Version2.2
2021-02-18T14:49:28Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
14-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(c(c1)OCCOc2cccc(c2)CCNC(=O)CC#N)C(C)(C)C C11832393
RHF
6-31G(d)
(6D,7F)
Cc1ccc(c(c1)OCCOc2cccc(c2)CCNC(=O)CC#N)C(C)(C)C
C01[X(C24H30N2O3)]
171
C1
495
N#CCC(=O)NCCc1cccc(c1)OCCOc1cc(C)ccc1C(C)(C)C
N#CCC(=O)NCCc1cccc(c1)OCCOc1cc(C)ccc1C(C)(C)C
Cc1ccc(c(OCCOc2cccc(CCNC(=O)CC#N)c2)c1)C(C)(C)C
InChIKey=JHRVWEOXKBUDLK-UHFFFAOYSA-N
InChI=1S/C24H30N2O3/c1-18-8-9-21(24(2,3)4)22(16-18)29-15-14-28-20-7-5-6-19(17-20)11-13-26-23(27)10-12-25/h5-9,16-17H,10-11,13-15H2,1-4H3,(H,26,27)
InChI=1/C24H30N2O3/c1-18-8-9-21(24(2,3)4)22(16-18)29-15-14-28-20-7-5-6-19(17-20)11-13-26-23(27)10-12-25/h5-9,16-17H,10-11,13-15H2,1-4H3,(H,26,27)/f/h26H
Cc1ccc(c(c1)OCCOc2cccc(c2)CCNC(=O)CC#N)C(C)(C)C
C01[X(C24H30N2O3)]
171
C01
495
N#CCC(=O)NCCc1cccc(c1)OCCOc1cc(C)ccc1C(C)(C)C
N#CCC(=O)NCC[C]1[CH][CH][CH][C]([CH]1)OCCO[C]1[CH][C]([CH][CH][C]1C(C)(C)C)C
C[C]1[CH][CH][C]([C]([CH]1)OCCO[C]2[CH][CH][CH][C]([CH]2)CCNC(=O)CC#N)C(C)(C)C
InChIKey=JHRVWEOXKBUDLK-UHFFFAOYSA-N
InChI=1S/C24H30N2O3/c1-18-8-9-21(24(2,3)4)22(16-18)29-15-14-28-20-7-5-6-19(17-20)11-13-26-23(27)10-12-25/h5-9,16-17H,10-11,13-15H2,1-4H3,(H,26,27)
InChI=1/C24H30N2O3/c1-18-8-9-21(24(2,3)4)22(16-18)29-15-14-28-20-7-5-6-19(17-20)11-13-26-23(27)10-12-25/h5-9,16-17H,10-11,13-15H2,1-4H3,(H,26,27)/f/h26H
2552.3257831034
-1259.7959232
1-A
22071.4888
106
389
495
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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11.90869
6.4192 1.5693 -0.1235
6.6094
|XX|YY|ZZ|XY|XZ|YZ|
-246.6473 -150.2058 -176.2894 -26.5767 -13.4674 -3.2461
|XX|YY|ZZ|XY|XZ|YZ|
-55.5998 40.8417 14.7581 -26.5767 -13.4674 -3.2461
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
979.3243 -8.2929 1.5204 -44.6400 84.3478 78.7314 22.8250 -8.3199 15.1965 7.6292
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-34937.8535 -3668.0547 -1528.9555 -305.3283 -1877.6739 -280.4817 -106.9539 -84.5532 5.0417 -4167.6961 -4692.0392 -869.4321 142.0463 -32.8980 -20.5584
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394.22564
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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
7.7916 9.7741 13.7732 21.6059 28.5027 31.3930 52.9379 56.9624 58.7670 71.8932 74.4457 101.3785 103.5321 119.0841 139.3545 163.0907 171.0165 220.6415 227.8987 239.7119 262.6386 268.8373 273.1129 286.5617 290.3352 294.6667 317.3351 338.8415 348.5288 362.6160 366.6144 391.6903 401.1892 403.4415 422.1754 433.9503 449.6749 463.8388 472.3903 495.7127 505.6859 515.4687 547.2128 557.2665 594.6990 617.8334 640.2517 665.3194 669.0110 688.6099 707.9047 718.2899 778.4404 785.1990 806.8816 832.8624 835.4306 858.3050 886.6863 905.7812 922.6215 962.5279 978.3665 984.9897 992.0596 1001.4904 1003.5785 1014.1915 1016.4271 1020.4764 1047.4389 1054.4173 1059.8519 1078.6385 1080.2340 1083.2821 1104.3515 1110.8944 1120.5848 1146.2274 1147.1874 1159.0260 1165.4623 1170.8840 1185.2487 1209.3423 1214.1115 1222.5761 1239.7276 1253.1090 1263.0335 1290.9328 1293.5145 1316.0388 1320.4558 1327.7703 1349.8608 1362.3734 1363.4906 1378.9669 1388.6281 1405.9269 1413.3676 1430.2067 1436.3317 1451.6586 1453.8375 1456.7083 1469.6240 1524.0915 1550.4682 1552.2629 1556.3746 1557.7913 1563.2883 1576.3072 1586.4033 1597.3461 1600.1574 1625.1410 1630.4134 1631.6180 1631.8669 1639.2623 1644.2359 1646.7230 1647.8906 1651.9113 1658.2426 1663.1048 1663.3066 1668.7935 1677.8621 1684.0493 1712.8673 1773.5417 1785.4839 1817.3975 1820.5365 1971.0216 2631.4915 3196.0264 3199.8898 3201.4018 3201.6881 3210.2558 3217.1614 3218.8326 3239.3841 3246.2456 3250.8092 3252.0067 3252.3188 3258.1311 3269.4374 3270.7615 3271.6880 3272.6922 3282.3509 3286.8247 3320.8374 3330.6285 3339.5565 3358.4966 3360.2912 3374.0588 3377.3628 3390.8733 3405.1554 3418.3732 3892.5106
