Version2.1
2021-01-09T21:26:24Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
24-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCOc1cc(ccc1O)[C@@H]2c3c(noc3NC4=C2C(=O)C[C@H](C4)c5ccc(cc5)C)C C28051975
RHF
6-31G(d)
(6D,7F)
CCOc1cc(ccc1O)[C@@H]2c3c(noc3NC4=C2C(=O)C[C@H](C4)c5ccc(cc5)C)C
C01[X(C26H26N2O4)]
168
C1
532
CCOc1cc(ccc1O)[C@H]1C2=C(C[C@@H](CC2=O)c2ccc(cc2)C)Nc2c1c(C)no2
CCOc1cc(ccc1O)[C@H]1C2=C(C[C@@H](CC2=O)c2ccc(cc2)C)Nc2c1c(C)no2
CCOc1cc(ccc1O)[C@H]2C3=C(C[C@@H](CC3=O)c4ccc(C)cc4)Nc5onc(C)c25
InChIKey=WKJATXFHLWKZEH-MHECFPHRSA-N
InChI=1S/C26H26N2O4/c1-4-31-22-13-17(9-10-20(22)29)24-23-15(3)28-32-26(23)27-19-11-18(12-21(30)25(19)24)16-7-5-14(2)6-8-16/h5-10,13,18,24,27,29H,4,11-12H2,1-3H3/t18-,24+/m0/s1
InChI=1/C26H26N2O4/c1-4-31-22-13-17(9-10-20(22)29)24-23-15(3)28-32-26(23)27-19-11-18(12-21(30)25(19)24)16-7-5-14(2)6-8-16/h5-10,13,18,24,27,29H,4,11-12H2,1-3H3/t18-,24+/m0/s1
CCOc1cc(ccc1O)[C@@H]2c3c(noc3NC4=C2C(=O)C[C@H](C4)c5ccc(cc5)C)C
C01[X(C26H26N2O4)]
168
C01
532
CCOc1cc(ccc1O)[C@H]1C2=C(C[C@@H](CC2=O)c2ccc(cc2)C)Nc2c1c(C)no2
CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]1C2=C(NC3=[C]1[C](=NO3)C)C[C@@H](CC2=O)[C]1[CH][CH][C]([CH][CH]1)C
CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]2C3=C(C[C@@H](CC3=O)[C]4[CH][CH][C](C)[CH][CH]4)Nc5onc(C)c25
InChIKey=WKJATXFHLWKZEH-MHECFPHRSA-N
InChI=1S/C26H26N2O4/c1-4-31-22-13-17(9-10-20(22)29)24-23-15(3)28-32-26(23)27-19-11-18(12-21(30)25(19)24)16-7-5-14(2)6-8-16/h5-10,13,18,24,27,29H,4,11-12H2,1-3H3/t18-,24+/m0/s1
InChI=1/C26H26N2O4/c1-4-31-22-13-17(9-10-20(22)29)24-23-15(3)28-32-26(23)27-19-11-18(12-21(30)25(19)24)16-7-5-14(2)6-8-16/h5-10,13,18,24,27,29H,4,11-12H2,1-3H3/t18-,24+/m0/s1
3098.1219987764
-1408.023874
1-A
18439.0832
114
418
532
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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|
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10.63113
-4.8493 -1.7295 -1.3539
5.3236
|XX|YY|ZZ|XY|XZ|YZ|
-164.7266 -202.2046 -186.9685 -12.0641 -15.7386 -0.0086
|XX|YY|ZZ|XY|XZ|YZ|
19.9066 -17.5714 -2.3352 -12.0641 -15.7386 -0.0086
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-85.0684 -165.0570 -8.0006 -10.4586 -53.7283 -67.2167 -12.7910 9.5054 -9.4741 30.0984
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-16265.0461 -6464.6913 -1587.3707 42.4286 -237.6503 -610.5809 7.9760 -68.9403 41.1840 -3734.7350 -3140.8266 -1224.1691 -19.1340 -130.9812 8.9865
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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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14.2827 22.4601 24.4162 30.0548 40.7366 52.1867 53.5043 55.9503 86.0664 103.2820 108.5767 109.5571 117.5255 144.9591 155.3311 159.1996 177.6884 200.1572 230.5200 233.7376 252.5865 269.1452 282.1674 293.4677 325.8608 345.2172 355.5591 361.1954 376.2309 380.9708 386.1697 407.2834 418.4933 427.3801 440.0642 458.9301 490.4809 512.4503 519.0298 535.5419 563.6670 568.0423 589.9037 613.6040 628.6617 651.4046 662.0170 676.9812 691.2049 704.1783 712.5281 722.6266 734.8293 786.1843 800.3880 806.4238 815.2195 849.7559 868.6464 881.9851 890.2497 901.1750 904.8943 928.4716 934.0748 953.0061 953.4371 967.1982 983.6233 1000.2243 1003.6752 1017.6105 1052.7485 1067.3077 1079.7826 1087.8826 1098.9427 1112.6768 1117.4723 1135.5289 1144.0582 1162.4354 1171.8266 1174.5309 1175.1569 1200.2444 1209.3529 1216.5800 1228.0026 1239.5488 1259.9660 1271.4925 1285.8825 1287.6520 1299.4841 1303.1566 1314.9922 1324.9210 1340.0349 1343.7036 1351.6573 1384.9024 1396.5841 1402.1442 1420.8637 1429.3787 1432.9167 1436.6990 1457.3502 1471.2045 1478.9190 1501.4880 1504.3353 1518.1671 1547.3938 1547.9777 1557.6743 1568.0290 1586.6833 1587.7614 1595.1464 1607.7479 1614.0809 1623.3280 1624.0283 1628.9400 1629.9029 1631.7318 1641.1202 1645.7579 1681.2076 1689.6318 1695.0423 1701.0819 1734.0692 1772.2454 1806.2250 1817.6201 1822.4165 1826.3102 1883.4686 1961.8149 3201.6841 3203.9125 3206.2946 3210.8667 3214.1237 3217.1624 3219.4260 3232.7752 3244.0255 3254.7360 3256.1814 3280.0046 3281.8966 3282.0987 3292.5856 3293.7607 3316.8953 3345.9985 3348.7817 3366.4662 3369.8865 3371.4289 3391.4689 3419.8507 3881.8119 4087.3767
