939|2.241070|2.509662|0.086676|0.085145|0.086675|0.135156|0.215357|0.145105|0.215472|0.500000|
|2.528935|3.102960|3.825883|4.744890|5.338731|4.258562|3.844822|9.693748|8.873878|10.960460|17.618745|56.333948|6.648849|9.887672|4.932226|3.831130|3.090123|3.108096|29.059667|2.556811|2.211984|2.220963|2.522707|3.688849|5.389151|6.202830|3.844402|3.317844|2.821744|2.700294|2.961017|3.551393|0.066892|0.064206|0.068587|0.104105|0.117167|0.087960|0.109217|0.212453|0.500000|
|2.528948|3.103037|3.825869|4.745226|5.339417|4.258878|3.845442|9.694740|8.873536|10.958944|17.618870|56.334493|6.648148|9.886321|4.931192|3.830032|3.088864|3.108201|29.064800|2.557293|2.232440|2.201853|2.521376|3.689072|5.390789|6.202527|3.844712|3.551797|2.961396|2.700650|2.822080|3.318135|0.068586|0.064207|0.066892|0.104099|0.109210|0.087975|0.117215|0.212535|0.303525|0.500000|
|1.275589|1.415496|1.528219|1.686900|2.217123|1.988528|1.725106|2.602760|1.976442|3.216921|2.330721|16.424340|2.890292|4.580212|4.324582|4.427511|6.058180|8.924403|42.257616|17.508022|8.809216|6.577173|5.281675|3.380662|5.525449|3.910269|2.392179|2.159623|1.883964|1.799034|1.928424|2.227474|0.034512|0.034185|0.034766|0.041762|0.050898|0.044552|0.050107|0.056944|0.069352|0.067406|0.500000|
|1.297065|1.442844|1.556135|1.724950|2.274118|2.034086|1.779130|2.665718|2.013409|3.260453|2.377498|16.542307|2.901442|4.658109|4.380977|4.339570|5.750550|8.896370|45.350583|17.539031|8.805800|5.508597|4.850690|3.299963|5.339260|3.869080|2.360752|2.187534|1.895446|1.774201|1.864296|2.139957|0.035267|0.034796|0.035076|0.042389|0.051878|0.045923|0.052514|0.058634|0.069286|0.070785|0.303706|0.500000|
|1.130017|1.237599|1.328584|1.442057|1.894842|1.724958|1.456454|2.188218|1.670253|2.773536|1.924342|13.951107|2.393502|3.590463|3.246253|3.575637|4.894157|5.575137|27.210203|8.842019|17.547023|8.802386|5.480094|2.962166|5.165503|3.376396|2.149751|2.006491|1.778990|1.687836|1.771929|1.996362|0.030837|0.030330|0.030804|0.036573|0.042244|0.037977|0.042335|0.047111|0.055547|0.055742|0.219647|0.206855|0.500000|
|1.190130|1.307943|1.414408|1.537261|2.003701|1.816392|1.532354|2.351694|1.813316|3.008904|2.114988|15.538520|2.726533|4.090332|3.791220|4.315795|6.166434|6.693679|30.860567|8.851529|17.521664|8.855798|6.917384|3.504094|6.083359|3.892811|2.440607|2.309026|2.011022|1.867278|1.936517|2.198009|0.032638|0.031811|0.032325|0.039065|0.044112|0.039709|0.044930|0.050536|0.060081|0.062152|0.174099|0.219939|0.302978|0.500000|
|1.183529|1.297686|1.408345|1.522459|1.971971|1.791707|1.495752|2.328951|1.813345|3.031160|2.115707|15.885973|2.806034|4.114395|3.807122|4.571001|6.618917|6.208148|28.883133|6.949173|8.869089|17.511203|8.846214|3.816911|6.840455|4.122996|2.601421|2.335189|2.056391|1.985885|2.144013|2.466209|0.032220|0.031548|0.032525|0.039112|0.043716|0.038713|0.042980|0.049681|0.061752|0.059746|0.196617|0.140151|0.211136|0.173844|0.500000|
|1.119779|1.220370|1.321470|1.417462|1.835253|1.678313|1.384470|2.152359|1.679374|2.834139|1.937412|14.723783|2.558540|3.660413|3.298526|4.014144|5.549637|4.939260|24.176114|5.493380|8.817351|17.547401|8.844901|3.551356|6.687564|3.833118|2.485455|2.309640|2.051185|1.954117|2.059187|2.321109|0.030683|0.029858|0.030710|0.036837|0.040011|0.035968|0.039956|0.045601|0.055343|0.055189|0.138039|0.123284|0.214721|0.210824|0.303331|0.500000|
