Version2.1
2020-12-01T11:26:07Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
23-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccccc1COc2ccc(cc2OC)[C@@H]3C4=C(CC(CC4=O)(C)C)Nc5n3ncn5 C40914428
RHF
6-31G(d)
(6D,7F)
Cc1ccccc1COc2ccc(cc2OC)[C@@H]3C4=C(CC(CC4=O)(C)C)Nc5n3ncn5
C01[X(C26H28N4O3)]
177
C1
551
COc1cc(ccc1OCc1ccccc1C)[C@@H]1C2=C(Nc3n1ncn3)CC(CC2=O)(C)C
COc1cc(ccc1OCc1ccccc1C)[C@@H]1C2=C(Nc3n1ncn3)CC(CC2=O)(C)C
COc1cc(ccc1OCc2ccccc2C)[C@H]3n4ncnc4NC5=C3C(=O)CC(C)(C)C5
InChIKey=MUFIBYWGKSLGNR-XMMPIXPASA-N
InChI=1S/C26H28N4O3/c1-16-7-5-6-8-18(16)14-33-21-10-9-17(11-22(21)32-4)24-23-19(12-26(2,3)13-20(23)31)29-25-27-15-28-30(24)25/h5-11,15,24H,12-14H2,1-4H3,(H,27,28,29)/t24-/m1/s1
InChI=1/C26H28N4O3/c1-16-7-5-6-8-18(16)14-33-21-10-9-17(11-22(21)32-4)24-23-19(12-26(2,3)13-20(23)31)29-25-27-15-28-30(24)25/h5-11,15,24H,12-14H2,1-4H3,(H,27,28,29)/t24-/m1/s1/f/h29H
Cc1ccccc1COc2ccc(cc2OC)[C@@H]3C4=C(CC(CC4=O)(C)C)Nc5n3ncn5
C01[X(C26H28N4O3)]
177
C01
551
COc1cc(ccc1OCc1ccccc1C)[C@@H]1C2=C(Nc3n1ncn3)CC(CC2=O)(C)C
CO[C]1[CH][C]([CH][CH][C]1OC[C]1[CH][CH][CH][CH][C]1C)[C@@H]1C2=C(N[C]3[N]1N=[CH][N]3)CC(CC2=O)(C)C
CO[C]1[CH][C]([CH][CH][C]1OC[C]2[CH][CH][CH][CH][C]2C)[C@H]3N4N=C[N][C]4NC5=C3C(=O)CC(C)(C)C5
InChIKey=MUFIBYWGKSLGNR-XMMPIXPASA-N
InChI=1S/C26H28N4O3/c1-16-7-5-6-8-18(16)14-33-21-10-9-17(11-22(21)32-4)24-23-19(12-26(2,3)13-20(23)31)29-25-27-15-28-30(24)25/h5-11,15,24H,12-14H2,1-4H3,(H,27,28,29)/t24-/m1/s1
InChI=1/C26H28N4O3/c1-16-7-5-6-8-18(16)14-33-21-10-9-17(11-22(21)32-4)24-23-19(12-26(2,3)13-20(23)31)29-25-27-15-28-30(24)25/h5-11,15,24H,12-14H2,1-4H3,(H,27,28,29)/t24-/m1/s1/f/h29H
3276.8235242507
-1443.2492524
1-A
20511.5712
118
433
551
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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10.61426
-3.7384 -1.4094 -4.6933
6.1636
|XX|YY|ZZ|XY|XZ|YZ|
-170.5886 -200.6353 -185.4444 10.5631 10.9897 -6.3283
|XX|YY|ZZ|XY|XZ|YZ|
14.9675 -15.0792 0.1117 10.5631 10.9897 -6.3283
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-80.5095 -36.5894 16.3315 29.2853 -37.8750 -100.0783 -2.3947 -16.3605 12.7210 -44.6646
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-20413.3483 -3826.9666 -2442.0134 80.6599 107.9645 134.0067 68.7356 97.8525 -139.9215 -4368.2577 -3925.0292 -1014.8875 -179.3932 58.8798 -35.7046
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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|
10.7517 13.8214 24.7193 35.6379 40.0667 51.9006 68.5260 78.9840 88.9879 99.0191 113.6717 144.1383 149.9225 156.6582 162.9584 187.6254 190.5148 203.7792 213.3990 226.5585 248.3900 273.0230 276.6888 282.6119 306.2685 307.2158 324.8143 337.2406 353.8401 370.7105 380.5324 398.6564 409.3544 422.6793 441.5365 456.7259 472.9972 477.9946 489.8474 517.7548 540.3853 550.3638 558.5505 564.8595 582.8544 608.2758 628.6756 649.0727 664.1095 676.3097 699.7877 707.7468 716.2387 735.4400 787.8973 795.3450 823.2132 828.1918 831.7046 848.2011 849.5887 883.7277 894.7850 895.2319 908.9230 921.5856 933.3709 990.6489 993.3236 1000.9176 1015.4449 1029.3619 1035.4736 1036.3343 1043.8308 1047.0785 1071.4378 1075.5697 1079.7578 1091.7259 1121.9897 1135.2973 1141.7977 1150.5585 1152.7460 1165.1118 1175.9951 1185.9844 1193.9250 1225.1866 1233.0306 1239.1979 1259.0307 1274.1841 1282.5037 1289.5775 1294.5115 1294.6320 1298.5584 1321.4155 1327.8405 1335.2320 1336.1481 1347.0152 1352.5228 1389.5840 1397.5240 1411.5387 1413.4786 1424.8293 1434.8168 1443.0888 1446.0590 1451.5195 1461.2682 1471.1666 1487.3854 1499.7777 1531.4117 1560.3600 1562.9407 1572.9465 1574.6764 1581.4687 1598.7434 1612.9306 1616.0421 1623.9863 1634.2278 1635.7593 1639.6171 1642.3363 1644.1981 1651.4758 1652.1738 1658.2347 1661.7646 1665.7102 1669.0567 1673.3584 1709.6749 1739.3620 1782.0332 1793.1009 1796.6888 1813.4524 1816.6737 1850.4691 1962.2028 3185.6234 3194.0361 3194.8613 3196.7954 3200.1831 3208.6836 3210.1893 3220.1436 3232.2587 3242.3718 3260.4298 3267.0235 3270.5949 3272.5935 3279.1557 3282.7595 3283.3516 3288.7284 3325.4726 3349.3365 3362.9655 3372.1961 3380.2041 3405.8104 3418.9794 3428.0942 3461.0953 3886.7401
