Version2.1
2020-12-17T04:29:17Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
03-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCOc1ccc(cc1)NC[C@@H]2[C@@H](C(=O)N2c3ccc(cc3)OCC)Oc4ccc(cc4)Cl C09681341
RHF
6-31G(d)
(6D,7F)
CCOc1ccc(cc1)NC[C@@H]2[C@@H](C(=O)N2c3ccc(cc3)OCC)Oc4ccc(cc4)Cl
C01[X(C26H27Cl1N2O4)]
174
C1
553
CCOc1ccc(cc1)NC[C@@H]1[C@H](Oc2ccc(cc2)Cl)C(=O)N1c1ccc(cc1)OCC
CCOc1ccc(cc1)NC[C@@H]1[C@H](Oc2ccc(cc2)Cl)C(=O)N1c1ccc(cc1)OCC
CCOc1ccc(NC[C@@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2c4ccc(OCC)cc4)cc1
InChIKey=YUSBHZGUVILNGL-RPBOFIJWSA-N
InChI=1S/C26H27ClN2O4/c1-3-31-21-13-7-19(8-14-21)28-17-24-25(33-23-11-5-18(27)6-12-23)26(30)29(24)20-9-15-22(16-10-20)32-4-2/h5-16,24-25,28H,3-4,17H2,1-2H3/t24-,25+/m1/s1
InChI=1/C26H27ClN2O4/c1-3-31-21-13-7-19(8-14-21)28-17-24-25(33-23-11-5-18(27)6-12-23)26(30)29(24)20-9-15-22(16-10-20)32-4-2/h5-16,24-25,28H,3-4,17H2,1-2H3/t24-,25+/m1/s1
CCOc1ccc(cc1)NC[C@@H]2[C@@H](C(=O)N2c3ccc(cc3)OCC)Oc4ccc(cc4)Cl
C01[X(C26H27Cl1N2O4)]
174
C01
553
CCOc1ccc(cc1)NC[C@@H]1[C@H](Oc2ccc(cc2)Cl)C(=O)N1c1ccc(cc1)OCC
CCO[C]1[CH][CH][C]([CH][CH]1)NC[C@@H]1[C@H](O[C]2[CH][CH][C]([CH][CH]2)Cl)C(=O)N1[C]1[CH][CH][C]([CH][CH]1)OCC
CCO[C]1[CH][CH][C]([CH][CH]1)NC[C@@H]2[C@H](O[C]3[CH][CH][C](Cl)[CH][CH]3)C(=O)N2[C]4[CH][CH][C]([CH][CH]4)OCC
InChIKey=YUSBHZGUVILNGL-RPBOFIJWSA-N
InChI=1S/C26H27ClN2O4/c1-3-31-21-13-7-19(8-14-21)28-17-24-25(33-23-11-5-18(27)6-12-23)26(30)29(24)20-9-15-22(16-10-20)32-4-2/h5-16,24-25,28H,3-4,17H2,1-2H3/t24-,25+/m1/s1
InChI=1/C26H27ClN2O4/c1-3-31-21-13-7-19(8-14-21)28-17-24-25(33-23-11-5-18(27)6-12-23)26(30)29(24)20-9-15-22(16-10-20)32-4-2/h5-16,24-25,28H,3-4,17H2,1-2H3/t24-,25+/m1/s1
3225.2969427023
-1868.0930861
1-A
27195.0895
123
430
553
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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10.99794
-3.6470 3.6391 1.6150
5.3992
|XX|YY|ZZ|XY|XZ|YZ|
-192.5983 -207.7958 -200.6594 0.2147 -1.1418 -13.2063
|XX|YY|ZZ|XY|XZ|YZ|
7.7529 -7.4447 -0.3082 0.2147 -1.1418 -13.2063
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-270.9029 138.4114 -3.8818 -50.3505 103.5261 51.3515 -10.7471 10.7480 -55.4699 -1.3460
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-18408.0774 -15555.7304 -739.9240 494.1935 -235.6819 -121.2452 -483.3274 27.5704 -12.5710 -6454.9899 -3398.6456 -2810.3470 16.0925 57.9329 59.8297
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12.6752 15.7650 22.3165 23.6355 28.2281 33.8068 43.9851 51.6692 54.7027 71.6801 83.2355 93.4309 105.8586 114.5078 115.8600 152.2462 157.0071 174.2706 183.8696 189.0329 200.2548 219.2371 236.3760 246.4902 277.3032 277.4265 320.5454 329.7356 358.8072 366.2759 387.6152 400.0473 409.9087 414.6765 431.4564 463.9336 465.7834 466.4632 479.0422 490.6951 509.5603 553.3619 567.2103 579.9423 584.4034 596.0508 608.8288 650.6227 692.3506 695.6356 701.7231 714.1603 723.5443 752.3834 786.6660 790.3549 793.3761 832.0562 856.6683 890.1161 897.7581 899.1154 899.5391 919.0890 923.7482 927.2262 935.2551 936.8188 945.2330 955.7824 960.7016 983.5678 1014.2898 1014.6900 1040.7631 1048.9197 1055.4162 1080.7487 1082.9506 1102.5592 1104.7244 1108.1082 1109.3106 1110.7224 1132.5631 1170.0698 1170.6687 1191.1330 1195.2137 1198.7226 1204.8913 1206.1178 1211.2160 1239.4198 