4.3046 4.3257 1.2464 2.7588 4.2648 5.6172 4.2726 4.1772 5.1064 1.9650 3.6116 4.8744 2.8105 1.2023 4.0139 5.0433 4.3013 4.0574 4.7287 4.6800 3.7117 2.7956 1.5660 3.6595 5.3668 4.9793 4.9750 4.3386 3.0850 1.6863 2.0874 4.6290 4.8227 1.1978 3.9358 2.9382 5.1360 3.1817 3.1753 3.5469 5.1154 3.5027 4.0750 4.2422 4.0228 4.9118 4.6792 5.6812 4.4930 6.6867 5.7314 4.5158 4.6286 4.8544 5.1602 3.3352 5.0051 4.8307 4.5931 5.3472 3.9215 1.1975 4.1484 1.6813 1.8696 1.2546 2.2848 1.6035 2.4531 2.3709 1.7199 8.3431 3.1678 1.3433 1.3573 1.6689 1.3601 2.9189 3.0299 1.7030 4.0754 2.9924 1.5575 1.6502 2.6805 2.0284 3.0825 2.5722 3.4565 2.5752 1.9590 1.2978 2.8626 1.9765 1.5186 2.9428 1.1473 3.0394 1.7758 2.1664 2.3117 1.5392 2.5920 2.1978 1.3753 1.9688 1.1550 2.9393 1.5736 1.6292 1.5842 1.9584 1.6338 1.5098 1.5236 1.3639 1.8243 1.2566 1.8908 1.4111 2.4307 2.7488 1.1060 1.0965 1.1261 1.1085 1.0412 1.0450 1.1030 1.0583 1.1452 3.5409 2.4632 2.9303 8.4320 5.3864 5.9559 5.9940 5.5205 5.5399 9.3959 12.0359 1.0795 1.0379 1.0611 1.0478 1.0759 1.0463 1.0381 1.0849 1.1029 1.1082 1.1025 1.1014 1.1021 1.1027 1.1057 1.0965 1.1035 1.0883 1.0889 1.0952 1.0956 1.0891 1.0954 1.0913 1.0792 1.0656
0.0005 0.0013 0.0004 0.0015 0.0042 0.0090 0.0072 0.0077 0.0223 0.0124 0.0251 0.0345 0.0229 0.0149 0.0571 0.0753 0.0800 0.0958 0.1481 0.1506 0.1395 0.1193 0.0735 0.1857 0.3358 0.3496 0.3706 0.3335 0.2573 0.1442 0.1834 0.4524 0.4976 0.1289 0.4491 0.3646 0.7280 0.4923 0.5040 0.5994 0.9576 0.6659 0.8355 0.9411 0.9367 1.2280 1.2083 1.5341 1.2647 1.9536 1.7144 1.3894 1.4726 1.7678 1.9477 1.2779 1.9598 2.0552 2.0419 2.4508 1.8312 0.5730 2.0014 0.8540 0.9611 0.6714 1.2237 0.8838 1.3984 1.3975 1.0208 5.0903 2.0685 0.9016 0.9324 1.1637 0.9678 2.1291 2.2292 1.2938 3.1428 2.3824 1.2601 1.3413 2.1810 1.7217 2.6562 2.2430 3.0711 2.3312 1.8324 1.2362 2.7888 1.9308 1.5109 2.9445 1.1689 3.1435 1.8788 2.3046 2.4883 1.7394 2.9787 2.5458 1.6359 2.3700 1.3973 3.5745 1.9691 2.0776 2.0415 2.6014 2.1784 2.0502 2.1494 1.9256 2.6080 1.8203 2.8046 2.0960 3.6440 4.1863 1.6976 1.7024 1.7499 1.7331 1.6297 1.6393 1.7504 1.6889 1.9071 5.9559 4.1698 4.9958 14.9388 9.9678 11.4484 11.6673 10.8024 10.8868 19.6384 27.2927 6.5198 6.2770 6.4271 6.3649 6.5487 6.3806 6.3396 6.6805 6.8383 6.9168 6.8869 6.9816 6.9942 6.9986 7.0624 7.0090 7.1530 7.1787 7.1945 7.3126 7.3304 7.2938 7.4235 7.5201 9.5816 10.4894
0.6524 0.3868 0.1461 0.2150 0.4661 0.1057 0.8335 0.0229 0.4220 1.6393 5.4746 1.8050 1.1302 0.1386 0.6185 0.8645 2.1921 3.2738 3.1641 1.8559 1.4739 0.4765 1.5716 2.8292 3.9561 6.5899 1.7284 0.8629 9.7969 70.5007 45.8157 2.3667 10.4596 100.0349 20.1082 0.0142 3.8085 5.1977 2.6652 4.0313 12.2562 32.3624 3.2498 7.7703 7.3385 4.4364 2.0194 7.5377 23.9233 0.6110 5.5944 2.2803 7.4367 1.1227 4.8588 1.2604 5.8792 33.4187 26.4271 1.8196 15.0061 1.5734 17.8359 22.6881 34.8781 0.0313 0.8183 2.8918 2.2522 2.9683 17.1292 24.3078 22.0999 3.3352 0.6408 0.0725 0.3241 15.8124 18.9900 2.9116 4.2332 60.5602 3.6562 0.4015 10.6420 5.0150 16.0495 14.5280 0.9452 1.7597 24.9732 28.6196 101.9129 6.7041 4.4007 27.6856 2.0560 27.8236 149.5229 11.0885 38.5550 51.9259 166.6348 131.7019 19.2209 127.1600 8.1178 41.0422 10.8053 40.9643 9.2212 35.5363 135.8217 4.1204 14.2892 9.7741 43.7292 0.7874 13.5303 37.4602 61.3083 43.9458 3.5449 5.9639 8.1534 3.2709 3.8640 4.6608 9.7792 2.4588 43.7239 363.2157 33.3219 259.0906 256.0155 0.3601 31.0216 18.5834 58.5870 5.0741 182.2593 353.6560 1.5937 44.9199 27.1551 31.2544 18.2718 22.2891 12.1520 15.6941 27.2188 18.1276 28.8940 13.2272 23.3894 39.1160 55.8036 13.5063 14.6577 24.9277 11.6451 46.1308 6.6257 11.1010 11.4226 3.2499 106.4881 149.2590