4.6384 4.9335 3.8447 4.8593 5.1991 4.6621 5.2284 3.4302 5.8016 3.6056 3.9655 2.2122 4.0882 2.4175 3.1116 4.7207 4.3562 2.1745 3.8242 2.2566 1.1212 1.8328 4.0528 3.3982 1.7600 1.5810 2.0471 3.9172 4.4555 3.4373 4.2099 3.8014 2.7392 4.7507 4.3400 1.4481 2.8039 3.0272 2.9373 3.2240 3.4914 4.9085 4.5965 3.2173 6.0735 4.1910 5.4482 4.3994 4.8922 4.6966 4.5557 4.1908 5.4648 4.8584 3.2409 4.6037 4.5680 5.0991 6.2373 1.1716 5.3728 4.6813 3.9676 2.7689 4.0016 4.7055 1.9037 1.2734 1.7157 1.6259 2.3406 3.1095 1.5409 1.8430 1.4030 1.3790 1.3318 2.4588 5.7694 1.6242 1.3288 1.9068 1.9263 2.4368 1.5267 5.0831 1.6452 4.3749 3.4935 3.6278 2.6632 1.8238 1.7407 1.8898 1.6461 1.8929 1.5042 1.5133 2.1111 3.2361 2.8055 1.5930 1.5747 2.5767 2.3817 2.0889 3.3782 2.1034 1.0643 2.9883 1.5084 1.8182 1.6795 2.2143 2.9017 1.8930 2.6246 2.1030 1.7987 1.2908 1.4002 1.2720 2.1667 1.5057 2.2686 1.1004 1.8306 1.0876 1.0482 1.0450 1.3139 1.0655 1.2351 1.0473 1.0643 1.0571 1.0591 1.3186 1.7537 3.1358 2.8733 8.1962 5.5366 6.2826 5.5071 5.6114 5.5753 7.1641 11.9692 1.0549 1.0646 1.0574 1.0406 1.0419 1.0341 1.0415 1.1075 1.1026 1.1019 1.1029 1.1031 1.1019 1.1073 1.0993 1.0990 1.0997 1.0867 1.1024 1.0875 1.0918 1.0902 1.0974 1.0932 1.0936 1.0912 1.0998 1.0794
0.0003 0.0006 0.0014 0.0036 0.0049 0.0074 0.0145 0.0126 0.0271 0.0208 0.0302 0.0271 0.0541 0.0350 0.0487 0.0979 0.0932 0.0532 0.1026 0.0682 0.0408 0.0805 0.1828 0.1599 0.0973 0.0879 0.1273 0.2625 0.3287 0.2783 0.3592 0.3560 0.2704 0.5001 0.4985 0.1780 0.3696 0.4075 0.4153 0.5092 0.6007 0.8760 0.8449 0.6048 1.2156 0.9136 1.2687 1.0920 1.2712 1.2657 1.3144 1.2368 1.6517 1.5482 1.1854 1.7158 1.8239 2.0607 2.5421 0.4966 2.2849 2.1540 1.8716 1.3075 1.9478 2.3546 0.9771 0.7363 0.9974 0.9597 1.4219 1.9412 0.9734 1.1662 0.9007 0.8908 0.9008 1.6759 3.9631 1.1406 0.9856 1.4480 1.4796 1.9006 1.1953 4.0655 1.3405 3.6256 2.9341 3.2085 2.3856 1.6501 1.6258 1.8077 1.5952 1.8547 1.4851 1.4944 2.0974 3.3293 2.9144 1.6733 1.6564 2.7546 2.5670 2.3765 3.8874 2.4692 1.2528 3.5744 1.8296 2.2309 2.0692 2.7488 3.6506 2.4139 3.4211 2.7870 2.4853 1.8516 2.0153 1.8543 3.1655 2.2187 3.4164 1.6867 2.8167 1.6900 1.6493 1.6474 2.0812 1.6933 1.9673 1.6829 1.7117 1.7126 1.7231 2.1555 2.8783 5.1734 4.9483 14.6098 10.3593 11.9014 10.4742 10.8726 10.8411 14.4537 27.1522 6.3073 6.3991 6.3590 6.2657 6.2869 6.2728 6.3236 6.7662 6.7872 6.8254 6.9080 6.9372 6.9445 6.9872 6.9643 6.9777 6.9850 6.9248 7.1826 7.1879 7.2750 7.3045 7.3874 7.4711 7.5321 7.5558 7.7626 9.6073
0.0917 0.6020 0.4743 0.8447 0.3950 1.1297 0.4656 6.1316 1.8176 1.0248 2.6513 0.2848 1.3133 1.5049 3.0312 2.6194 1.4868 0.3715 1.2552 0.0144 0.5926 2.0678 4.1151 4.8571 0.5487 0.3582 1.4993 2.9145 2.7324 0.2475 1.1262 2.8715 1.6505 3.0546 1.3867 96.2557 4.6036 7.0696 3.6074 0.3784 10.0105 0.9656 8.3581 0.5760 0.9910 25.3118 8.2671 6.0705 6.3367 4.5050 15.8567 16.9554 4.9746 5.2666 0.0100 0.4699 6.3315 7.9912 16.9059 54.9912 56.2869 5.9493 7.5272 28.1527 2.4644 23.0105 4.7737 0.3138 5.9513 18.2679 2.4837 7.0368 2.3348 1.3835 4.3362 2.2942 2.7087 0.4311 10.4241 1.3136 0.3382 13.9957 9.7334 5.0442 0.0884 61.5775 2.5793 11.6489 5.0253 23.1576 47.9505 0.4268 15.3309 62.2938 130.8185 24.4865 9.8797 21.3823 32.7786 36.4816 29.7252 7.7101 6.2196 2.1526 31.5436 55.1401 324.9356 10.5398 1.9553 92.1200 4.8860 28.1668 22.7563 5.3459 352.2782 20.6800 122.6371 10.2174 6.1093 6.5954 78.9073 49.6164 45.8157 9.3710 120.2450 3.2952 6.5465 0.1356 0.4798 6.7880 3.2320 5.1451 22.5103 5.0504 2.9232 5.0798 33.6525 47.8114 13.8181 90.1899 336.6725 192.1544 1.8322 21.4679 480.0331 22.1158 16.8502 141.7286 306.2552 14.1461 13.8377 13.1855 49.7602 42.1388 48.5549 23.5707 33.1503 20.5339 39.5923 19.9758 32.5333 36.0012 47.0943 16.8369 62.6080 31.2364 7.6284 46.2269 5.0200 29.4288 17.2932 44.5486 16.0088 3.5795 2.0793 14.3690 115.3486