5.1500 7.2348 4.3797 5.8598 4.9285 5.1730 3.0502 1.6968 2.1177 3.9690 3.5865 3.2368 3.9533 4.1667 4.3565 3.3635 6.3819 2.1351 1.5279 3.0922 3.2029 4.2212 1.5535 2.1059 2.1702 2.7561 2.9101 3.2045 3.6871 2.9571 3.0345 1.0816 2.3736 2.7599 1.3071 2.6922 6.1742 2.6969 4.2052 4.4779 3.7281 3.7258 2.9634 3.4018 3.7588 4.1620 6.0701 3.3959 3.2166 4.2596 4.6882 4.3734 2.2581 1.9789 5.0116 3.6134 3.7066 1.8469 1.5538 2.5494 1.2857 1.8035 1.9404 1.7653 2.1697 3.0816 1.6335 1.7568 1.7734 3.3108 2.5000 1.1912 2.4708 1.3552 2.0762 5.7068 1.3395 2.1094 4.0727 1.3646 2.0366 1.3695 2.9758 1.5200 3.2907 1.8884 3.1676 2.2277 2.4101 2.5730 2.0982 1.9819 2.0300 1.4007 1.9608 1.5145 2.6045 2.0474 1.3648 1.5278 1.1264 2.6264 4.1707 2.3491 1.1428 1.5363 1.5572 1.3381 1.1753 1.6328 1.2557 1.2581 1.4022 1.3083 1.3803 1.8907 1.3789 1.0888 1.6296 2.6445 1.0501 1.1005 1.0451 1.1116 1.0651 1.0572 1.0988 1.0702 1.4771 1.2092 1.0682 1.4870 1.0693 2.2437 1.9331 5.2391 5.3953 5.7634 5.7036 9.7191 12.6711 1.0430 1.0402 1.0602 1.0381 1.0403 1.0605 1.0654 1.0615 1.1021 1.0706 1.1023 1.1023 1.1067 1.1021 1.1034 1.0961 1.1045 1.1016 1.1032 1.1040 1.0951 1.0948 1.0884 1.0913 1.0923 1.0952 1.0903 1.0937 1.0913 1.0792
0.0002 0.0004 0.0005 0.0016 0.0024 0.0030 0.0050 0.0032 0.0043 0.0121 0.0117 0.0196 0.0250 0.0348 0.0498 0.0527 0.1100 0.0612 0.0468 0.1047 0.1302 0.1797 0.0683 0.1019 0.1078 0.1410 0.1727 0.2168 0.2639 0.2291 0.2403 0.0978 0.2251 0.2647 0.1373 0.2987 0.7356 0.3419 0.5529 0.6483 0.5617 0.5833 0.5228 0.6224 0.7832 0.9360 1.4660 0.8857 0.8482 1.1900 1.3842 1.3294 0.8062 0.7188 1.9224 1.4768 1.5242 0.8016 0.7198 1.2324 0.6448 0.9844 1.0943 1.0091 1.2581 1.8210 0.9693 1.0647 1.0795 2.0314 1.6160 0.7803 1.6352 0.9290 1.4274 3.9457 0.9625 1.5338 3.0132 1.0564 1.5792 1.0840 2.3815 1.2278 2.7237 1.6272 2.7511 1.9618 2.1824 2.3805 1.9721 1.9460 2.0012 1.4293 2.0144 1.5731 2.7961 2.2390 1.4950 1.7117 1.2797 3.0587 4.9088 2.8310 1.3891 1.9075 1.9392 1.6730 1.4956 2.2346 1.7785 1.7860 2.0012 1.8705 1.9875 2.7679 2.0445 1.6368 2.4585 4.1150 1.6447 1.7261 1.6397 1.7599 1.6965 1.6891 1.7579 1.7207 2.3931 1.9706 1.7412 2.4398 1.7735 3.7491 3.3416 9.7094 10.1339 11.2157 11.1378 22.2465 51.6974 6.2772 6.2755 6.4019 6.2698 6.3166 6.4670 6.5038 6.5631 6.8429 6.6662 6.8685 6.8700 6.9217 6.9411 6.9548 6.9128 6.9701 6.9927 7.0218 7.1730 7.1577 7.1940 7.2335 7.2605 7.3265 7.3605 7.3861 7.4720 7.5136 9.6344
1.7929 3.8077 2.9009 4.0104 2.3472 0.9010 8.0815 4.7014 0.3607 2.8332 0.8850 0.7959 0.7314 1.7916 2.4087 2.0997 9.7909 0.1765 0.5028 0.0856 0.4079 0.9068 1.0186 1.8919 0.6293 4.3615 2.3211 2.9500 3.1828 0.2658 0.5203 0.0098 0.0056 15.1874 97.9216 1.3819 23.6513 0.9526 4.9923 4.4144 4.0877 2.1095 0.2842 1.6183 0.2027 2.5662 2.0341 5.9648 5.1679 9.0358 0.5813 2.5114 8.2834 9.1291 6.7048 3.7546 19.2347 10.2993 39.5372 2.3516 29.4768 1.2155 16.0264 17.8416 0.2185 6.8626 18.0046 0.1284 1.2188 10.3585 3.5667 0.0710 5.3222 1.5104 71.8919 6.6831 0.2252 32.7648 7.6896 2.5392 1.2336 0.2056 7.2398 3.3010 1.4555 5.2980 34.0304 36.6555 22.0921 30.2600 5.2828 138.7799 9.6308 37.0667 73.8909 44.0952 3.4592 36.5140 8.5835 153.7408 13.1997 16.7916 390.2052 131.4891 13.9518 92.4594 31.6648 2.4699 4.3132 49.1343 17.0653 16.8759 5.0107 87.3327 4.9987 37.5138 16.4080 10.6681 29.5341 44.1890 0.6691 11.5412 4.8403 36.4232 0.4650 0.3406 6.2142 0.7145 96.2792 10.1891 1.7157 10.7679 5.0738 50.3786 412.7809 33.6481 102.1802 129.1170 29.7055 271.2596 12.6712 38.9345 28.9296 3.4926 45.1037 55.9733 63.8518 29.1620 4.2738 24.0014 28.3973 21.0550 33.0876 20.7912 95.0996 47.1837 18.9968 70.9235 26.5242 4.5161 11.4785 14.9596 13.2403 6.1586 23.6193 17.4052 16.9221 17.2863 15.0119 15.2170 38.1295