2.5144 1.0176 0.9875 3.5973 2.9620 4.0858 1.4118 4.9969 0.5253 0.1872 0.1931 1.6838 0.6227 0.5683 0.5226 0.3038 2.0273 0.5466 1.0290 1.9107 1.4341 1.9558 0.3545 1.1249 0.5548 2.7174 2.9219 1.1100 0.4336 3.5836 4.0640 2.7346 1.8374 1.3947 1.8811 0.0465 2.5587 2.2429 1.5012 3.1864 2.5433 0.2366 2.8282 1.7224 2.6838 1.7454 3.6653 4.6757 0.8252 6.4431 1.5896 0.7231 9.3369 1.4514 2.9128 2.1328 8.2774 14.2211 7.1351 3.1411 4.5719 1.1969 24.2208 2.1323 11.9349 2.6023 15.6577 1.7049 6.8867 2.2370 4.2377 6.5109 7.4980 1.9343 1.5643 2.7511 0.1412 4.8735 1.0451 3.7381 2.9131 7.2323 1.2983 0.2590 2.4305 0.5094 6.8576 3.6192 2.3771 4.9122 2.1743 2.1728 7.1591 1.7586 1.1117 9.0398 6.1248 13.4002 9.3811 3.9010 4.9152 6.2585 2.8255 2.1308 5.9375 10.8000 10.9655 15.2441 8.5195 8.3990 10.5327 8.4568 4.6371 10.2148 4.7216 2.9988 0.7593 21.6656 3.0536 4.5419 20.4751 2.2269 15.4243 20.1444 12.1201 14.3997 22.2157 22.8468 15.2128 19.0518 4.9573 25.1947 1.3462 4.4295 45.6293 5.1747 18.9292 45.9515 54.3757 90.8168 23.3789 30.9230 71.8227 195.3970 81.9841 17.1984 21.9497 164.4982 100.1387 43.9209 44.7032 69.8179 104.1430 47.9791 68.6622 84.0666 34.3240 69.1047 94.7244 43.6797 64.9644 17.1562 226.1946 35.7295 110.9806 39.2700 99.9136 67.2981
0.7481 0.7322 0.7462 0.7480 0.7457 0.7496 0.7438 0.7474 0.6988 0.7401 0.4381 0.5470 0.7394 0.1700 0.6744 0.5406 0.1794 0.5102 0.7396 0.5080 0.6060 0.4212 0.7126 0.4128 0.3504 0.2502 0.6068 0.6587 0.7449 0.7482 0.7067 0.4576 0.5442 0.7282 0.7401 0.6912 0.2564 0.4058 0.1824 0.2586 0.1138 0.6790 0.4303 0.6732 0.4239 0.7294 0.4142 0.6980 0.5534 0.6470 0.5377 0.4503 0.3036 0.3459 0.7497 0.7443 0.3293 0.1273 0.2559 0.1474 0.1428 0.5923 0.0897 0.5737 0.0924 0.7493 0.1904 0.2344 0.4642 0.6696 0.3861 0.4018 0.3638 0.6309 0.7485 0.6061 0.5905 0.0773 0.1422 0.2597 0.3138 0.5501 0.7492 0.6165 0.7343 0.5000 0.5535 0.3097 0.1710 0.3102 0.2724 0.2715 0.1003 0.3705 0.7461 0.1099 0.2832 0.1720 0.2723 0.2789 0.7194 0.7040 0.3586 0.4437 0.7349 0.3115 0.6110 0.5717 0.3628 0.3094 0.2632 0.2484 0.2347 0.5832 0.6249 0.1495 0.6950 0.4479 0.5840 0.7008 0.5184 0.7137 0.7074 0.7256 0.7442 0.7472 0.7475 0.7499 0.7320 0.7159 0.5551 0.4231 0.6085 0.1862 0.5147 0.6974 0.4921 0.6769 0.1654 0.3971 0.1013 0.2941 0.2114 0.0419 0.1372 0.5703 0.1895 0.0162 0.0047 0.1728 0.6800 0.7216 0.7497 0.6840 0.7493 0.7314 0.7477 0.3923 0.6100 0.6583 0.7492 0.1769 0.1578 0.7472 0.1954 0.1999 0.1874 0.2536
0.8559 0.8454 0.8547 0.8558 0.8544 0.8569 0.8531 0.8554 0.8227 0.8507 0.6092 0.7072 0.8502 0.2906 0.8056 0.7018 0.3042 0.6757 0.8503 0.6738 0.7547 0.5927 0.8322 0.5844 0.5189 0.4003 0.7553 0.7943 0.8538 0.8560 0.8281 0.6279 0.7049 0.8427 0.8506 0.8174 0.4082 0.5773 0.3085 0.4110 0.2044 0.8088 0.6017 0.8047 0.5954 0.8436 0.5858 0.8221 0.7125 0.7857 0.6994 0.6210 0.4658 0.5140 0.8570 0.8534 0.4954 0.2258 0.4075 0.2570 0.2499 0.7439 0.1646 0.7291 0.1692 0.8567 0.3198 0.3798 0.6341 0.8021 0.5571 0.5732 0.5335 0.7737 0.8562 0.7547 0.7426 0.1435 0.2489 0.4123 0.4777 0.7098 0.8566 0.7628 0.8468 0.6667 0.7126 0.4729 0.2920 0.4735 0.4281 0.4271 0.1823 0.5407 0.8546 0.1981 0.4414 0.2935 0.4280 0.4361 0.8368 0.8263 0.5279 0.6147 0.8472 0.4750 0.7585 0.7275 0.5325 0.4725 0.4167 0.3979 0.3802 0.7367 0.7691 0.2601 0.8201 0.6187 0.7374 0.8241 0.6828 0.8330 0.8286 0.8410 0.8534 0.8553 0.8555 0.8571 0.8453 0.8344 0.7139 0.5946 0.7566 0.3140 0.6796 0.8217 0.6596 0.8073 0.2838 0.5685 0.1839 0.4545 0.3490 0.0804 0.2412 0.7263 0.3186 0.0319 0.0093 0.2946 0.8096 0.8383 0.8570 0.8124 0.8567 0.8448 0.8556 0.5635 0.7578 0.7940 0.8566 0.3006 0.2726 0.8553 0.3269 0.3332 0.3157 0.4046