1251.0542 1254.3472 1263.2839 1272.6611 1288.0154 1299.1413 1300.8583 1301.3400 1303.4738 1305.2210 1308.7845 1315.5965 1360.6157 1391.1572 1396.6839 1401.0360 1413.1502 1422.7675 1431.3098 1432.0988 1436.1086 1451.5252 1465.9078 1468.3188 1487.6771 1542.6920 1545.0753 1545.6803 1551.2981 1569.8788 1575.1712 1583.6237 1585.5036 1590.7328 1599.8804 1629.0528 1629.2050 1645.0055 1645.2546 1665.6775 1673.9916 1676.8310 1678.5862 1682.4384 1699.5664 1703.4811 1780.3603 1781.6703 1788.4983 1806.9167 1829.7992 1834.3703 2017.9053 3193.0484 3196.3581 3199.6614 3215.7720 3217.1340 3233.3524 3237.9715 3254.0235 3266.0444 3276.2087 3281.1195 3283.0286 3294.6627 3296.6732 3357.2356 3376.8787 3385.3543 3386.9257 3391.2386 3392.4178 3397.9833 3405.4561 3405.9317 3408.9092 3414.0109 3424.8315 3807.5357
5.5140 6.2441 4.1823 3.9779 4.8208 3.7307 4.3425 4.1359 6.1928 6.4580 5.0881 5.9088 4.9145 1.8073 1.9391 5.3123 4.9009 6.0120 4.8273 4.8559 5.3372 3.2533 6.2931 5.6148 1.1634 1.1799 6.7424 4.9917 5.6211 4.3334 5.4054 4.7616 4.7594 5.5795 6.1494 3.2032 3.0713 3.1201 4.6710 5.2714 4.9793 3.6656 4.3562 2.5886 2.6778 2.6709 5.0603 4.7525 6.0282 7.0262 6.3501 3.6472 2.3495 4.1838 3.7267 3.7247 3.6502 3.7685 3.9686 5.0670 4.4239 1.1396 1.1292 2.2839 1.6108 1.2612 1.6514 1.9293 1.7918 1.6333 2.0486 2.3403 2.3051 2.3401 2.0832 2.0407 1.3668 1.3573 1.3269 1.3592 1.3351 2.6521 2.6048 3.3493 2.0658 3.2693 3.1432 3.7594 2.1408 2.9383 2.1016 2.9097 2.2618 2.3476 2.7167 2.4818 2.7740 2.5491 2.5935 1.8984 1.5190 1.5194 1.2344 1.2383 1.4184 2.3047 1.7044 1.9694 1.7500 3.2235 1.7028 3.9183 1.0977 1.0979 5.6596 1.2987 1.3983 1.3471 1.3754 1.7573 1.2333 1.2419 1.6094 2.7193 2.9058 1.6740 1.4828 1.9363 2.8961 1.0410 1.0413 1.0567 1.0565 1.1540 1.6591 1.5912 1.2851 1.2691 2.0920 2.1755 6.7572 6.5349 5.3730 5.4147 5.5528 5.6497 12.5805 1.0700 1.0554 1.0551 1.0379 1.0381 1.1092 1.1094 1.0873 1.0873 1.0949 1.1023 1.1023 1.1051 1.1052 1.0902 1.0904 1.0889 1.0906 1.0950 1.0918 1.0916 1.0940 1.0965 1.0935 1.0962 1.0950 1.0751
0.0005 0.0009 0.0012 0.0013 0.0023 0.0025 0.0049 0.0065 0.0109 0.0195 0.0208 0.0304 0.0324 0.0140 0.0153 0.0725 0.0712 0.1076 0.0962 0.1022 0.1261 0.0921 0.2072 0.2010 0.0527 0.0535 0.4082 0.3198 0.4264 0.3425 0.4785 0.4490 0.4712 0.5653 0.6745 0.4062 0.3926 0.4000 0.6315 0.7478 0.7617 0.6613 0.8257 0.5130 0.5388 0.5591 1.1051 1.1853 1.7025 2.0032 1.8423 1.0960 0.7247 1.3954 1.3588 1.3709 1.3537 1.5372 1.7160 2.3654 2.1007 0.5428 0.5383 1.1367 0.8098 0.6388 0.8511 0.9976 0.9432 0.8791 1.1140 1.3339 1.3972 1.4196 1.3295 1.3229 0.8970 0.9341 0.9168 0.9735 0.9600 1.9187 1.8886 2.4345 1.5612 2.6371 2.5380 3.1426 1.8019 2.4876 1.7976 2.4939 1.9550 2.1247 2.5052 2.3007 2.6083 2.4326 2.5350 1.8878 1.5145 1.5160 1.2357 1.2429 1.4315 2.3502 1.8591 2.2456 2.0114 3.7280 2.0035 4.6732 1.3250 1.3266 6.8772 1.6122 1.7703 1.7111 1.7935 2.4641 1.7347 1.7481 2.2820 3.9486 4.2479 2.4735 2.1962 2.8867 4.3676 1.6278 1.6285 1.6848 1.6849 1.8864 2.7393 2.6360 2.1335 2.1166 3.5602 3.7194 12.6193 12.2221 10.1262 10.4159 10.9539 11.2009 30.1821 6.4275 6.3527 6.3645 6.3237 6.3301 6.8322 6.8529 6.7832 6.8332 6.9239 6.9916 7.0002 7.0678 7.0772 7.2397 7.3260 7.3526 7.3709 7.4198 7.4029 7.4260 7.4753 7.4940 7.4869 7.5277 7.5671 9.1829