1.9999 0.7067 2.1404 1.2421 0.8716 0.9144 0.8545 1.4785 1.7535 0.8226 0.6514 1.4977 3.6148 2.7716 0.6680 0.4778 2.1165 0.4443 0.4096 1.0387 2.7599 2.0606 0.4863 0.6397 1.3332 0.9577 2.5698 1.0942 0.3089 2.3695 1.3973 0.0153 0.7661 5.5790 1.7379 0.3305 1.1827 0.5294 1.1026 1.3371 1.4981 1.2690 7.7460 1.0068 2.7494 2.3673 4.8143 0.4766 3.1001 2.2769 3.2047 2.7527 1.7276 1.7244 23.2599 0.3200 7.9930 6.2562 1.4395 6.0164 1.2753 2.6598 1.9515 3.7925 9.5488 9.2860 0.4762 8.5127 9.0754 1.1860 0.9828 0.1580 7.6126 1.7627 3.4129 34.0712 0.7110 4.8061 13.5191 5.4174 0.7725 4.4132 1.7999 0.3674 8.7206 7.5032 3.2002 2.1033 8.4285 3.7801 2.6579 5.2651 1.2379 5.0715 2.0499 1.7573 6.2199 3.0905 0.6192 3.9282 3.8090 1.8796 7.1149 12.8446 17.9334 8.7040 5.8972 3.6503 9.5151 2.3597 0.8167 0.7189 9.6121 5.3652 13.6346 5.2641 2.7049 10.3857 2.7734 2.7410 8.2073 25.3965 22.4435 9.3798 10.1701 19.0476 2.8769 35.7409 5.0745 12.3159 7.1758 6.5366 3.0630 4.2747 5.1958 6.1991 21.0133 21.0196 48.6687 5.1876 68.4097 13.6548 7.2332 25.6267 161.6552 242.2964 165.8496 70.4079 94.9098 28.5958 89.9548 39.7220 93.6171 64.5243 136.7199 56.9660 39.0534 11.8655 71.3650 50.6944 19.0909 29.3809 86.3849 57.9478 109.5115 17.0638 158.4845 57.0232 113.2347 91.3365 45.3560
0.7493 0.7449 0.7488 0.7420 0.7199 0.7496 0.6929 0.7497 0.7399 0.7343 0.7040 0.7269 0.7149 0.7149 0.5712 0.5477 0.7320 0.3868 0.6484 0.7425 0.2773 0.7279 0.4038 0.6386 0.6760 0.7393 0.2035 0.7317 0.7305 0.1560 0.5233 0.6044 0.7499 0.7267 0.6933 0.7084 0.5635 0.7441 0.6870 0.7449 0.2628 0.6608 0.2432 0.6130 0.2806 0.7132 0.6702 0.7385 0.4243 0.2730 0.2120 0.2506 0.0822 0.5349 0.0569 0.3023 0.1783 0.3514 0.7494 0.5447 0.7477 0.7080 0.6002 0.2641 0.3870 0.2361 0.4558 0.7409 0.7498 0.5167 0.5007 0.3494 0.2474 0.7122 0.1457 0.1345 0.4049 0.6663 0.2046 0.7208 0.2742 0.7312 0.7481 0.7460 0.2902 0.5081 0.7210 0.4434 0.0422 0.6459 0.6992 0.4578 0.4420 0.7169 0.2949 0.5978 0.7485 0.5267 0.6613 0.7439 0.7328 0.0712 0.2900 0.0949 0.6432 0.2060 0.2918 0.5881 0.6582 0.7423 0.6315 0.7046 0.4255 0.6939 0.4771 0.3416 0.6709 0.7500 0.3125 0.4425 0.7363 0.6571 0.7492 0.6880 0.7495 0.7498 0.7362 0.7464 0.7490 0.6760 0.7450 0.6890 0.4398 0.2228 0.5067 0.4609 0.5860 0.7209 0.6101 0.5473 0.2809 0.2255 0.4565 0.7471 0.0413 0.0246 0.0386 0.1061 0.0672 0.7498 0.2658 0.7489 0.7495 0.7357 0.6935 0.7498 0.7424 0.7428 0.7329 0.7428 0.6053 0.6312 0.5251 0.7451 0.3672 0.3733 0.2454 0.2156 0.1595 0.2072 0.2033
0.8567 0.8538 0.8563 0.8519 0.8372 0.8569 0.8186 0.8569 0.8505 0.8468 0.8263 0.8419 0.8338 0.8338 0.7271 0.7077 0.8453 0.5579 0.7867 0.8522 0.4342 0.8425 0.5753 0.7795 0.8067 0.8501 0.3381 0.8451 0.8442 0.2699 0.6870 0.7534 0.8571 0.8417 0.8189 0.8293 0.7208 0.8533 0.8145 0.8538 0.4162 0.7958 0.3913 0.7601 0.4383 0.8326 0.8025 0.8496 0.5958 0.4289 0.3498 0.4008 0.1520 0.6970 0.1076 0.4642 0.3027 0.5200 0.8567 0.7053 0.8556 0.8291 0.7501 0.4178 0.5580 0.3820 0.6261 0.8512 0.8570 0.6814 0.6673 0.5178 0.3966 0.8319 0.2543 0.2371 0.5764 0.7998 0.3397 0.8378 0.4304 0.8447 0.8559 0.8545 0.4499 0.6738 0.8379 0.6143 0.0810 0.7848 0.8230 0.6281 0.6131 0.8351 0.4555 0.7483 0.8562 0.6899 0.7961 0.8531 0.8458 0.1329 0.4496 0.1733 0.7828 0.3416 0.4517 0.7406 0.7939 0.8521 0.7741 0.8267 0.5970 0.8193 0.6460 0.5092 0.8031 0.8571 0.4762 0.6135 0.8481 0.7930 0.8567 0.8152 0.8568 0.8570 0.8481 0.8548 0.8565 0.8067 0.8539 0.8159 0.6109 0.3645 0.6726 0.6310 0.7390 0.8378 0.7579 0.7074 0.4386 0.3680 0.6269 0.8552 0.0793 0.0480 0.0744 0.1918 0.1260 0.8570 0.4200 0.8564 0.8568 0.8477 0.8190 0.8570 0.8521 0.8524 0.8459 0.8525 0.7542 0.7739 0.6886 0.8539 0.5371 0.5437 0.3941 0.3548 0.2752 0.3433 0.3379