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 8 6 6 6 6 6 6 8 6 1 6 6 7 8 6 7 6 6 6 8 6 6 1 6 6 6 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 1
12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 14.00307 15.99491 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 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 1.00783
9783.3905 25049.0043 31084.2493
0.99996 -0.00321 -0.00877 0.00328 0.99997 0.00719 0.00875 -0.00722 0.99994
1
0.00885 0.00346 0.00279
0.18447 0.07205 0.05806
20.55 32.32 35.13 43.24 58.61 75.09 76.98 80.50 123.83 148.60 156.22 157.63 169.09 208.56 223.49 229.05 255.65 287.98 331.67 336.30 363.42 387.24 405.98 422.23 468.84 496.69 511.57 519.68 541.31 548.13 555.61 585.99 602.12 614.90 633.15 660.30 705.69 737.30 746.77 770.53 810.99 817.29 848.74 882.84 904.50 937.23 952.49 974.02 994.49 1013.16 1025.17 1039.70 1057.26 1131.14 1151.58 1160.26 1172.92 1222.61 1249.79 1268.98 1280.87 1296.59 1301.94 1335.86 1343.93 1371.16 1371.78 1391.58 1415.21 1439.10 1444.06 1464.11 1514.67 1535.62 1553.57 1565.22 1581.13 1600.89 1607.79 1633.77 1646.04 1672.49 1686.00 1689.89 1690.79 1726.88 1739.99 1750.39 1766.82 1783.43 1812.81 1829.39 1850.10 1852.64 1869.67 1874.95 1891.98 1906.27 1928.01 1933.29 1944.73 1992.57 2009.37 2017.37 2044.31 2056.56 2061.65 2067.09 2096.80 2116.74 2127.83 2160.31 2164.40 2184.30 2226.35 2227.19 2241.15 2256.04 2282.88 2284.43 2295.06 2313.19 2322.30 2335.61 2336.61 2343.68 2345.07 2347.70 2361.21 2367.88 2418.88 2431.00 2438.79 2447.48 2494.94 2549.87 2598.75 2615.15 2622.05 2627.65 2709.89 2822.61 4606.51 4609.72 4613.14 4619.72 4624.41 4628.78 4632.04 4651.24 4667.43 4682.84 4684.92 4719.20 4721.92 4722.21 4737.30 4738.99 4772.27 4814.15 4818.15 4843.59 4848.52 4850.73 4879.57 4920.40 5585.06 5880.82
0.509025
0.536435
0.537379
0.447421
-1407.514849
-1407.487439
-1407.486495
-1407.576453
3.017206D-04
MUNgauss
RevisionA2.0
retrievium
09-Jan-2021
DUDE CCOc1cc(ccc1O)[C@@H]2c3c(noc3NC4=C2C(=O)C[C@H](C4)c5ccc(cc5)C)C C28051975
RHF
6-31G(d)
(6D,10F)
C1
430.189258
|X|Y|Z|
113.262982 66.391342 34.680900
63.889565
25
|36.858105|
|12.574723|36.858105|
|8.068223|13.526390|73.516695|
|5.214877|7.952306|24.913362|36.858105|
|4.377693|6.642932|13.910747|13.814256|36.858105|
|3.321817|4.471951|9.176395|7.899642|13.654541|36.858105|
|2.979506|3.785508|8.225705|6.897653|7.975177|13.771070|36.858105|
|3.206057|3.983563|9.438623|7.956826|6.891508|7.898188|13.714237|36.858105|
|4.098166|5.255410|14.625152|13.649937|7.923620|6.822126|7.945320|13.838840|36.858105|
|4.080098|4.711031|12.811497|7.991167|5.235851|4.599127|5.247476|8.067556|14.114100|73.516695|
|2.823815|3.641274|6.816311|4.999834|7.517781|12.427456|7.478676|4.977013|4.404449|5.967816|36.858105|
|2.989149|3.905834|6.921085|4.834579|7.420958|8.975298|5.623896|4.208278|4.009172|5.574010|17.571669|0.500000|
|2.395886|2.954436|5.584489|3.932302|5.147958|7.528246|6.328892|4.382546|3.726653|5.273374|12.667648|0.247763|36.858105|
|2.264615|2.735204|5.172080|3.527674|4.336377|5.595373|5.107902|3.903449|3.395746|4.958119|7.004638|0.173730|13.310145|36.858105|
|1.969647|2.316220|4.373918|2.909277|3.408754|4.252333|4.178695|3.343069|2.887179|4.356202|5.099154|0.126853|8.457231|14.800372|53.358707|