0.2073 0.0827 0.5234 0.4476 1.3331 0.3393 0.6629 0.8966 1.5485 0.1175 1.0742 1.4508 1.0939 1.4422 1.1229 0.2041 1.0160 3.9727 0.7245 3.0028 0.7306 7.2749 1.2169 4.6432 0.8037 0.6007 2.1787 2.2107 1.6282 3.8768 4.0635 12.5586 3.7014 2.6517 1.5646 0.8202 0.0426 0.1512 2.0707 1.7124 3.3556 41.3241 11.8252 4.8219 11.8414 4.5978 6.3576 14.7061 21.8403 1.2433 5.6661 53.5695 85.2084 21.0806 2.9440 1.6631 9.2215 3.4702 12.0906 7.5591 16.4351 5.8626 3.9370 2.8381 11.3966 12.1883 13.0932 31.2437 71.9273 67.1822 16.4359 49.9530 12.7823 17.9454 11.5161 12.2835 0.6476 0.3845 0.0875 0.6292 0.3503 1.7010 0.2602 29.1514 8.1731 70.5175 26.0267 57.4944 3.6578 81.5528 11.6202 56.6341 9.7667 1.4774 67.5119 50.2703 21.0295 10.8781 6.8131 24.8790 6.8475 5.2491 11.3558 10.1381 20.1586 92.0669 184.7581 283.5411 203.7217 320.2850 337.8708 372.9909 0.9889 1.0891 129.5163 1.2134 8.6064 0.8782 5.7140 279.5568 17.1033 2.2694 11.1272 2.6635 80.8524 53.7846 153.4599 48.1459 5.9475 3.6688 3.3820 3.9218 3.9293 39.3876 134.2829 335.7241 69.4046 37.2807 388.1249 307.0166 7.9357 24.8102 15.4603 27.9554 2.4444 2.8374 673.3214 24.8812 33.0681 29.5443 32.6515 32.6821 42.3383 39.8800 5.7214 26.3906 40.9508 40.1782 39.0520 48.6993 46.7822 19.1726 23.2625 26.3629 7.5346 10.4142 6.7828 3.2461 11.9355 4.5547 13.0390 2.1752 0.3299 30.4217
2.5597 0.8735 5.5088 3.8411 0.7262 5.0835 2.5079 2.3487 2.2027 1.6815 1.0236 0.3220 0.3735 0.6364 1.4116 0.3053 0.0938 0.7500 0.4459 1.5162 0.3316 0.7230 2.0100 1.4042 0.0167 0.0261 1.3715 0.9724 0.9087 3.9215 2.1933 3.7443 1.6453 5.8447 4.8862 0.3652 0.0913 0.1009 2.3926 4.5591 0.5580 0.8875 1.2889 0.3303 0.4907 0.5991 0.4367 2.7127 5.7100 6.7048 7.3073 3.5541 4.4480 9.5780 2.4749 3.0939 3.3914 2.7962 9.1133 4.9147 12.3307 1.3002 0.8988 26.1073 12.6969 1.5207 12.9806 8.5848 6.9925 2.7225 6.7408 27.9538 4.0855 3.6338 5.6086 3.3248 4.4145 1.2844 0.4013 0.3781 0.7853 0.1077 0.6829 1.3740 8.6603 20.3198 5.5160 8.4136 1.3261 7.3315 5.2903 10.0614 1.0619 2.0337 13.8596 5.4391 1.6094 1.3235 0.5959 22.4323 1.5025 1.3125 3.4680 3.7542 5.0862 5.9053 12.1228 2.5311 3.2163 26.3558 6.6936 10.7523 13.8565 14.6200 40.5428 0.8745 6.2481 1.6142 27.5341 5.7270 0.5266 0.4777 6.9756 0.7845 60.6167 31.7136 7.2290 9.0021 1.1660 23.6150 23.2795 19.1276 19.2825 4.6523 7.7426 6.5296 2.6052 2.5882 21.0624 11.3491 9.1833 4.4093 2.4778 49.4940 270.6389 96.3508 37.1898 48.7689 49.2788 40.8579 153.2707 164.9053 57.0598 58.9553 33.2549 62.2243 68.1879 87.1260 91.0355 47.5917 47.8921 65.1837 40.4895 38.6169 59.4667 131.6775 108.0876 70.8496 106.2819 105.7988 90.0954 122.8078 63.8279 119.5139
0.7500 0.7384 0.7426 0.7499 0.7495 0.7452 0.7433 0.7413 0.7497 0.7124 0.7424 0.7492 0.3604 0.7353 0.7101 0.6230 0.5375 0.1142 0.4398 0.3866 0.7228 0.2094 0.2415 0.4082 0.6522 0.1824 0.6837 0.6017 0.7491 0.3011 0.6274 0.6657 0.6512 0.3603 0.5897 0.4532 0.6303 0.7191 0.7317 0.2928 0.4939 0.7493 0.7085 0.1942 0.6613 0.6506 0.2267 0.3504 0.6772 0.7486 0.7464 0.4262 0.6284 0.1317 0.5036 0.5147 0.5130 0.5335 0.1146 0.2259 0.3957 0.7363 0.6618 0.1266 0.0272 0.6864 0.1414 0.1622 0.5875 0.1445 0.2271 0.1516 0.7331 0.7375 0.4081 0.1552 0.7489 0.7499 0.7210 0.6016 0.7405 0.6146 0.6318 0.0961 0.7497 0.1921 0.6252 0.6362 0.6813 0.1261 0.1900 0.1432 0.6496 0.6346 0.0931 0.2837 0.6327 0.5614 0.6776 0.1304 0.6428 