|1.253686|1.376663|1.513023|1.627721|2.074319|1.880820|1.550546|2.512479|2.004457|3.380901|2.373167|18.733266|3.445871|4.836533|4.541436|6.329448|8.948625|6.107805|29.655556|5.259672|6.531497|8.799839|17.523172|5.634159|10.935863|5.456588|3.398059|3.169457|2.683534|2.462570|2.568086|2.983623|0.034519|0.033159|0.034275|0.042460|0.044549|0.039826|0.045101|0.052993|0.066475|0.068303|0.120702|0.122125|0.137317|0.194455|0.174020|0.219665|0.500000|
|1.267452|1.391557|1.533679|1.646749|2.090542|1.895800|1.556629|2.545114|2.042864|3.457379|2.423306|19.408487|3.596692|4.963209|4.633082|6.693734|8.921175|5.806118|29.108993|4.859302|5.499514|8.798420|17.599326|6.249899|12.716423|5.844794|3.644534|3.198057|2.733032|2.606227|2.834698|3.364753|0.034712|0.033462|0.034901|0.043165|0.045163|0.039928|0.044756|0.053495|0.069271|0.067834|0.122838|0.108246|0.123103|0.139751|0.219584|0.206413|0.305730|0.500000|
|1.696272|1.875282|2.167489|2.266955|2.713976|2.455176|1.910927|3.562889|3.138066|5.658754|3.685941|36.952726|5.702516|5.980965|4.028263|4.341751|3.423413|2.929890|21.447690|2.415825|2.353598|2.509145|3.133837|5.751372|9.782583|9.790118|8.938236|17.731699|8.891563|5.640724|4.950833|5.645285|0.047751|0.043492|0.046363|0.063702|0.053363|0.048013|0.055543|0.070699|0.091068|0.103100|0.061500|0.063855|0.057682|0.067825|0.065310|0.065563|0.092418|0.088562|0.500000|
|1.615795|1.738136|1.987773|1.998538|2.400604|2.232743|1.659843|3.007346|2.606130|4.959329|2.805862|26.516734|3.565124|3.977992|2.712851|2.892081|2.461808|2.165265|15.605623|1.872865|1.858500|1.995902|2.375899|3.601294|6.672813|5.670738|5.662385|8.933611|17.727627|8.908066|5.642596|4.950519|0.045969|0.041307|0.044722|0.059670|0.046037|0.042317|0.047421|0.058412|0.070569|0.075766|0.048792|0.049661|0.046790|0.053053|0.052904|0.053546|0.069350|0.068837|0.214529|0.500000|
|1.580183|1.680548|1.913991|1.896415|2.280434|2.142649|1.566834|2.813017|2.425933|4.697424|2.551531|23.801623|3.122403|3.518526|2.404602|2.558587|2.209957|1.954735|14.041056|1.709791|1.693593|1.847849|2.158356|3.153729|5.924292|4.914457|4.969296|5.648917|8.919206|17.720895|8.919204|5.649003|0.044564|0.040344|0.044559|0.057950|0.043919|0.040145|0.043927|0.054281|0.066304|0.066313|0.045502|0.044887|0.043123|0.047321|0.050197|0.049706|0.061078|0.064291|0.124034|0.214859|0.500000|
|1.616087|1.738384|1.988170|1.998730|2.400642|2.232865|1.659755|3.007568|2.606590|4.961208|2.806057|26.522702|3.565190|3.977577|2.712592|2.892372|2.462560|2.164515|15.599588|1.871842|1.829339|2.030524|2.377817|3.599866|6.663452|5.670906|5.662236|4.950422|5.642612|8.907993|17.727576|8.933514|0.044735|0.041313|0.045975|0.059689|0.047409|0.042314|0.046042|0.058410|0.075757|0.070577|0.050605|0.048390|0.046495|0.050004|0.056460|0.053874|0.064913|0.072676|0.107501|0.124056|0.214861|0.500000|
|1.696619|1.875605|2.168020|2.267257|2.714054|2.455356|1.910809|3.563300|3.138914|5.661616|3.686456|36.969972|5.702999|5.979716|4.027507|4.342826|3.425478|2.928073|21.432392|2.413658|2.295367|2.578818|3.138259|5.745741|9.753432|9.791438|8.938123|5.645320|4.950911|5.640741|8.891611|17.731514|0.046376|0.043499|0.047761|0.063726|0.055529|0.048008|0.053368|0.070696|0.103095|0.091076|0.065245|0.061224|0.057134|0.061791|0.072362|0.066167|0.082650|0.097198|0.124394|0.107503|0.124034|0.214523|0.500000|
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