|1.886862|2.213913|4.178322|2.789961|3.276544|4.198766|4.210084|3.298766|2.795537|4.217254|5.249651|0.124156|8.638098|8.885393|18.592504|73.516695|
|2.083420|2.494767|4.710397|3.223505|3.949788|5.406989|5.188886|3.794402|3.177169|4.656588|7.639276|0.163479|14.238681|8.875317|11.888832|25.899813|36.858105|
|1.996009|2.367767|4.446420|3.008083|3.618834|4.809100|4.710024|3.547839|2.985123|4.432056|6.470646|0.141016|7.932473|5.464946|7.432463|14.528546|13.973791|53.358707|
|2.173940|2.612213|4.843982|3.287923|4.062311|5.347659|4.881850|3.673214|3.170550|4.652264|7.471917|0.162222|6.872046|4.605630|5.768231|9.535646|8.144066|18.705227|36.858105|
|2.551001|3.178547|5.846868|4.080833|5.471423|7.485303|5.829028|4.213988|3.733447|5.284065|12.401204|0.248774|7.785460|4.927960|5.648157|8.433028|7.021893|10.867122|14.169023|36.858105|
|2.748450|3.426736|6.060345|4.054659|5.283190|5.992407|4.698778|3.764220|3.569098|5.166113|7.429993|0.195306|5.005226|3.682618|4.317986|6.178810|4.553688|6.954658|7.825577|12.884738|36.858105|
|3.203748|4.123750|6.933915|4.517398|6.057862|5.960574|4.425385|3.698613|3.719904|5.383243|6.759702|0.205396|4.490442|3.484922|4.008245|5.483980|3.875971|5.504489|5.413292|8.145272|15.881597|73.516695|
|2.400180|2.852577|5.058012|3.250266|3.858355|4.246459|3.732513|3.168796|2.998984|4.536830|4.827400|0.126106|3.800797|2.963082|3.651162|5.334723|3.755183|6.110893|6.656082|7.419245|12.571573|14.333293|36.858105|
|2.036093|2.370776|4.230911|2.702577|3.164436|3.592969|3.279266|2.769128|2.560553|3.934133|4.287206|0.110797|3.719666|2.927523|3.740789|5.677333|3.956761|6.935371|7.528111|6.521727|7.552428|9.517555|12.440198|36.858105|
|1.996637|2.321884|4.074066|2.575854|3.050897|3.417336|3.041116|2.566383|2.402040|3.697965|4.241128|0.114483|3.736768|2.973511|3.797802|5.713114|3.938195|6.645165|6.808361|6.162612|6.983737|9.407304|8.968562|17.532387|0.500000|
|1.970671|2.306158|4.230161|2.771539|3.253478|3.934483|3.744532|3.052364|2.703123|4.109543|4.807635|0.115683|4.457463|3.395295|4.435455|7.144225|5.182521|10.685274|12.622856|7.543857|6.529538|8.242821|7.627999|12.436054|0.249392|36.858105|
|1.820837|2.064898|3.681925|2.296392|2.584795|2.847226|2.691762|2.367666|2.212184|3.494060|3.210464|0.084203|2.896432|2.394659|3.127831|4.690831|3.100509|5.247670|4.912163|4.328537|4.899358|7.016648|7.471394|12.541892|0.250238|7.521676|36.858105|
|1.665967|1.864268|3.282946|2.014011|2.252107|2.437390|2.293214|2.041094|1.930167|3.084452|2.758263|0.074270|2.547569|2.165070|2.857086|4.235248|2.719436|4.446877|3.912721|3.521631|3.908373|5.941851|5.255096|7.555139|0.207522|5.349240|13.750668|36.858105|
|1.520222|1.674686|2.954239|1.790768|1.962481|2.098036|2.006735|1.822542|1.732915|2.812517|2.311676|0.062335|2.163487|1.880713|2.503384|3.671661|2.302946|3.682534|3.104689|2.832473|3.097019|4.873678|3.970771|5.002617|0.134394|4.020964|7.879961|13.718271|36.858105|
|1.492874|1.634364|2.910588|1.761505|1.901316|2.028924|1.975758|1.818705|1.726383|2.826285|2.181308|0.058163|2.040308|1.780687|2.373411|3.473376|2.169922|3.463023|2.892783|2.646455|2.881133|4.550179|3.696521|4.388205|0.110923|3.718663|6.749631|7.888963|13.756798|36.858105|
|1.602961|1.766737|3.182142|1.944253|2.092618|2.251981|2.218312|2.042077|1.922478|3.135834|2.390173|0.062687|2.210619|1.904481|2.525009|3.717366|2.353822|3.813448|3.245091|2.950825|3.227384|4.995127|4.293402|4.989450|0.116804|4.287171|7.884861|6.927028|8.011446|13.672339|36.858105|