4.8347 4.1162 0.6474 1.8677 0.1218 0.7877 0.9664 0.5893 1.0133 6.2295 2.2159 0.3120 0.4393 1.2576 0.5083 0.1594 1.3384 2.4096 0.6370 0.8049 0.0185 0.5103 2.5048 3.4642 0.6489 0.7702 1.9982 0.1989 0.1430 2.2603 1.1265 1.1924 1.7957 0.9843 0.4062 3.0257 2.2701 1.8605 0.2071 1.6687 7.4566 4.9622 0.5858 0.1104 9.0107 0.6337 0.3939 1.0102 0.4557 4.9186 1.4870 6.1228 7.8480 1.1707 0.2566 0.6815 4.5158 9.7688 1.0779 0.7681 13.8372 1.6033 1.0850 12.5327 2.4798 43.5166 1.2215 2.2897 0.5004 2.5170 3.0730 4.8510 7.4445 3.3088 1.8678 3.1467 0.8957 6.8005 3.7471 1.7017 0.1607 3.9668 5.8831 18.4715 0.3044 7.5278 0.3357 5.7946 1.3939 3.3568 11.5658 10.5971 11.5947 1.7297 2.3222 8.3833 4.4841 4.2738 0.8713 9.0090 12.4798 0.9124 3.3253 6.1307 5.1897 4.0632 0.6207 4.6544 10.6673 12.4121 5.3655 9.8736 2.1738 8.2556 22.4282 6.3278 7.6507 20.2437 7.0345 2.9404 12.4877 12.6910 11.2130 1.7778 3.6501 10.6771 5.4636 10.7666 22.0617 18.2656 4.7911 5.9477 5.4386 21.6246 29.6175 0.3214 12.2215 5.3715 8.1213 14.8973 16.5402 15.8537 13.3040 13.0700 14.3352 12.4505 134.0304 61.1223 31.4349 29.8074 18.6611 22.1340 162.5340 53.5138 97.7941 263.3831 19.5997 49.4777 71.1632 30.7093 49.3177 75.8803 42.4091 44.6772 119.0428 74.5643 47.0556 120.9441 63.9484 105.6126 33.7291 216.7439 79.0705 97.6107 50.3272 149.6599 81.4751
0.7500 0.7474 0.7383 0.7042 0.6017 0.7457 0.7173 0.7246 0.6195 0.7451 0.5897 0.4491 0.6891 0.5728 0.7358 0.4240 0.2403 0.7289 0.1271 0.7465 0.7350 0.6777 0.7350 0.7415 0.4141 0.3072 0.2702 0.6547 0.7494 0.6288 0.5831 0.3384 0.1631 0.6916 0.4625 0.7462 0.5319 0.5961 0.7401 0.7476 0.2591 0.3226 0.3476 0.7033 0.3203 0.6872 0.6401 0.4609 0.7336 0.5211 0.7118 0.4714 0.0323 0.6105 0.7354 0.5910 0.7451 0.1765 0.7465 0.6839 0.3794 0.6562 0.7364 0.1695 0.1392 0.0846 0.6819 0.7500 0.2652 0.6758 0.6909 0.6335 0.7485 0.7160 0.7403 0.7085 0.7432 0.4325 0.5778 0.1392 0.7499 0.2872 0.5311 0.1253 0.7297 0.7152 0.7498 0.4471 0.7350 0.6206 0.2681 0.7493 0.5841 0.1080 0.3897 0.4772 0.6926 0.6501 0.6951 0.5977 0.0411 0.5703 0.5028 0.1561 0.7404 0.4281 0.6211 0.6665 0.7499 0.5707 0.5917 0.2716 0.5823 0.2635 0.1473 0.1244 0.7500 0.2248 0.1841 0.4220 0.6928 0.3872 0.1786 0.1263 0.4228 0.7436 0.7396 0.7470 0.7490 0.7500 0.6674 0.6497 0.5890 0.7434 0.6274 0.7387 0.6430 0.7200 0.5246 0.7475 0.2398 0.7359 0.5066 0.6438 0.2141 0.2339 0.5699 0.1273 0.3190 0.0489 0.5366 0.4411 0.0090 0.0437 0.0216 0.0098 0.7407 0.6160 0.7494 0.7500 0.7489 0.7434 0.7421 0.4633 0.6308 0.6431 0.1707 0.5042 0.6223 0.6802 0.4891 0.1580 0.1746 0.1855 0.2212 0.2937 0.2052
0.8571 0.8555 0.8494 0.8264 0.7513 0.8543 0.8354 0.8403 0.7651 0.8539 0.7419 0.6198 0.8159 0.7284 0.8478 0.5955 0.3874 0.8432 0.2256 0.8548 0.8473 0.8079 0.8473 0.8516 0.5856 0.4700 0.4254 0.7913 0.8567 0.7721 0.7366 0.5057 0.2804 0.8177 0.6325 0.8546 0.6945 0.7469 0.8507 0.8556 0.4115 0.4878 0.5159 0.8258 0.4852 0.8146 0.7806 0.6310 0.8463 0.6852 0.8316 0.6407 0.0626 0.7581 0.8475 0.7429 0.8539 0.3000 0.8549 0.8123 0.5501 0.7924 0.8482 0.2899 0.2444 0.1560 0.8109 0.8571 0.4193 0.8065 0.8172 0.7757 0.8562 0.8345 0.8508 0.8294 0.8527 0.6039 0.7324 0.2444 0.8571 0.4462 0.6938 0.2227 0.8437 0.8340 0.8570 0.6179 0.8473 0.7659 0.4229 0.8567 0.7374 0.1950 0.5608 0.6461 0.8184 0.7880 0.8201 0.7482 0.0789 0.7264 0.6692 0.2701 0.8508 0.5996 0.7662 0.7999 0.8571 0.7267 0.7435 0.4271 0.7360 0.4171 0.2568 0.2212 0.8571 0.3671 0.3109 0.5935 0.8185 0.5583 0.3031 0.2243 0.5943 0.8529 0.8503 0.8552 0.8565 0.8571 0.8005 0.7877 0.7414 0.8528 0.7711 0.8497 0.7827 0.8372 0.6882 0.8555 0.3868 0.8479 0.6725 0.7833 0.3527 0.3791 0.7261 0.2258 0.4837 0.0932 0.6984 0.6122 0.0178 0.0837 0.0423 0.0195 0.8511 0.7624 0.8568 0.8571 0.8564 0.8528 0.8520 0.6333 0.7736 0.7828 0.2916 0.6704 0.7672 0.8096 0.6569 0.2729 0.2973 0.3130 0.3623 0.4541 0.3405