0.7482 0.6966 0.7089 0.0826 0.5849 0.6672 0.0878 0.4391 0.1360 0.4660 0.2526 0.7498 0.7487 0.1020 0.7496 0.1622 0.7322 0.4675 0.1380 0.5131 0.7246 0.3789 0.3538 0.2257 0.5276 0.2043 0.5610 0.6716 0.7495 0.7500 0.7171 0.7169 0.7326 0.6028 0.3018 0.6017 0.6253 0.6121 0.1484 0.7299 0.7212 0.7379 0.5319 0.4181 0.3506 0.3914 0.1245 0.2047 0.2403 0.0125 0.0126 0.7498 0.7495 0.6635 0.3471 0.0881 0.7444 0.7411 0.7497 0.7495 0.4751 0.4623 0.7299 0.5835 0.2407 0.3762 0.6576 0.1294 0.1635 0.1795 0.1231 0.1770 0.2288
0.8571 0.8495 0.8523 0.8571 0.8568 0.8540 0.8528 0.8515 0.8570 0.8321 0.8522 0.8566 0.5298 0.8475 0.8304 0.7677 0.6992 0.2050 0.6109 0.5576 0.8391 0.3464 0.3890 0.5798 0.7895 0.3085 0.8121 0.7513 0.8566 0.4628 0.7710 0.7993 0.7887 0.5298 0.7419 0.6237 0.7732 0.8366 0.8450 0.4530 0.6612 0.8567 0.8294 0.3252 0.7961 0.7883 0.3696 0.5189 0.8075 0.8562 0.8548 0.5976 0.7718 0.2327 0.6699 0.6796 0.6781 0.6958 0.2056 0.3685 0.5670 0.8481 0.7965 0.2247 0.0530 0.8140 0.2477 0.2791 0.7401 0.2525 0.3701 0.2632 0.8460 0.8489 0.5797 0.2687 0.8564 0.8571 0.8379 0.7512 0.8509 0.7613 0.7744 0.1754 0.8570 0.3223 0.7693 0.7777 0.8104 0.2240 0.3194 0.2506 0.7876 0.7764 0.1703 0.4420 0.7751 0.7191 0.8078 0.2307 0.7826 0.8560 0.8212 0.8297 0.1526 0.7381 0.8003 0.1615 0.6102 0.2395 0.6357 0.4033 0.8570 0.8563 0.1852 0.8569 0.2792 0.8454 0.6371 0.2426 0.6782 0.8403 0.5496 0.5227 0.3683 0.6908 0.3393 0.7188 0.8035 0.8568 0.8571 0.8353 0.8351 0.8457 0.7522 0.4637 0.7513 0.7695 0.7594 0.2585 0.8439 0.8380 0.8492 0.6944 0.5896 0.5192 0.5626 0.2215 0.3399 0.3876 0.0247 0.0249 0.8570 0.8568 0.7977 0.5154 0.1620 0.8535 0.8513 0.8569 0.8568 0.6442 0.6323 0.8439 0.7370 0.3880 0.5467 0.7935 0.2291 0.2810 0.3044 0.2193 0.3008 0.3724
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
6 6 8 6 6 6 6 6 6 7 6 6 1 6 1 6 8 7 6 6 6 6 6 6 8 6 6 8 6 6 6 6 6 6 17 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 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 15.99491 14.00307 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 34.96885 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
22944.9906 27449.2033 49060.4169
0.99551 0.09468 0.00068 -0.09467 0.99549 -0.00562 -0.00121 0.00553 0.99998
1
0.00377 0.00316 0.00177
0.07866 0.06575 0.03679
18.24 22.68 32.11 34.01 40.61 48.64 63.28 74.34 78.70 103.13 119.76 134.43 152.31 164.75 166.70 219.05 225.90 250.74 264.55 271.98 288.12 315.43 340.09 354.64 398.98 399.15 461.19 474.42 516.24 526.99 557.69 575.58 589.77 596.63 620.77 667.50 670.16 671.14 689.23 706.00 733.14 796.16 816.09 834.41 840.83 857.58 875.97 936.10 996.14 1000.86 1009.62 1027.52 1041.02 1082.51 1131.84 1137.14 1141.49 1197.14 1232.55 1280.68 1291.67 1293.63 1294.24 1322.36 1329.07 1334.07 1345.62 1347.87 1359.98 1375.16 1382.24 1415.13 1459.34 1459.91 1497.43 1509.16 1518.51 1554.96 1558.12 1586.34 1589.45 1594.32 1596.05 1598.08 1629.51 1683.47 1684.33 1713.77 1719.65 1724.69 1733.57 1735.33 1742.67 1783.25 1799.99 1804.73 1817.58 1831.08 1853.17 1869.17 1871.65 1872.34 1875.41 1877.92 1883.05 1892.85 1957.62 2001.56 2009.52 2015.78 2033.21 2047.05 2059.34 2060.47 2066.24 2088.42 2109.11 2112.58 2140.44 2219.59 2223.02 2223.89 2231.97 2258.71 2266.32 2278.48 2281.19 2288.71 2301.87 2343.84 2344.06 2366.80 2367.15 2396.54 2408.50 2412.59 2415.11 2420.65 2445.30 2450.93 2561.54 2563.43 2573.25 2599.75 2632.67 2639.25 2903.32 4594.08 4598.85 4603.60 4626.78 4628.74 4652.07 4658.72 4681.81 4699.11 4713.73 4720.80 4723.55 4740.28 4743.18 4830.31 4858.58 4870.77 4873.03 4879.24 4880.93 4888.94 4899.69 4900.38 4904.66 4912.00 4927.57 5478.19