|1.775503|1.992222|3.601631|2.238079|2.452516|2.685169|2.622437|2.362547|2.201246|3.524237|2.890326|0.074767|2.622088|2.199215|2.886507|4.301067|2.800522|4.675413|4.196264|3.749795|4.171664|6.155861|6.061377|7.476879|0.155461|6.009394|13.662270|8.010191|6.918821|7.882501|13.799915|36.858105|
|1.354560|1.463491|2.605387|1.559913|1.661206|1.754742|1.722103|1.608872|1.536906|2.549128|1.861117|0.049895|1.759442|1.563818|2.096035|3.033548|1.861916|2.906993|2.361544|2.189356|2.353076|3.808208|2.878216|3.255287|0.084600|2.891575|4.396315|5.001738|7.532147|12.608785|7.549048|5.013442|36.858105|
|2.429569|2.931522|5.506836|3.664204|4.389066|5.067114|4.527054|3.740907|3.442196|5.094877|5.550860|0.154647|7.242876|12.737977|10.736651|9.459777|5.271053|5.270621|3.532811|3.932700|3.202776|5.684819|2.592870|2.496075|0.070684|2.763112|2.087803|1.911641|1.682404|1.598693|1.699333|1.934776|1.419982|36.858105|
|17.572187|8.858077|12.900458|4.884080|4.008350|3.134146|2.887672|3.168064|4.055424|7.476916|2.653584|0.076464|2.257015|2.114638|2.531509|3.205919|1.992975|2.634556|2.116965|2.458387|2.675195|5.466075|2.390457|2.017546|0.054389|1.946277|1.824580|1.663109|1.527061|1.512591|1.632854|1.801372|1.376526|2.226258|0.500000|
|17.556285|8.879172|10.240834|4.229829|3.828154|2.992021|2.655102|2.777611|3.392715|5.910786|2.645054|0.079085|2.256317|2.137130|2.543611|3.187603|1.973564|2.582773|2.071423|2.420111|2.638727|5.518199|2.323810|1.981300|0.054514|1.893823|1.780739|1.646256|1.504985|1.470112|1.565031|1.724692|1.337272|2.291175|0.300624|0.500000|
|17.571343|8.856986|12.932916|4.836956|3.994065|3.110946|2.853031|3.117313|3.983357|7.313284|2.642428|0.077159|2.299687|2.220250|2.639697|3.266438|2.002458|2.584750|2.033567|2.355414|2.472253|5.007000|2.166815|1.872875|0.051108|1.837385|1.681192|1.544620|1.415376|1.391551|1.490342|1.642531|1.268964|2.423712|0.300695|0.300593|0.500000|
|8.852033|17.551113|16.543568|7.005733|6.700246|4.540603|3.720950|3.768108|4.729827|7.357326|3.822227|0.118330|3.129262|2.952602|3.353210|4.110332|2.591192|3.281146|2.629715|3.214399|3.382951|7.256809|2.762694|2.337720|0.064585|2.287544|2.019222|1.838244|1.644334|1.590239|1.705024|1.922652|1.423403|3.266776|0.173385|0.212837|0.212041|0.500000|
|8.832909|17.562499|16.548794|7.182401|6.791648|4.624690|3.807530|3.868513|4.867005|7.543228|3.861968|0.115999|3.028109|2.720107|3.142672|3.995745|2.573619|3.388333|2.820746|3.496076|3.971351|8.922265|3.280056|2.640361|0.071640|2.510621|2.283810|2.048606|1.827421|1.778922|1.929229|2.193296|1.580699|2.828995|0.211910|0.212013|0.173201|0.301104|0.500000|
|4.656585|7.371444|12.473485|8.940641|17.779401|8.939391|5.676087|4.966764|5.640041|7.508717|7.045174|0.229897|4.793126|4.085764|4.386065|5.486237|3.694189|4.635507|3.883721|5.303988|5.483847|12.434445|3.913849|3.184079|0.087454|3.158955|2.591192|2.289136|1.985398|1.901257|2.067232|2.414487|1.660124|4.223321|0.114304|0.117533|0.114688|0.226035|0.223687|0.500000|
|2.551622|3.127240|6.524129|4.965468|5.653671|8.917457|17.724053|8.952267|5.665622|7.548258|6.918086|0.140716|6.881261|5.460767|6.406778|8.891833|6.230087|7.696866|5.423414|5.850936|4.427971|7.047791|3.659382|3.375373|0.086336|4.076314|2.775074|2.355177|2.059666|2.030814|2.286764|2.710272|1.766204|4.457647|0.069089|0.064268|0.068307|0.086169|0.087919|0.124440|0.500000|
|2.819397|3.336598|7.646798|5.666099|4.962719|5.620476|8.855786|17.729979|9.012507|13.141981|4.055934|0.096457|3.798087|3.489074|4.249786|5.532238|3.463986|4.475247|3.311875|3.605992|3.232272|5.553759|2.841077|2.547154|0.065298|2.837427|2.227943|1.929125|1.742835|1.755834|1.975620|2.258387|1.566022|3.321868|0.078529|0.068500|0.077202|0.087710|0.089863|0.107777|0.214733|0.500000|