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
6 6 6 6 6 6 6 8 6 6 8 6 6 6 6 6 6 6 6 7 6 8 6 6 7 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 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
6394.5578 35384.0215 38533.5501
0.99999 0.00263 -0.00261 -0.00258 0.99987 0.01612 0.00265 -0.01611 0.99987
1
0.01354 0.00245 0.00225
0.28223 0.05100 0.04684
11.21 14.06 19.82 31.09 41.01 45.17 76.17 81.96 84.55 103.44 107.11 145.86 148.96 171.34 200.50 234.65 246.05 317.45 327.90 344.89 377.88 386.80 392.95 412.30 417.73 423.96 456.57 487.52 501.46 521.72 527.48 563.56 577.22 580.46 607.42 624.36 646.98 667.36 679.66 713.22 727.57 741.64 787.32 801.78 855.64 888.92 921.18 957.25 962.56 990.76 1018.52 1033.46 1120.00 1129.73 1160.92 1198.30 1202.00 1234.91 1275.74 1303.22 1327.45 1384.86 1407.65 1417.18 1427.35 1440.92 1443.93 1459.20 1462.41 1468.24 1507.03 1517.07 1524.89 1551.92 1554.22 1558.60 1588.92 1598.33 1612.27 1649.17 1650.55 1667.58 1676.84 1684.64 1705.31 1739.97 1746.84 1759.01 1783.69 1802.94 1817.22 1857.36 1861.08 1893.49 1899.84 1910.37 1942.15 1960.15 1961.76 1984.03 1997.93 2022.82 2033.52 2057.75 2066.56 2088.61 2091.75 2095.88 2114.46 2192.83 2230.78 2233.36 2239.28 2241.31 2249.22 2267.95 2282.48 2298.22 2302.27 2338.22 2345.80 2347.53 2347.89 2358.53 2365.69 2369.27 2370.95 2376.73 2385.84 2392.84 2393.13 2401.02 2414.07 2422.97 2464.43 2551.73 2568.91 2614.83 2619.35 2835.86 3786.13 4598.37 4603.93 4606.10 4606.52 4618.84 4628.78 4631.18 4660.75 4670.62 4677.19 4678.91 4679.36 4687.72 4703.99 4705.90 4707.23 4708.67 4722.57 4729.01 4777.94 4792.03 4804.88 4832.13 4834.71 4854.52 4859.27 4878.71 4899.26 4918.28 5600.45
0.536290
0.564634
0.565579
0.470271
-1259.259633
-1259.231289
-1259.230345
-1259.325652
3.196612D-04
MUNgauss
RevisionA2.1
retrievium
18-Feb-2021
DUDE Cc1ccc(c(c1)OCCOc2cccc(c2)CCNC(=O)CC#N)C(C)(C)C C11832393
RHF
6-31G(d)
(6D,10F)
C1
394.225643
|X|Y|Z|
52.920616 33.046001 134.828736
61.779173
16
|36.858105|
|12.614630|36.858105|
|7.543866|13.850132|36.858105|
|5.011770|7.937536|13.682415|36.858105|
|4.374358|6.696017|7.798061|13.768475|36.858105|
|5.014765|7.862180|6.896831|8.048290|13.489151|36.858105|
|7.570260|13.658865|8.025118|6.976420|7.821463|13.784211|36.858105|
|3.883117|5.193551|4.626417|5.297028|8.067668|14.052294|7.970759|73.516695|
|3.720408|4.538384|3.814929|4.001587|5.205467|7.950547|6.793629|24.228824|36.858105|
|2.873310|3.355518|2.989985|3.204323|4.062508|5.219966|4.443311|14.372028|12.613451|36.858105|
|2.653336|3.100038|2.845352|3.103026|3.917038|4.713067|3.948341|11.991575|8.079107|13.614568|73.516695|
|2.233291|2.547725|2.391640|2.606638|3.178257|3.588888|3.090940|8.344221|5.228710|7.991868|25.068413|36.858105|
|2.023907|2.268717|2.131077|2.299321|2.747482|3.072513|2.708826|6.958448|4.405056|6.704882|13.984254|13.761742|36.858105|
|1.769248|1.958044|1.864684|2.006988|2.342743|2.540765|2.273499|5.481826|3.340630|4.504301|9.250789|7.969157|13.697610|36.858105|
|1.686881|1.865138|1.795816|1.939307|2.242438|2.384468|2.135516|5.020256|2.977105|3.784857|8.212230|6.861456|7.894213|13.822156|36.858105|
|1.803045|2.011833|1.944401|2.114162|2.459862|2.603663|2.309003|5.473027|3.195969|3.974052|9.397705|7.891126|6.817622|7.936517|13.646595|36.858105|
|2.074243|2.352964|2.251999|2.464487|2.942234|3.185849|2.768964|6.943444|4.090138|5.259012|14.596961|13.677899|7.923569|6.920743|7.957084|13.788791|36.858105|