0.523309
0.552518
0.553462
0.456601
-1867.569777
-1867.540569
-1867.539624
-1867.636485
3.248734D-04
MUNgauss
RevisionA2.0
retrievium
17-Dec-2020
DUDE CCOc1ccc(cc1)NC[C@@H]2[C@@H](C(=O)N2c3ccc(cc3)OCC)Oc4ccc(cc4)Cl C09681341
RHF
6-31G(d)
(6D,10F)
C1
466.165935
|X|Y|Z|
120.119811 110.523978 23.468554
67.793152
25
|36.858105|
|12.571408|36.858105|
|8.083851|13.578311|73.516695|
|5.226805|7.986325|25.024456|36.858105|
|4.080642|5.243931|14.531818|13.647513|36.858105|
|3.197965|3.980022|9.406455|7.924355|13.886800|36.858105|
|2.961247|3.761725|8.140577|6.779215|7.882660|13.601606|36.858105|
|3.329055|4.487003|9.199192|7.911606|6.912037|8.002831|13.798134|36.858105|
|4.393763|6.683897|13.957390|13.824952|7.981267|6.910401|7.871299|13.637875|36.858105|
|2.428804|2.947631|6.082936|4.514692|5.175722|7.907643|13.498867|7.715001|5.094334|53.358707|
|2.210588|2.663342|5.230504|3.712217|3.900430|5.101430|7.716569|6.547662|4.423899|17.968648|36.858105|
|1.893179|2.211042|4.305054|2.923946|3.128615|3.957721|5.086445|4.338202|3.295054|10.727535|12.504985|36.858105|
|1.866827|2.165531|4.243898|2.866056|3.113985|3.945444|4.859246|4.060782|3.160585|9.907245|8.871538|17.587137|0.500000|
|1.744188|2.002866|3.902217|2.596811|2.817570|3.502637|4.178454|3.554307|2.833935|8.099209|7.259682|12.284178|0.238621|36.858105|
|1.646425|1.867708|3.652191|2.399449|2.640260|3.254711|3.694353|3.115907|2.556285|6.883528|5.517142|8.595157|0.219138|17.579155|0.500000|
|1.623180|1.855104|3.529498|2.308020|2.418572|2.881026|3.442026|3.148805|2.562405|6.099676|5.940229|9.086518|0.184389|12.421607|0.242400|36.858105|
|1.497238|1.692939|3.188106|2.049535|2.128584|2.472984|2.875619|2.692153|2.256988|4.821509|4.417694|5.798671|0.131440|7.549967|0.177755|16.007596|73.516695|
|1.722289|1.989961|3.776011|2.495859|2.585455|3.096614|3.837148|3.566031|2.831903|6.917469|7.573637|13.005927|0.247239|9.194256|0.191514|14.042193|14.483813|53.358707|
|1.663263|1.914564|3.566557|2.322296|2.347922|2.723627|3.327776|3.256982|2.658372|5.546363|5.690319|7.274916|0.176685|5.482365|0.129903|7.528913|10.823572|18.419985|36.858105|
|1.530992|1.743014|3.202001|2.046408|2.046211|2.316259|2.755897|2.756120|2.325932|4.390195|4.220927|4.959795|0.122262|4.359626|0.106351|6.229038|10.797810|10.651966|13.642857|36.858105|
|1.464572|1.655733|3.004200|1.893684|1.871218|2.076594|2.430489|2.478989|2.146320|3.733962|3.428511|3.804099|0.098756|3.345060|0.084491|4.306269|7.602582|7.029651|7.938006|13.856078|36.858105|
|1.504009|1.701650|3.076716|1.935103|1.901171|2.096459|2.447529|2.519217|2.197141|3.702996|3.336367|3.606487|0.097680|3.042042|0.077978|3.654140|6.171799|6.175561|6.825467|7.904387|13.664542|36.858105|
|1.628035|1.859181|3.393583|2.161695|2.133904|2.381757|2.819308|2.882306|2.469146|4.316715|3.931516|4.255319|0.119399|3.355585|0.085910|3.870854|6.179978|7.009825|7.900028|6.867665|7.960319|13.778883|36.858105|