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 61
6 6 6 6 6 6 6 6 8 6 6 6 6 6 6 8 6 6 1 6 6 6 6 6 6 8 6 6 7 6 7 7 6 7 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 12.00000 15.99491 12.00000 12.00000 12.00000 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 15.99491 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
7968.0458 31791.1648 33709.7328
0.99991 0.01281 0.00326 -0.01273 0.99965 -0.02321 -0.00355 0.02317 0.99973
1
0.01087 0.00272 0.00257
0.22650 0.05677 0.05354
15.47 19.89 35.57 51.27 57.65 74.67 98.59 113.64 128.03 142.47 163.55 207.38 215.70 225.40 234.46 269.95 274.11 293.19 307.03 325.97 357.38 392.82 398.09 406.62 440.65 442.02 467.34 485.21 509.10 533.37 547.50 573.58 588.97 608.14 635.27 657.13 680.54 687.73 704.78 744.93 777.49 791.85 803.63 812.71 838.60 875.17 904.52 933.87 955.51 973.06 1006.84 1018.29 1030.51 1058.13 1133.61 1144.32 1184.42 1191.58 1196.64 1220.37 1222.37 1271.49 1287.40 1288.04 1307.74 1325.96 1342.91 1425.32 1429.17 1440.10 1461.00 1481.02 1489.82 1491.05 1501.84 1506.51 1541.56 1547.50 1553.53 1570.75 1614.29 1633.44 1642.79 1655.40 1658.54 1676.34 1691.99 1706.37 1717.79 1762.77 1774.06 1782.93 1811.46 1833.27 1845.24 1855.41 1862.51 1862.69 1868.34 1901.22 1910.47 1921.10 1922.42 1938.05 1945.98 1999.30 2010.73 2030.89 2033.68 2050.01 2064.38 2076.28 2080.56 2088.41 2102.44 2116.68 2140.02 2157.85 2203.36 2245.01 2248.72 2263.12 2265.61 2275.38 2300.24 2320.65 2325.12 2336.55 2351.29 2353.49 2359.04 2362.96 2365.63 2376.11 2377.11 2385.83 2390.91 2396.59 2401.40 2407.59 2459.84 2502.55 2563.95 2579.87 2585.03 2609.15 2613.79 2662.41 2823.17 4583.40 4595.51 4596.69 4599.48 4604.35 4616.58 4618.75 4633.07 4650.50 4665.05 4691.03 4700.52 4705.66 4708.53 4717.97 4723.16 4724.01 4731.75 4784.61 4818.95 4838.56 4851.84 4863.36 4900.20 4919.15 4932.26 4979.74 5592.15
0.541930
0.569733
0.570677
0.480315
-1442.707323
-1442.679519
-1442.678575
-1442.768938
3.030790D-04
MUNgauss
RevisionA2.0
retrievium
01-Dec-2020
DUDE Cc1ccccc1COc2ccc(cc2OC)[C@@H]3C4=C(CC(CC4=O)(C)C)Nc5n3ncn5 C40914428
RHF
6-31G(d)
(6D,10F)
C1
444.216141
|X|Y|Z|
125.583167 53.444168 43.406698
66.292261
27
|36.858105|
|12.590784|36.858105|
|7.587496|13.735229|36.858105|
|5.017298|7.881148|13.742369|36.858105|
|4.428970|6.831894|7.966342|13.795404|36.858105|
|5.003468|7.902731|6.909684|7.950436|13.734663|36.858105|
|7.499515|13.605985|7.941317|6.848372|7.907725|13.742901|36.858105|
|6.507958|7.575277|5.034756|4.435185|5.011617|7.548839|12.586404|36.858105|
|4.421627|5.177260|3.990171|3.852393|4.667765|7.068671|8.012848|13.640827|73.516695|
|3.641205|3.916131|3.149546|3.029723|3.517055|4.723034|5.211969|8.014716|25.141769|36.858105|
|3.614293|3.595546|2.880094|2.683634|2.969497|3.782514|4.397690|6.705884|14.006401|13.833783|36.858105|
|2.891939|2.848456|2.378817|2.247873|2.461826|2.999005|3.331723|4.499697|9.220036|7.911553|13.665404|36.858105|
|2.487656|2.522614|2.165128|2.097729|2.329955|2.800097|2.965790|3.781214|8.184211|6.818691|7.926192|13.861464|36.858105|
|2.498119|2.629675|2.275749|2.254768|2.573862|3.132955|3.188686|3.986118|9.414304|7.920285|6.908220|7.980314|13.634472|36.858105|
|2.909514|3.169524|2.693315|2.686959|3.161494|4.042821|4.061223|5.246290|14.527836|13.543008|7.934531|6.866719|7.884507|13.837410|36.858105|
|2.780043|3.158666|2.766082|2.867924|3.511070|4.472032|4.109083|4.798773|13.146169|8.165752|5.297403|4.624664|5.181188|7.897359|14.140659|73.516695|
|2.314356|2.593038|2.348919|2.467615|2.966393|3.528247|3.203567|3.551034|8.523687|5.248511|3.994261|3.807201|4.521343|6.763074|8.036321|24.205674|36.858105|
|2.096639|2.104039|1.846705|1.795917|1.966321|2.289565|2.397343|2.910681|5.980040|4.409589|4.989293|7.509228|12.477178|7.551373|5.011415|6.862937|3.695047|36.858105|
|1.951398|1.984427|1.763110|1.735167|1.911043|2.206367|2.264432|2.686702|5.582330|3.996793|4.212183|5.642602|8.929149|7.342792|4.808091|6.920537|3.939533|17.632585|0.500000|