|1.667160|1.846633|1.808302|1.962735|2.234819|2.309252|2.071592|4.670704|2.664235|3.108963|7.009221|5.010665|4.423241|5.028256|7.546609|12.591184|7.576147|36.858105|
|1.596665|1.780492|1.774994|1.954011|2.217661|2.227265|1.975253|4.444927|2.449921|2.800023|6.107105|4.160217|3.770439|4.225617|5.770207|7.562238|5.647724|12.420611|36.858105|
|1.474894|1.628928|1.635236|1.787397|1.986053|1.973287|1.776151|3.838313|2.108983|2.337996|4.949759|3.204813|2.943326|3.238988|4.140843|4.986576|4.089641|7.649022|13.102106|53.358707|
|1.342011|1.466526|1.468130|1.589279|1.747946|1.744000|1.589205|3.373920|1.872998|2.073211|4.281497|2.763610|2.632235|2.961775|3.739826|4.148707|3.374363|5.864720|7.776013|19.254185|36.858105|
|1.299416|1.414858|1.408415|1.518630|1.673673|1.683561|1.538643|3.280119|1.839393|2.061271|4.213328|2.764245|2.718141|3.164511|4.050159|4.204940|3.307214|5.623623|6.810109|11.541047|15.931336|73.516695|
|1.255826|1.363343|1.372432|1.478177|1.602098|1.586357|1.459053|3.017886|1.668159|1.809139|3.676280|2.301732|2.186879|2.397458|2.886592|3.168639|2.731266|4.154543|5.009550|10.708097|12.450919|14.216966|36.858105|
|1.171396|1.259789|1.261214|1.345032|1.448806|1.445730|1.344221|2.743263|1.533188|1.660124|3.333281|2.080468|2.006007|2.210866|2.628250|2.803326|2.422220|3.547862|3.902007|7.154662|7.648995|11.978821|12.980544|36.858105|
|1.110630|1.186785|1.184496|1.255138|1.345667|1.348333|1.262828|2.551317|1.434663|1.549115|3.081374|1.913514|1.861086|2.049575|2.401318|2.517515|2.194403|3.087369|3.255324|5.552414|5.440506|9.405464|7.324900|16.802529|53.358707|
|3.229490|4.340651|4.934862|7.443048|12.339065|7.348463|4.931106|11.839652|4.485760|3.936867|7.067404|3.363188|2.906511|2.507360|2.423518|2.670777|3.171478|2.432577|2.487266|3.001335|1.918251|3.251481|1.745692|1.557569|1.952643|36.858105|
|2.879579|3.701115|4.494487|6.678467|7.469289|4.900606|3.825261|7.741423|3.304426|2.991493|5.428838|2.714354|2.405957|2.150042|2.115298|2.316815|2.647708|2.180487|2.281176|2.829309|1.821558|3.067169|1.686817|1.502524|1.883660|12.377524|36.858105|
|2.886296|3.706134|3.977423|5.274258|7.512003|6.054577|4.299641|11.288992|4.560879|4.263528|8.491752|4.061978|3.319185|2.859967|2.837292|3.262505|4.006327|2.977042|3.057863|3.618131|2.247550|3.759963|2.018145|1.773652|2.201036|12.349973|7.691792|36.858105|
|2.883966|3.703150|3.978523|5.281612|7.511399|6.038142|4.292092|11.269560|4.452258|4.132153|7.012333|3.424110|3.094144|2.654115|2.495842|2.659692|3.104137|2.368757|2.433445|2.898921|1.875382|3.228408|1.691718|1.516208|1.905470|12.352398|7.696648|7.529997|36.858105|
|17.540545|8.839536|5.872770|4.298614|3.929440|4.601905|6.739697|6.632676|3.686574|2.863617|4.582050|2.180958|2.008373|1.753242|1.654985|1.748003|1.999730|1.605190|1.534630|1.924211|1.293215|2.239385|1.207548|1.130400|1.462274|2.991793|2.655461|2.662634|2.782211|0.500000|
|17.539847|8.840386|5.885320|4.303482|3.929997|4.596451|6.720194|6.617427|3.712379|2.883623|4.801126|2.270486|2.043599|1.788042|1.712480|1.840143|2.121790|1.705910|1.617247|2.037565|1.362361|2.342690|1.275786|1.193341|1.542389|2.992732|2.658487|2.785588|2.659154|0.302195|0.500000|
|17.581795|8.846278|7.226187|4.733139|3.915890|4.163987|5.575128|5.854016|3.108219|2.494300|4.161867|2.008866|1.831401|1.621742|1.557438|1.662815|1.890532|1.554580|1.500715|1.903315|1.276532|2.193062|1.202796|1.123193|1.451256|2.985202|2.771056|2.657981|2.658312|0.301743|0.301735|0.500000|
|6.941873|8.933328|17.709325|8.918383|5.602571|4.964172|5.669983|6.521795|3.148506|2.559694|4.370433|2.113053|1.903441|1.689116|1.636404|1.764665|2.013075|1.660215|1.637016|2.075406|1.377465|2.347438|1.298374|1.197366|1.534818|4.057108|3.975669|3.369323|3.371239|0.151030|0.151532|0.219971|0.500000|