|1.721379|1.986317|3.689775|2.400492|2.408922|2.771204|3.376228|3.352824|2.757676|5.459501|5.319997|6.167360|0.171870|4.408573|0.109808|5.124076|7.602914|10.714904|13.800534|7.959237|6.916037|7.931438|13.691310|36.858105|
|1.413781|1.582964|2.832836|1.754946|1.712588|1.856593|2.126195|2.206771|1.974338|3.138462|2.726436|2.876864|0.078739|2.504028|0.065193|2.920542|5.048422|4.676849|4.605025|5.289906|8.190824|14.122648|7.862889|5.191212|73.516695|
|1.417223|1.579629|2.814503|1.730487|1.681978|1.805310|2.044762|2.131422|1.935618|2.968053|2.511876|2.603340|0.072883|2.250829|0.059253|2.527239|4.307839|4.032141|3.774200|3.974010|5.244680|7.981486|6.687998|4.494894|24.104404|36.858105|
|1.303479|1.436337|2.540567|1.541956|1.495015|1.586146|1.770031|1.847411|1.707383|2.538473|2.108402|2.170460|0.060456|1.930508|0.051180|2.152267|3.738857|3.317853|2.970691|3.197264|4.085340|5.229880|4.396416|3.334257|14.368110|12.573752|36.858105|
|1.840143|2.119053|4.165276|2.787704|3.055952|3.824865|4.504916|3.770652|3.015308|8.426945|6.745415|7.708649|0.163526|13.707789|0.258462|7.582285|10.453310|8.229785|4.204460|3.571655|2.853684|2.609737|2.827153|3.534266|3.921123|2.002743|1.746734|73.516695|
|1.700118|1.921950|3.765657|2.456744|2.703508|3.263327|3.590418|3.074811|2.583550|6.097255|4.560301|5.091509|0.120421|8.005926|0.205902|5.712783|9.151488|6.056769|3.363464|3.015447|2.477759|2.259478|2.394457|2.877894|3.469979|1.780137|1.578751|24.814620|36.858105|
|1.516480|1.693444|3.269547|2.092008|2.264300|2.653000|2.889656|2.560482|2.198745|4.759562|3.688640|4.300313|0.104710|6.574660|0.185667|5.625305|10.162259|5.631063|3.225095|3.007240|2.474302|2.217901|2.300681|2.718083|3.427111|1.743979|1.558694|14.012246|13.763377|36.858105|
|1.417415|1.562361|3.007739|1.892986|2.048298|2.345651|2.478716|2.221328|1.958094|3.916412|2.942949|3.292576|0.083288|4.481631|0.130202|4.020792|7.461701|4.334197|2.621519|2.498505|2.122658|1.921424|1.975382|2.272769|3.026529|1.553950|1.407559|9.241796|7.961968|13.733699|36.858105|
|1.456285|1.596525|3.094147|1.936646|2.115825|2.402945|2.474208|2.205057|1.971072|3.810096|2.756251|2.954575|0.075711|3.816161|0.109531|3.319900|5.939293|3.769440|2.315869|2.190563|1.892826|1.740743|1.801221|2.056290|2.765680|1.435926|1.306265|8.219423|6.908993|7.948174|13.804508|36.858105|
|1.616518|1.783541|3.503622|2.214285|2.458980|2.825341|2.870393|2.507697|2.233580|4.394918|3.065622|3.173225|0.080934|4.036413|0.112967|3.334284|5.712236|3.886267|2.364290|2.193138|1.894035|1.760189|1.844428|2.121735|2.787578|1.455598|1.317818|9.370863|7.945197|6.855010|7.933461|13.760737|36.858105|
|1.768054|1.986015|3.937929|2.552983|2.862585|3.419014|3.571672|3.029027|2.611788|5.705536|3.937045|4.042999|0.100153|5.366768|0.143904|4.090249|6.681024|4.736712|2.776775|2.511571|2.129811|1.978435|2.099664|2.468889|3.089391|1.607475|1.438699|14.476812|13.739375|7.923238|6.885146|7.974601|13.792758|36.858105|
|1.321461|1.427183|2.744390|1.685173|1.826463|2.020485|2.044428|1.855282|1.697310|3.055421|2.202600|2.329783|0.060952|2.841489|0.081884|2.578724|4.683992|3.024282|1.924054|1.849574|1.634508|1.513559|1.553242|1.737224|2.441535|1.276386|1.174732|5.774956|4.231833|4.759770|7.031902|10.921137|7.029070|4.769456|448.794386|