|1.969271|1.964274|1.737281|1.688092|1.833529|2.109240|2.207414|2.635041|5.288320|3.735329|4.199825|5.790935|7.491229|5.527172|4.104850|5.912901|3.230168|12.498821|0.247685|36.858105|
|1.893087|1.854562|1.644274|1.583015|1.694445|1.929015|2.042972|2.419331|4.681825|3.201883|3.707479|4.935865|5.421813|4.120530|3.326845|4.912583|2.654145|7.560458|0.162428|14.203841|36.858105|
|1.757571|1.718381|1.539061|1.483494|1.576652|1.772349|1.869390|2.168633|4.129916|2.723940|3.068947|3.763648|3.967331|3.291455|2.800123|4.287116|2.338228|4.842528|0.115548|7.567473|12.632661|36.858105|
|1.640919|1.629489|1.474982|1.438746|1.538399|1.717659|1.780297|2.031025|3.919812|2.549506|2.748056|3.249646|3.572866|3.164801|2.701141|4.251613|2.383987|4.274458|0.109514|6.472532|7.462191|12.383351|36.858105|
|1.768568|1.782344|1.607320|1.579073|1.710638|1.928715|1.980775|2.273490|4.501936|2.968678|3.117686|3.668152|4.213874|3.868434|3.245647|5.092002|2.879844|4.846757|0.125569|7.461935|6.675213|7.652683|12.404243|36.858105|
|1.879435|1.906297|1.704508|1.677517|1.836485|2.099575|2.153057|2.516800|5.126368|3.523868|3.695220|4.595353|5.902349|5.282108|4.037489|6.095372|3.467185|7.448982|0.193811|12.940449|7.824062|6.525524|7.456486|12.575890|36.858105|
|1.864975|1.924330|1.730418|1.724222|1.911267|2.186882|2.199368|2.545130|5.320578|3.641768|3.611031|4.312017|5.819897|5.982487|4.452541|6.926064|4.155088|6.754473|0.203092|8.160885|5.412673|4.631710|5.294511|8.042376|15.879830|73.516695|
|1.486278|1.482249|1.352948|1.327462|1.419345|1.572176|1.615030|1.821606|3.522053|2.271983|2.413246|2.839453|3.190319|2.882874|2.444535|3.913526|2.245009|3.963099|0.107812|5.490648|5.984744|7.541261|12.389446|7.551273|6.127696|8.658643|36.858105|
|1.554303|1.538463|1.403636|1.368340|1.451551|1.603298|1.660898|1.865897|3.541357|2.242729|2.395613|2.718197|2.874964|2.619747|2.330939|3.749274|2.095143|3.227943|0.083628|4.351139|4.934560|7.608334|12.425585|7.587626|4.907335|6.995786|7.624045|36.858105|
|1.904589|1.837802|1.625009|1.550781|1.644884|1.867781|2.001732|2.376429|4.498997|3.051180|3.645992|4.880693|4.952475|3.697593|3.068038|4.531049|2.415320|6.609987|0.142812|8.051577|13.825202|7.823553|5.066333|4.505214|5.132305|7.222421|4.522107|3.859824|53.358707|
|1.949550|1.885890|1.663005|1.588045|1.689535|1.926098|2.064347|2.465217|4.696954|3.222971|3.876654|5.347877|5.510469|3.991152|3.257018|4.758520|2.529006|7.668879|0.164951|6.944708|8.049681|5.148574|3.921167|3.742097|4.530760|6.870481|3.723240|3.090290|18.946023|36.858105|
|2.031282|1.999174|1.757301|1.691891|1.824410|2.101769|2.231029|2.690440|5.299049|3.760244|4.444630|6.490548|7.719719|5.209282|3.964025|5.633757|3.003328|13.118590|0.257737|7.969923|7.033094|4.526129|3.752196|3.857481|5.093878|8.102855|3.595473|2.928007|11.125940|14.401938|53.358707|
|2.002531|1.972400|1.740867|1.677631|1.805033|2.069193|2.191212|2.614653|5.106815|3.537161|4.074841|5.428074|6.070551|4.624042|3.700401|5.395060|2.883191|7.670482|0.195724|5.158642|4.710913|3.444535|2.978690|3.056179|3.850234|6.521466|2.936157|2.429511|7.471101|8.762065|19.127717|53.358707|
|1.912331|1.852861|1.642390|1.570532|1.666768|1.889244|2.018142|2.380415|4.502121|3.018888|3.523232|4.480482|4.565139|3.598785|3.043213|4.548645|2.424309|5.485804|0.137957|4.340952|4.373345|3.321327|2.801972|2.762258|3.300523|5.462683|2.775648|2.332167|7.613262|9.274008|12.567848|20.095979|36.858105|
|1.875695|1.798940|1.594354|1.517059|1.600151|1.808116|1.943246|2.291674|4.280955|2.857453|3.397499|4.368299|4.311824|3.336822|2.839534|4.246132|2.258087|5.327144|0.127036|4.727291|5.294299|3.963414|3.159242|2.991291|3.474404|5.503953|3.087453|2.614773|10.816855|14.667694|11.925682|11.560169|14.024267|53.358707|