|4.111392|5.688873|9.031564|17.781168|8.957273|5.684531|5.011472|7.562492|3.328252|2.795946|4.897748|2.380275|2.118750|1.879899|1.833423|1.996012|2.289213|1.879108|1.898453|2.387837|1.562361|2.644353|1.463666|1.328551|1.685648|6.922301|7.852045|4.944448|4.957019|0.099930|0.100077|0.113510|0.219703|0.500000|
|7.092682|8.957824|5.701385|5.008196|5.593610|8.934641|17.751539|12.831308|7.687629|4.790092|7.265100|3.172998|2.807636|2.335620|2.169957|2.326364|2.790990|2.067064|1.940506|2.369217|1.566537|2.712595|1.434366|1.330045|1.707189|4.033270|3.199882|3.712778|3.706631|0.193568|0.192309|0.141603|0.124712|0.108562|0.500000|
|3.944678|4.684423|3.830685|3.877983|4.803671|7.120722|6.900292|16.513191|17.572572|8.925437|13.323216|4.943220|4.042529|3.152402|2.886497|3.166366|4.074087|2.685353|2.427695|2.874602|1.873992|3.253129|1.678189|1.547670|1.975053|4.041732|3.086780|4.260934|3.777927|0.106036|0.114456|0.090465|0.088434|0.089637|0.231307|0.500000|
|3.898456|4.588810|3.740319|3.775924|4.665659|6.921862|6.769730|16.521602|17.534553|8.960221|10.305177|4.257287|3.870556|3.018254|2.661775|2.777429|3.397978|2.346748|2.174325|2.579710|1.706491|2.998351|1.530976|1.418333|1.816999|3.945059|3.018637|3.787692|4.073716|0.112373|0.106272|0.089339|0.086604|0.087490|0.234048|0.299870|0.500000|
|2.705444|3.036142|2.675233|2.785596|3.374659|4.244524|3.897340|10.305545|8.952571|17.532261|16.532231|7.024819|6.718603|4.563792|3.728490|3.774659|4.755712|2.957794|2.613580|3.000788|1.985985|3.546182|1.737074|1.613499|2.064622|3.228213|2.562029|3.439991|3.381148|0.076063|0.076378|0.065381|0.064725|0.068217|0.121390|0.210958|0.222337|0.500000|
|2.684319|3.150312|2.880374|3.149284|4.021970|4.918328|4.065953|13.310542|8.913945|17.568072|16.507938|7.110159|6.800668|4.612527|3.766146|3.812470|4.805598|2.987526|2.773714|3.137923|2.052834|3.650812|1.787021|1.635001|2.073507|4.084543|3.094789|4.281676|4.642259|0.074964|0.073283|0.065587|0.068853|0.077344|0.117463|0.174702|0.210803|0.299930|0.500000|
|2.074448|2.315379|2.152785|2.304109|2.750388|3.128178|2.785074|7.147000|4.678138|7.404031|12.455190|8.864366|17.761721|8.925645|5.642273|4.926851|5.625148|3.541480|3.130135|3.449074|2.302013|4.228859|1.952054|1.807109|2.300560|2.860666|2.357860|3.136594|3.125681|0.057917|0.057846|0.051894|0.053318|0.058628|0.081248|0.114942|0.118895|0.223795|0.225088|0.500000|
|1.656019|1.815543|1.729882|1.849912|2.134209|2.305115|2.088214|4.894559|2.981290|3.901734|7.455396|5.667827|8.941498|17.712387|8.951728|5.643760|4.976354|4.096214|3.601990|3.918284|2.714492|5.250582|2.229949|2.087630|2.661916|2.272151|1.974608|2.523499|2.438219|0.045923|0.046337|0.042330|0.043797|0.048336|0.059771|0.077751|0.077028|0.112706|0.113656|0.216858|0.500000|
|1.540564|1.688798|1.635118|1.758291|2.003608|2.106200|1.906461|4.339229|2.550186|3.128565|6.513639|4.945484|5.626273|8.931671|17.710320|8.877003|5.652040|6.994264|5.693247|5.813896|4.079632|8.339239|3.085338|2.851404|3.556864|2.163990|1.927599|2.496498|2.229250|0.042044|0.043414|0.039786|0.041738|0.046557|0.053700|0.069001|0.064441|0.086433|0.087174|0.124239|0.215642|0.500000|
|2.191107|2.504833|2.410961|2.650323|3.162523|3.391695|2.935822|7.219871|4.130304|4.896472|13.588716|8.980539|5.663219|4.977208|5.636631|8.882884|17.717049|6.970242|5.450236|5.647262|3.333510|5.606853|2.762086|2.426080|2.979200|3.392871|2.832196|4.478299|3.169124|0.057871|0.062643|0.055517|0.059723|0.068328|0.081184|0.118465|0.093708|0.120258|0.121180|0.124242|0.107929|0.123782|0.500000|