|17.576375|8.863230|12.949941|4.872758|4.000439|3.134213|2.852788|3.129016|4.015455|3.211576|2.132611|1.846066|0.051131|1.696293|0.044819|1.573899|2.577048|2.278665|1.619783|1.485993|1.425172|1.471782|1.600530|1.688786|2.464270|1.397980|1.285896|3.154496|1.641351|1.468495|1.374258|1.410633|1.561507|1.703961|10.301285|0.500000|
|17.576603|8.863282|12.948912|4.873449|4.002566|3.134003|2.853134|3.130114|4.014465|3.209512|2.133768|1.838007|0.050151|1.717522|0.045137|1.591072|2.618590|2.273252|1.599787|1.477250|1.406454|1.433008|1.543304|1.639022|2.391554|1.340873|1.236182|3.255534|1.709353|1.522796|1.432763|1.484313|1.655461|1.798712|10.862049|0.300995|0.500000|
|17.551794|8.869603|10.252116|4.236550|3.381377|2.772006|2.641475|2.997416|3.840574|3.011460|2.056291|1.773965|0.048464|1.636246|0.042868|1.541245|2.543253|2.226174|1.594444|1.480576|1.426994|1.467377|1.577357|1.650957|2.469944|1.396376|1.292456|3.053455|1.590546|1.430773|1.339906|1.371126|1.509860|1.643232|10.034120|0.300393|0.300404|0.500000|
|8.848087|17.533333|16.539912|7.100354|4.784775|3.813532|3.740109|4.591302|6.780277|4.024666|2.716149|2.252365|0.061657|2.005752|0.051902|1.874382|3.032901|2.774465|1.987905|1.804791|1.728061|1.796357|1.975596|2.093388|2.978673|1.685824|1.528074|3.711744|1.876332|1.662328|1.525217|1.543792|1.710474|1.910502|11.058094|0.212100|0.173391|0.212577|0.500000|
|8.847893|17.533980|16.539991|7.103268|4.788819|3.813399|3.741082|4.594983|6.775963|4.020767|2.718615|2.237835|0.059961|2.041151|0.052399|1.903614|3.101282|2.764764|1.951323|1.789215|1.695017|1.727213|1.870919|2.000827|2.852836|1.588381|1.446592|3.879528|1.979941|1.742370|1.606423|1.641921|1.836286|2.047051|11.760648|0.173389|0.212106|0.212563|0.301102|0.500000|
|4.104595|4.861889|13.460545|8.943802|17.731399|8.933388|5.613817|4.973387|5.680591|5.710168|3.265943|2.743599|0.076667|2.533046|0.067190|2.182583|3.455830|3.132122|2.099250|1.849990|1.702438|1.728790|1.925278|2.149941|2.792522|1.548776|1.388066|4.874347|2.495354|2.115920|1.946039|2.032513|2.359787|2.684332|14.298513|0.115245|0.115300|0.093022|0.120287|0.120359|0.500000|
|2.806945|3.327990|7.608887|5.642210|8.981258|17.700223|8.896476|5.676964|4.970250|9.963718|4.713620|3.941962|0.111860|3.617523|0.096317|2.889083|4.408997|4.143024|2.637622|2.243669|2.002916|2.012514|2.279878|2.662162|3.169591|1.731300|1.525118|7.033359|3.450745|2.786473|2.476870|2.561106|3.043227|3.684970|17.218634|0.077521|0.077458|0.068248|0.088603|0.088514|0.215599|0.500000|
|2.984023|3.910418|7.454242|5.664700|4.975395|5.657095|8.903884|17.747314|8.972353|9.468540|7.315419|4.649652|0.116886|3.694947|0.087931|3.412201|5.172266|5.411537|3.711538|3.128910|2.804810|2.846316|3.261979|3.813824|4.379547|2.354161|2.019834|6.811397|3.073507|2.596243|2.229279|2.176543|2.434988|2.936613|14.672882|0.077638|0.077715|0.076837|0.113863|0.114108|0.107926|0.124156|0.500000|
|4.661720|7.382461|12.437463|8.900117|5.649104|4.975070|5.644106|8.953171|17.757264|5.644656|3.874384|2.968559|0.078730|2.568799|0.064387|2.392375|3.799672|3.602574|2.547512|2.270487|2.127574|2.187745|2.431082|2.653055|3.534094|1.957302|1.737354|4.809424|2.344020|2.031786|1.820410|1.824032|2.039802|2.350470|12.736681|0.114606|0.114576|0.117725|0.225402|0.225172|0.124349|0.107879|0.219591|0.500000|