|17.528229|8.795950|5.889183|4.288854|3.954504|4.560696|6.633493|6.554217|7.957227|3.784970|3.866439|3.078534|2.606534|2.582419|2.985938|4.978885|2.327585|2.191545|0.056057|2.086693|2.018707|1.885485|1.751469|1.888697|1.990890|3.478442|1.568362|1.666005|2.754057|2.044652|2.876498|2.791475|1.961644|2.653866|0.500000|
|17.529900|8.796171|5.885174|4.287525|3.954986|4.563376|6.640234|6.567786|7.960392|3.791967|3.872230|3.084687|2.613260|2.589806|2.993366|4.989676|2.330662|2.195621|0.056575|2.031728|1.955675|1.793878|1.659223|1.778764|1.910040|3.361402|1.509403|1.558331|2.713245|2.068164|2.936585|2.931092|2.064177|2.733799|0.302314|0.500000|
|17.588519|8.857892|7.340397|4.785969|3.983327|4.176617|5.552713|4.764600|6.308899|3.016834|3.010122|2.498525|2.183848|2.187464|2.498412|4.291470|2.057276|1.879272|0.048866|1.779621|1.724755|1.616875|1.514479|1.618512|1.704336|3.003007|1.378973|1.446183|2.368753|1.775486|2.496446|2.469568|1.749155|2.343289|0.302405|0.302415|0.500000|
|7.076590|8.941498|17.701188|8.932381|5.662688|4.969743|5.646217|4.102718|5.895872|2.730908|2.566817|2.162894|1.967746|2.040717|2.362255|4.266884|2.076031|1.703250|0.045148|1.612875|1.541451|1.452138|1.389044|1.499526|1.578229|2.831649|1.277068|1.329950|2.085032|1.563591|2.227576|2.210673|1.547507|2.054088|0.153507|0.153339|0.228070|0.500000|
|4.099070|5.624727|8.914355|17.710801|8.910490|5.644907|4.938726|3.546982|5.652707|2.596388|2.331202|1.995723|1.880768|2.014897|2.355720|4.482245|2.226394|1.634697|0.044099|1.545208|1.455205|1.372371|1.336937|1.459930|1.541257|2.817409|1.240062|1.278279|1.941345|1.457727|2.104591|2.091089|1.445304|1.903024|0.099525|0.099484|0.114106|0.215748|0.500000|
|3.543049|4.930292|5.652597|8.916288|17.712672|8.921325|5.637026|4.089900|7.228180|3.192805|2.686880|2.280712|2.204652|2.465515|2.995833|6.099742|2.997936|1.882123|0.051363|1.758918|1.619064|1.511350|1.488737|1.659506|1.779700|3.323188|1.382534|1.406282|2.128427|1.605423|2.366440|2.344053|1.586218|2.068489|0.090096|0.090109|0.090641|0.124300|0.214229|0.500000|
|4.084275|5.639114|4.975071|5.655293|8.912601|17.768798|8.959515|7.026236|14.710478|5.402909|4.037520|3.213830|3.081470|3.590054|4.846339|10.284992|4.370206|2.484454|0.067113|2.267951|2.039352|1.860178|1.816524|2.067521|2.280224|4.290500|1.665536|1.680819|2.659887|2.021252|3.047120|2.990802|1.976572|2.559399|0.107502|0.107583|0.096053|0.107877|0.124128|0.215168|0.500000|
|6.646413|6.781922|4.629452|3.987226|4.307760|5.894367|8.875850|17.524831|16.601792|7.152797|6.823562|4.622694|3.773809|3.834829|4.806113|7.580896|3.257328|2.929301|0.074793|2.600936|2.411842|2.137327|1.974679|2.175252|2.424534|4.324460|1.785815|1.804823|3.299605|2.562898|3.798311|3.773754|2.545054|3.297860|0.175862|0.217151|0.135349|0.108906|0.090736|0.099707|0.152841|0.500000|
|6.675501|6.798477|4.634909|3.987891|4.304696|5.885908|8.879628|17.522880|16.598556|7.116071|6.812938|4.609246|3.755847|3.811091|4.774990|7.537483|3.246335|2.920852|0.073619|2.720669|2.534860|2.299008|2.136779|2.386993|2.597349|4.582666|1.886336|1.979263|3.376524|2.520405|3.672960|3.490489|2.361267|3.162536|0.217723|0.177119|0.135711|0.109057|0.090748|0.099609|0.152461|0.301967|0.500000|
|4.237131|3.983694|3.096109|2.790261|3.003520|3.797424|4.696077|7.449598|12.538122|8.939144|17.762653|8.940794|5.662133|4.974031|5.635717|7.590708|3.330420|4.082446|0.096945|3.603075|3.351173|2.857519|2.531301|2.794542|3.179620|5.438156|2.221879|2.256737|4.619277|3.563063|5.264371|4.928174|3.287123|4.392049|0.129161|0.129194|0.095980|0.077213|0.066981|0.074096|0.107406|0.227581|0.228814|0.500000|
|2.767539|2.645129|2.224327|2.079231|2.231844|2.660289|2.985489|3.913160|7.457634|5.655314|8.946420|17.723586|8.920738|5.649203|4.949579|6.521538|3.142337|6.907482|0.141217|5.745622|5.433319|4.062785|3.324046|3.570010|4.304853|6.862259|2.890781|2.786787|8.004010|6.489658|9.621001|7.799990|5.069353|7.139050|0.082461|0.082627|0.067281|0.057018|0.051688|0.057400|0.077421|0.114406|0.114168|0.217974|0.500000|