|1.733901|1.918598|1.877536|2.029827|2.298411|2.376378|2.144836|4.747126|2.705606|3.075007|7.017915|4.734550|3.972565|4.214701|5.639337|8.888379|7.198549|17.543742|8.855739|9.498271|5.256462|8.418862|4.035717|3.460570|4.118921|2.471031|2.218302|3.060470|2.345712|0.046026|0.049646|0.044920|0.047909|0.053896|0.059372|0.077414|0.065715|0.080993|0.080247|0.090427|0.096922|0.142740|0.215486|0.500000|
|1.544135|1.689789|1.649769|1.771875|1.992434|2.064919|1.880987|4.135896|2.388022|2.769834|6.010098|4.219341|3.969663|4.720223|7.093114|8.891477|5.703920|17.577177|8.899331|9.553112|6.326200|11.733298|4.388725|3.924589|4.699166|2.142233|1.940962|2.549040|2.103518|0.041498|0.043971|0.040126|0.042355|0.047225|0.052493|0.067009|0.059432|0.074961|0.074155|0.090474|0.111725|0.211151|0.144147|0.302729|0.500000|
|1.525729|1.697376|1.691548|1.861300|2.112198|2.122237|1.882997|4.254338|2.350433|2.717933|5.771534|3.985971|3.831392|4.506357|6.202812|6.919381|5.045807|8.829322|17.637997|12.575486|7.311315|13.267366|4.687594|3.760408|4.322604|2.379269|2.187664|2.854599|2.388839|0.041012|0.042707|0.039865|0.043396|0.050313|0.051503|0.063778|0.058605|0.070950|0.076361|0.088925|0.109300|0.182265|0.127636|0.173750|0.212817|0.500000|
|1.705923|1.927302|1.937832|2.165477|2.484915|2.460904|2.144497|4.918572|2.645201|2.996207|6.623923|4.394158|3.820981|4.047586|5.142799|6.885977|5.964104|8.809594|17.587117|12.584385|5.813095|8.965374|4.282976|3.355777|3.866281|2.853895|2.609478|3.633059|2.759889|0.045309|0.047788|0.044509|0.049389|0.058589|0.057853|0.072382|0.064468|0.075798|0.082849|0.088623|0.095088|0.132455|0.168796|0.211876|0.173969|0.302889|0.500000|
|1.502355|1.661282|1.677847|1.836793|2.027668|1.996893|1.799377|3.836386|2.088958|2.273752|4.812690|3.026674|2.723919|2.904749|3.581317|4.374671|3.835354|6.306737|9.007203|26.096474|9.395999|10.872002|7.533019|4.980194|5.297210|2.249884|2.143326|2.733732|2.133207|0.039767|0.042419|0.039695|0.043575|0.050312|0.048706|0.058540|0.052028|0.059224|0.061870|0.065840|0.071786|0.099761|0.113006|0.181404|0.156262|0.182033|0.228035|0.500000|
|1.216969|1.322891|1.339232|1.447449|1.564414|1.536896|1.410406|2.912649|1.597773|1.726275|3.472502|2.159239|2.066645|2.256501|2.667589|2.877021|2.516821|3.607455|4.483114|8.852797|8.961007|11.969101|17.557578|9.145698|8.318221|1.716836|1.676128|1.969179|1.672652|0.032538|0.034184|0.032473|0.035280|0.040038|0.038364|0.044365|0.040895|0.045889|0.047776|0.051678|0.058824|0.079019|0.070434|0.096080|0.103250|0.121729|0.110929|0.175169|0.500000|
|1.292261|1.403510|1.416876|1.525745|1.646875|1.624611|1.496341|3.068863|1.689489|1.813229|3.701516|2.285431|2.133217|2.293530|2.733989|3.080866|2.728179|4.046553|4.764333|10.157867|8.719876|10.438690|17.588310|9.151302|8.354289|1.789501|1.736722|2.082020|1.710529|0.034351|0.036556|0.034439|0.037291|0.042043|0.040740|0.047532|0.042926|0.048172|0.049410|0.052961|0.058770|0.079161|0.078519|0.115035|0.114836|0.117490|0.118218|0.236559|0.302581|0.500000|
|2.919158|3.720020|4.642267|6.778546|6.730396|4.556704|3.714811|7.025442|3.089547|2.777612|5.133371|2.571579|2.258629|2.034039|2.027067|2.245451|2.560205|2.150034|2.243455|2.824224|1.814460|3.029370|1.696970|1.510963|1.894189|8.689221|17.554310|6.976615|5.523458|0.073269|0.075645|0.079112|0.116950|0.238657|0.086267|0.082725|0.078078|0.066865|0.077873|0.060973|0.051771|0.051516|0.077464|0.061621|0.053215|0.059035|0.071198|0.060170|0.046731|0.048985|0.500000|
|2.483770|3.079002|3.581125|4.846804|5.471744|4.038009|3.222586|6.816745|3.008694|2.838462|5.230115|2.694780|2.411266|2.187376|2.169906|2.370546|2.664891|2.248921|2.408013|2.988307|1.918171|3.222636|1.773814|1.567302|1.955334|8.845648|17.556910|7.120007|7.118781|0.064490|0.064555|0.066521|0.090125|0.151654|0.077432|0.077823|0.076321|0.067887|0.082731|0.065122|0.055888|0.055228|0.078523|0.062946|0.055484|0.064575|0.077288|0.062831|0.049343|0.050577|0.302556|0.500000|