|4.938864|5.512170|15.952709|7.994473|5.074640|4.196625|4.450544|6.065905|10.116450|35.678423|3.150511|0.084030|2.756598|2.604590|3.108413|3.911722|2.424113|3.144727|2.445769|2.798668|2.801189|5.312551|2.462634|2.122439|0.055838|2.178147|1.893028|1.683793|1.538910|1.542483|1.700780|1.901471|1.395658|2.719578|0.143695|0.107209|0.140383|0.129062|0.131956|0.118696|0.101310|0.151270|0.500000|
|1.809198|2.108870|3.938967|2.607114|3.044950|3.851338|3.856320|3.060720|2.610610|3.971527|4.852555|0.112974|5.829969|4.573987|6.664336|13.263984|9.328479|26.068983|9.192191|5.827391|4.236400|6.109685|3.988838|4.788338|0.128532|7.432137|3.834202|3.320616|2.777910|2.607850|2.843099|3.428382|2.195541|3.374349|0.048945|0.048028|0.048000|0.059508|0.061392|0.080429|0.126988|0.080774|0.057739|0.500000|
|2.423877|2.837737|4.891094|3.037896|3.534506|3.677361|3.215671|2.824045|2.758558|4.254027|4.071651|0.112067|3.257742|2.634212|3.251594|4.646319|3.167402|4.942880|4.930108|5.548392|8.996015|13.632102|17.606260|8.758253|0.213617|5.515394|6.796176|5.283341|4.068196|3.736930|4.195070|5.556476|2.932328|2.369796|0.067281|0.066186|0.060200|0.076041|0.092091|0.102756|0.086116|0.070627|0.065180|0.091766|0.500000|
|2.420731|2.857290|5.197067|3.359142|3.844420|4.233859|3.914016|3.399949|3.189544|4.851893|4.448136|0.112358|3.558324|2.811722|3.487893|5.089993|3.538939|5.753789|5.952328|6.390426|9.016347|11.689077|17.509927|8.796375|0.174295|6.877747|6.747895|4.660048|3.748422|3.701890|4.554531|6.558019|2.909431|2.473961|0.068073|0.064265|0.060737|0.075269|0.090883|0.104260|0.106602|0.085523|0.072513|0.105084|0.302346|0.500000|
|1.938587|2.251334|4.199944|2.757118|3.143843|3.794416|3.810148|3.170075|2.764042|4.238552|4.298431|0.101978|4.010710|3.136801|4.134695|6.601680|4.633267|9.150550|9.002696|6.204688|5.561373|7.345050|6.688101|8.786952|0.174565|17.524406|6.948693|4.828462|3.870692|3.803025|4.647933|6.651510|2.974413|2.586199|0.053741|0.051360|0.050327|0.061230|0.067761|0.082822|0.117193|0.083480|0.061839|0.181533|0.137904|0.196720|0.500000|
|1.787506|2.064336|3.768874|2.434447|2.819136|3.356689|3.232494|2.682735|2.386684|3.684174|4.099571|0.101349|4.078503|3.239555|4.390241|7.232339|4.968796|10.222199|8.934757|5.723345|4.941072|6.753662|5.543369|8.846658|0.220084|17.537217|6.810046|5.453186|4.144406|3.739457|4.122491|5.389728|2.931490|2.627843|0.048907|0.047982|0.046665|0.057350|0.061714|0.076619|0.098761|0.070323|0.054402|0.233668|0.123524|0.139582|0.303993|0.500000|
|1.663428|1.865677|3.255159|1.992613|2.251757|2.430608|2.251050|1.989969|1.889781|3.009466|2.811622|0.077074|2.612891|2.229263|2.939856|4.339712|2.777694|4.476071|3.903829|3.553231|3.910800|6.030969|4.946103|7.019982|0.231458|5.058789|8.925904|17.697713|8.941784|5.636977|4.978620|5.669172|4.089050|1.970124|0.045751|0.045918|0.042888|0.051627|0.056868|0.064381|0.064018|0.051937|0.045790|0.092756|0.140187|0.116386|0.120288|0.147534|0.500000|
|1.430891|1.565473|2.746104|1.652070|1.805298|1.915665|1.827708|1.667754|1.594598|2.601302|2.112025|0.057564|1.996235|1.759747|2.352414|3.421609|2.116952|3.323271|2.741974|2.528613|2.737554|4.399595|3.359326|4.094379|0.115421|3.404977|5.632456|8.937145|17.703225|8.926824|5.670199|4.974803|6.966852|1.586400|0.039818|0.039554|0.037122|0.042905|0.047229|0.051020|0.051988|0.044358|0.039684|0.069907|0.096756|0.087395|0.090054|0.099097|0.217222|0.500000|
|1.560006|1.705869|3.094938|1.882797|1.995363|2.136285|2.137239|1.999112|1.883538|3.106266|2.220314|0.058022|2.062240|1.793884|2.383404|3.486365|2.187383|3.497119|2.917311|2.681199|2.900317|4.558724|3.717878|4.077084|0.096518|3.699063|5.629658|4.978170|5.673957|8.902324|17.692918|8.962435|7.009656|1.611126|0.044435|0.042160|0.040401|0.045466|0.051478|0.054318|0.061179|0.054290|0.046732|0.072305|0.100683|0.113346|0.114687|0.098316|0.107927|0.124320|0.500000|