|2.212648|2.342017|2.071991|2.081065|2.375254|2.817949|2.794800|3.329553|7.600784|5.636453|4.976153|5.685735|8.943878|17.790438|8.959287|12.608957|7.564961|7.093735|0.226558|5.391786|3.941115|3.200447|3.196693|3.965098|5.568099|12.561077|3.001169|2.624785|4.718086|3.717982|6.592087|5.924041|3.388078|4.259490|0.063131|0.063288|0.054600|0.051930|0.052278|0.064344|0.089883|0.088928|0.088472|0.107982|0.124472|0.500000|
|2.174976|2.401320|2.182097|2.275597|2.686932|3.145161|2.910134|3.236413|7.502410|4.738273|3.789360|3.745406|4.575043|6.743380|7.027420|16.438299|17.556526|3.861179|0.118963|3.249082|2.658518|2.307601|2.338858|2.776075|3.405364|7.278486|2.247314|2.034097|3.333085|2.619551|4.315857|4.250435|2.583075|3.207684|0.060343|0.061687|0.054023|0.054070|0.057445|0.075277|0.104997|0.085384|0.081865|0.087979|0.086697|0.226866|0.500000|
|2.177614|2.402707|2.181539|2.273217|2.683077|3.143712|2.912712|3.245555|7.541800|4.774461|3.818786|3.775944|4.612541|6.794860|7.085891|16.437561|17.563580|3.892735|0.116082|3.536092|2.852432|2.535737|2.646284|3.302132|4.004321|8.958024|2.478806|2.311374|3.438014|2.592907|4.171204|3.884698|2.404994|3.100417|0.061699|0.060526|0.054066|0.054058|0.057366|0.075102|0.104927|0.082366|0.085340|0.088550|0.087283|0.228355|0.299036|0.500000|
|2.258524|2.577539|2.385721|2.567888|3.141110|3.643472|3.170641|3.346091|7.770942|4.409224|3.416672|3.193206|3.620789|4.922831|5.891987|17.016720|17.642559|3.055296|0.089691|2.742284|2.316513|2.083051|2.134340|2.539140|2.946442|6.137589|2.020396|1.912432|2.895956|2.213654|3.497169|3.395421|2.143800|2.730769|0.062515|0.062551|0.056205|0.058400|0.064838|0.090810|0.127306|0.084610|0.084443|0.082035|0.075209|0.147321|0.300013|0.299667|0.500000|
|1.640521|1.594642|1.436458|1.382537|1.459378|1.626997|1.716895|1.971955|3.708966|2.409772|2.709930|3.267301|3.388394|2.846611|2.457933|3.812734|2.087713|4.125076|0.101178|5.730875|8.949617|17.528705|8.805499|5.547625|4.931459|6.735031|7.138186|6.726043|10.185131|4.957557|5.632907|4.443688|3.270210|5.461345|0.048675|0.046656|0.042230|0.037875|0.035689|0.038901|0.047142|0.054477|0.057806|0.071271|0.099488|0.077311|0.057727|0.062166|0.052181|0.500000|
|1.861774|1.805408|1.609391|1.540807|1.630037|1.835739|1.954991|2.277472|4.280166|2.803969|3.202700|3.844119|3.848841|3.203968|2.806216|4.286038|2.295933|4.344576|0.102300|6.249393|9.046670|17.507197|8.793605|6.706915|5.576805|7.365122|5.510150|7.260816|9.138393|4.605556|5.534142|4.317321|3.081447|4.976213|0.056111|0.052539|0.047527|0.042239|0.039506|0.043161|0.053161|0.062035|0.068226|0.084337|0.116735|0.084495|0.062101|0.068840|0.057133|0.303695|0.500000|
|1.661701|1.690498|1.540103|1.526840|1.658577|1.853383|1.877189|2.117746|4.206734|2.717870|2.770568|3.156506|3.638392|3.524864|3.017501|4.898775|2.849375|4.080481|0.111467|5.569618|4.937551|5.521072|8.740821|17.588376|9.007255|13.593010|6.958942|6.777140|4.955513|3.159639|4.492615|3.699350|2.458410|3.552592|0.049009|0.046192|0.042442|0.039927|0.039412|0.045077|0.055390|0.055995|0.061254|0.069262|0.084157|0.103583|0.076069|0.092238|0.070649|0.123393|0.138017|0.500000|
|1.896667|1.907708|1.711295|1.674051|1.811904|2.052586|2.122228|2.448667|4.823446|3.167231|3.340054|3.837812|4.217784|3.886758|3.379058|5.275218|2.907544|4.473958|0.112299|6.432292|5.967081|6.894307|8.817899|17.490462|9.057782|11.744366|5.499054|7.092926|5.768951|3.521438|4.902180|3.929825|2.627061|3.874613|0.056874|0.052608|0.048049|0.044276|0.042835|0.048566|0.060909|0.064308|0.072651|0.083759|0.103329|0.106622|0.076158|0.092326|0.071564|0.139701|0.197409|0.302531|0.500000|
|1.412227|1.398969|1.280639|1.252413|1.329858|1.464835|1.510599|1.695383|3.236234|2.067083|2.211806|2.580325|2.823252|2.537955|2.188591|3.517863|2.003887|3.453692|0.093220|4.528379|5.257008|6.833875|8.763783|5.485573|4.656467|6.834576|17.541513|6.988864|5.900788|3.549912|4.493195|3.748710|2.680980|4.130400|0.041367|0.039905|0.036584|0.033751|0.032596|0.035942|0.042803|0.046457|0.048825|0.057389|0.074244|0.072516|0.055888|0.060585|0.050549|0.212587|0.143103|0.141404|0.123031|0.500000|