|2.915808|3.715271|4.638423|6.778245|6.723576|4.549684|3.709512|7.021217|3.065219|2.751665|4.854131|2.437344|2.206133|1.979140|1.929824|2.079633|2.348210|1.954738|2.034284|2.540481|1.658241|2.812171|1.544194|1.387672|1.749789|8.686419|17.554800|5.520908|6.984818|0.075430|0.073274|0.079070|0.116896|0.239301|0.086166|0.079137|0.080178|0.066472|0.079678|0.060911|0.051096|0.049184|0.068777|0.054978|0.048913|0.054710|0.063604|0.053183|0.042740|0.043992|0.300605|0.302628|0.500000|
|2.922885|3.716700|3.761454|4.686115|6.768798|6.547881|4.564737|14.359173|5.727368|5.511252|11.642572|5.200916|4.015194|3.320998|3.247924|3.788520|4.946739|3.311747|3.288751|3.779964|2.340040|3.947219|2.067487|1.824440|2.266603|8.690451|5.530836|17.649113|6.796611|0.075691|0.079483|0.073291|0.087780|0.116642|0.113137|0.145946|0.124033|0.117283|0.149971|0.104178|0.079703|0.077418|0.154386|0.094361|0.077817|0.085017|0.107917|0.078248|0.055484|0.058926|0.141115|0.144316|0.122329|0.500000|
|2.486494|3.079252|3.309291|4.236300|5.475332|4.579134|3.475834|8.744672|3.812830|3.787766|7.625555|3.917198|3.277537|2.906677|2.931183|3.363829|3.987164|3.118574|3.344326|3.936643|2.420126|4.028100|2.161730|1.874509|2.308092|8.788490|7.140346|17.523248|6.907051|0.064542|0.066791|0.064507|0.080520|0.115925|0.085833|0.098612|0.090425|0.086826|0.108823|0.084949|0.071387|0.072243|0.121369|0.087556|0.073685|0.087313|0.113563|0.082561|0.059124|0.061723|0.175938|0.219904|0.143992|0.301585|0.500000|
|2.950131|3.763569|4.110699|5.365186|6.869211|5.540911|4.203027|9.539754|4.104975|3.754261|7.598835|3.667896|2.986073|2.619030|2.649883|3.094646|3.763083|2.917735|2.978667|3.614560|2.237507|3.697035|2.037010|1.789350|2.220339|8.761853|6.990571|17.533960|5.477041|0.074006|0.080181|0.076200|0.097945|0.142327|0.100405|0.112717|0.095588|0.086806|0.100948|0.077853|0.064321|0.065400|0.121498|0.085606|0.069582|0.075737|0.097853|0.077393|0.054969|0.059171|0.209244|0.173895|0.141459|0.301363|0.301403|0.500000|
|2.946741|3.759383|4.112619|5.376500|6.868519|5.523595|4.193577|9.529998|3.975498|3.606726|5.942631|2.932122|2.718262|2.362063|2.212821|2.323706|2.660495|2.089963|2.140195|2.588714|1.697431|2.934110|1.546246|1.397383|1.766247|8.755555|6.983771|5.475269|17.539261|0.080004|0.073886|0.076229|0.098033|0.142875|0.100206|0.094629|0.106373|0.084807|0.111836|0.077538|0.061293|0.055576|0.075050|0.057530|0.052284|0.058682|0.066346|0.052926|0.042598|0.043386|0.141411|0.173545|0.209137|0.139009|0.141144|0.122578|0.500000|
|2.484950|3.077393|3.309680|4.239493|5.473807|4.571429|3.471646|8.734485|3.748201|3.694137|6.495532|3.333559|3.059227|2.690271|2.557412|2.711229|3.091931|2.435717|2.567759|3.051954|1.970426|3.390801|1.772109|1.576570|1.972281|8.782865|7.139959|6.900447|17.529715|0.066724|0.064482|0.064511|0.080549|0.116115|0.085731|0.090403|0.095345|0.085587|0.116371|0.084664|0.068877|0.063923|0.086826|0.066209|0.059965|0.070781|0.081680|0.062175|0.049043|0.049555|0.143932|0.219679|0.176156|0.168955|0.208112|0.141114|0.301427|0.500000|
|2.920136|3.713387|3.762222|4.691652|6.770645|6.528379|4.555554|14.330102|5.510346|5.227909|8.417970|3.994730|3.621731|2.999550|2.746166|2.898029|3.448661|2.505291|2.523885|2.956625|1.915169|3.324973|1.709354|1.538437|1.936799|8.700041|5.534672|6.807684|17.644337|0.079424|0.075533|0.073294|0.087819|0.116867|0.112907|0.122007|0.138411|0.114217|0.173066|0.103686|0.076157|0.067136|0.095740|0.068422|0.061719|0.069130|0.078849|0.059822|0.046660|0.047777|0.122411|0.144363|0.141202|0.200470|0.169321|0.139141|0.301480|0.301804|0.500000|
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