|1.875151|2.115778|3.883272|2.439668|2.653483|2.931761|2.919430|2.638823|2.432403|3.880946|3.076656|0.078020|2.760818|2.296123|2.996416|4.466496|2.936655|4.917944|4.451846|4.006575|4.421069|6.445893|6.344766|6.896755|0.139601|6.183026|8.871394|5.666633|4.974923|5.636424|8.988188|17.702359|4.103283|2.015186|0.053147|0.050102|0.048147|0.056214|0.064706|0.071304|0.084011|0.070319|0.057701|0.098357|0.152502|0.218406|0.212816|0.144486|0.124132|0.107878|0.218295|0.500000|
|1.364608|1.464951|2.602553|1.547124|1.634775|1.709115|1.677451|1.582078|1.523437|2.542140|1.791140|0.048183|1.679174|1.496220|1.993886|2.860650|1.757331|2.715237|2.214220|2.089603|2.274161|3.728886|2.773956|3.013524|0.078055|2.658346|3.946687|4.304822|5.904032|8.840608|6.665064|4.580770|17.542275|1.369378|0.038721|0.037472|0.035435|0.039373|0.044039|0.045419|0.047418|0.042789|0.038801|0.056344|0.079769|0.078851|0.076322|0.073351|0.099905|0.152984|0.188199|0.108196|0.500000|
|1.299876|1.402701|2.515761|1.510153|1.600444|1.700072|1.687563|1.581669|1.501587|2.499274|1.794223|0.047767|1.714293|1.531176|2.066972|3.001112|1.828095|2.856943|2.283735|2.095943|2.210812|3.566770|2.659924|3.011652|0.077706|2.784984|3.942949|4.277381|5.839290|8.837702|6.751247|4.605580|17.546327|1.387359|0.036718|0.035509|0.033979|0.037899|0.041827|0.044113|0.048416|0.043092|0.037866|0.060458|0.073753|0.075622|0.081009|0.079200|0.099128|0.150478|0.192952|0.108979|0.302276|0.500000|
|1.295770|1.396213|2.471832|1.474270|1.573705|1.656974|1.616648|1.508343|1.445698|2.399223|1.769081|0.047804|1.682432|1.505881|2.023728|2.917486|1.778338|2.752817|2.217177|2.062428|2.207122|3.602890|2.649631|3.009450|0.080592|2.674458|3.936632|4.734805|7.222965|8.837806|5.567315|4.167454|17.580232|1.372101|0.036434|0.035693|0.033783|0.037918|0.041790|0.043941|0.045999|0.040708|0.036592|0.057934|0.075552|0.072927|0.074829|0.076380|0.113027|0.221151|0.140491|0.096094|0.301867|0.301796|0.500000|
|2.532812|3.073078|5.562270|3.609988|4.426208|4.817863|4.045803|3.391637|3.246120|4.831885|5.507081|0.170232|6.452068|8.939376|8.293021|8.110254|4.705090|4.919830|3.430978|3.921094|3.291628|6.003994|2.632958|2.516463|0.072455|2.711792|2.097176|1.936691|1.698350|1.601076|1.689948|1.922477|1.420917|17.557853|0.063639|0.067276|0.069759|0.097656|0.082758|0.125668|0.107618|0.082841|0.073055|0.087854|0.067764|0.068673|0.069496|0.071576|0.055972|0.044665|0.044288|0.055154|0.038114|0.038341|0.038285|0.500000|
|2.190669|2.569198|4.814127|3.110237|3.551564|3.984984|3.751959|3.241012|2.995408|4.586233|4.267604|0.118269|5.464250|8.956000|10.291288|8.733927|4.491612|4.632305|3.051947|3.272292|2.728169|4.820468|2.280558|2.228987|0.063188|2.465835|1.900892|1.759173|1.564123|1.489517|1.574094|1.771902|1.334009|17.614973|0.056052|0.057694|0.061370|0.078884|0.068513|0.095294|0.105026|0.082642|0.068174|0.085211|0.058364|0.060774|0.064628|0.066272|0.050368|0.041211|0.041615|0.051044|0.035714|0.036342|0.035924|0.300088|0.500000|
|2.688442|3.289633|6.387391|4.351499|5.103962|5.764881|5.254478|4.441914|4.115050|5.977751|5.535875|0.150510|6.456998|8.951051|8.300609|8.120992|4.712067|4.924929|3.391676|3.857624|3.202291|5.764654|2.584679|2.431536|0.067764|2.674928|2.044250|1.855996|1.641309|1.573889|1.685722|1.919181|1.400763|17.573631|0.068117|0.069154|0.075215|0.101981|0.086219|0.130425|0.136849|0.107362|0.087968|0.087146|0.065684|0.069633|0.070775|0.069565|0.052619|0.042832|0.044682|0.056091|0.037719|0.038044|0.037436|0.301866|0.299666|0.500000|
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