|1.418887|1.425327|1.309724|1.293301|1.385679|1.526203|1.553425|1.733501|3.362410|2.143565|2.231748|2.567877|2.895374|2.710311|2.328220|3.801334|2.215134|3.473832|0.097234|4.540988|4.608364|5.485152|8.780881|6.899141|5.458918|8.367332|17.555581|6.939104|4.944334|3.127805|4.226284|3.554303|2.451665|3.618672|0.041474|0.039832|0.036664|0.034337|0.033674|0.037707|0.045025|0.046924|0.049685|0.057078|0.071373|0.079639|0.061389|0.068561|0.055838|0.143340|0.123198|0.208997|0.142046|0.301824|0.500000|
|1.511289|1.510921|1.375871|1.351634|1.450761|1.613273|1.654974|1.876178|3.658606|2.386962|2.536102|3.041369|3.521791|3.151820|2.604614|4.138186|2.390251|4.639027|0.129982|6.391451|6.571846|6.835364|8.689003|6.806531|6.770729|9.690184|17.568257|5.498311|6.764399|4.239796|5.708815|4.597803|3.140389|4.703563|0.044068|0.042884|0.038834|0.035981|0.035011|0.039272|0.047691|0.051393|0.053482|0.064127|0.085618|0.092523|0.067489|0.073089|0.059164|0.178518|0.138204|0.171715|0.138551|0.301723|0.302148|0.500000|
|1.644548|1.621761|1.475017|1.431932|1.515272|1.676794|1.747111|1.966659|3.705627|2.335269|2.506042|2.803307|2.893622|2.637619|2.388664|3.832520|2.110917|3.130455|0.079762|4.143893|4.665714|6.904595|8.743778|6.923713|4.607943|6.637595|5.505026|17.545202|5.062535|2.984902|3.852946|3.207451|2.263225|3.448857|0.049386|0.045557|0.042460|0.038831|0.037082|0.040610|0.048629|0.052508|0.058664|0.066149|0.079919|0.072143|0.056280|0.064534|0.053665|0.163548|0.217477|0.167440|0.213897|0.141566|0.141361|0.122284|0.500000|
|1.475539|1.472546|1.353347|1.328669|1.412706|1.551118|1.590786|1.767504|3.369785|2.112252|2.211384|2.469176|2.642685|2.477473|2.221027|3.636823|2.062508|2.933547|0.078017|3.811816|4.061354|5.507801|8.781460|6.875374|4.512236|6.793219|6.974120|17.552103|4.429975|2.716606|3.586750|3.033393|2.124555|3.176546|0.043735|0.040928|0.038243|0.035613|0.034606|0.038250|0.045300|0.047266|0.051763|0.057706|0.069134|0.070044|0.055506|0.063684|0.052687|0.139040|0.144826|0.200849|0.174672|0.173589|0.209150|0.141299|0.301572|0.500000|
|1.473539|1.448779|1.325711|1.288502|1.358078|1.492117|1.550779|1.734507|3.256837|2.048614|2.203365|2.494127|2.601310|2.354789|2.108299|3.399638|1.895367|2.936497|0.076223|3.826918|4.514001|6.923242|8.762332|5.495952|4.046689|5.916500|6.928664|17.536287|5.107726|2.994290|3.763767|3.164667|2.277494|3.520559|0.043780|0.041164|0.038286|0.035072|0.033538|0.036522|0.043195|0.046987|0.051019|0.058322|0.072150|0.065323|0.051513|0.057339|0.048329|0.199769|0.182239|0.138956|0.143253|0.209361|0.170413|0.141122|0.301247|0.301785|0.500000|
|1.800915|1.724768|1.534491|1.460698|1.536694|1.728596|1.854693|2.172899|4.045075|2.676082|3.160057|4.003652|3.953916|3.104551|2.659820|4.013193|2.146904|4.922220|0.113686|5.844888|9.204251|7.379500|4.743733|3.988522|4.236458|6.111497|4.317141|3.816897|26.072541|9.419072|8.099725|6.184375|4.936817|9.884442|0.053184|0.052276|0.046100|0.040459|0.037492|0.040599|0.049840|0.061696|0.063256|0.083971|0.132941|0.081568|0.060312|0.062165|0.053252|0.230868|0.181515|0.091646|0.105223|0.121542|0.096384|0.126994|0.101938|0.088627|0.107521|0.500000|
|1.841749|1.780663|1.588646|1.518926|1.603133|1.802064|1.921717|2.234862|4.175895|2.731959|3.124754|3.759119|3.768980|3.130493|2.734143|4.179890|2.235307|4.269900|0.112027|3.497069|3.519858|2.815839|2.429566|2.393769|2.796756|4.715699|2.429314|2.069664|5.886102|6.176469|8.370746|12.550567|17.805541|12.160202|0.052000|0.055516|0.047113|0.041772|0.038981|0.042433|0.052070|0.066973|0.061082|0.082570|0.115410|0.082574|0.066446|0.060960|0.055619|0.077934|0.073442|0.060164|0.063605|0.065859|0.060528|0.075422|0.055916|0.052886|0.056528|0.111430|0.500000|
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