|2.301043|2.737685|5.676645|4.093389|4.865156|7.360838|9.537844|5.986338|4.375685|25.964840|9.411694|7.287648|0.183283|6.610040|0.158334|4.576868|6.481472|6.520413|3.728153|3.032154|2.562940|2.496506|2.841423|3.540302|3.792356|2.006904|1.736581|13.737376|5.499991|4.029104|3.278882|3.231399|3.849722|5.268935|20.256699|0.062048|0.063040|0.058177|0.074842|0.076606|0.114007|0.214206|0.150118|0.100617|0.500000|
|2.274322|2.765118|5.332843|3.770673|3.797903|4.735586|7.084597|6.944787|4.673529|12.563657|17.595641|8.971723|0.213909|5.434692|0.123474|5.004254|6.937432|9.302535|6.032543|4.382595|3.681492|3.732290|4.598510|6.293316|5.367444|2.810945|2.315136|8.732487|3.635878|3.089234|2.539903|2.386289|2.611254|3.218420|15.728882|0.061110|0.060063|0.059123|0.080257|0.077930|0.087964|0.117838|0.237938|0.116516|0.182233|0.500000|
|2.202164|2.655423|5.130843|3.597033|3.670806|4.589330|6.650998|6.277192|4.358289|12.184344|17.503158|8.857259|0.173766|6.813239|0.139242|6.050767|8.301370|9.539034|5.360546|4.266790|3.431466|3.231008|3.634354|4.697718|4.735565|2.418999|2.057069|12.777606|4.835502|3.877697|3.076042|2.878297|3.209848|4.152289|18.336140|0.058213|0.059456|0.057267|0.074424|0.077077|0.085837|0.116237|0.206633|0.108780|0.215611|0.302360|0.500000|
|1.478604|1.675510|3.080884|1.961250|1.969282|2.225760|2.621952|2.603361|2.211478|4.173890|3.943998|4.639939|0.111495|4.469802|0.108459|6.845536|13.641195|9.755030|8.895547|17.771015|8.957618|5.634825|4.953418|5.660996|7.607174|3.324709|2.806890|6.634796|3.218507|3.301709|2.726719|2.348628|2.317716|2.638597|15.848349|0.039735|0.039895|0.039729|0.047760|0.048040|0.049694|0.060242|0.081269|0.059886|0.082114|0.108641|0.114966|0.500000|
|1.376329|1.543630|2.784022|1.736868|1.711527|1.879206|2.168434|2.219357|1.953786|3.281418|2.935673|3.204755|0.083264|2.938002|0.075051|3.733134|6.900213|5.683182|5.639207|8.937025|17.737968|8.956070|5.672742|4.976038|13.488138|4.865555|4.112589|4.571153|2.286811|2.317480|2.020076|1.802271|1.787616|1.982524|12.640388|0.037151|0.036822|0.037422|0.044601|0.044035|0.043549|0.050454|0.069148|0.054150|0.063365|0.086060|0.083004|0.215119|0.500000|
|1.648063|1.876360|3.412715|2.159002|2.121634|2.341153|2.733227|2.812053|2.451992|4.083599|3.565761|3.738307|0.108338|2.969280|0.077301|3.271127|5.236609|5.705992|5.653303|4.953390|5.640326|8.878021|17.765292|8.962346|12.447898|7.386320|4.663221|4.535265|2.183745|2.086596|1.814412|1.673782|1.721962|1.948501|11.688511|0.045295|0.043128|0.044423|0.055909|0.051979|0.053368|0.062123|0.087209|0.067354|0.074241|0.117185|0.090394|0.107602|0.124258|0.500000|
|1.828282|2.122908|3.995574|2.632538|2.672592|3.125345|3.843629|3.728408|3.016491|6.324892|6.016763|6.863491|0.213068|4.544159|0.114815|4.788133|6.897883|9.772292|8.918487|5.645646|4.975295|5.659905|8.955250|17.727454|7.455505|3.905025|2.981250|6.478403|2.931829|2.706813|2.266255|2.075381|2.170156|2.546446|14.037539|0.050119|0.048189|0.048331|0.062377|0.058771|0.065831|0.083471|0.115638|0.079176|0.110362|0.207557|0.136117|0.124132|0.107933|0.218527|0.500000|
|1.396595|1.552751|2.788670|1.716767|1.684906|1.816764|2.044679|2.100335|1.903094|2.990261|2.505166|2.643657|0.075625|2.278124|0.060749|2.530680|4.280575|4.048807|3.753250|3.809215|4.791668|7.101773|6.782514|4.602344|16.535685|17.538962|8.847031|3.565167|1.784379|1.750054|1.559682|1.440291|1.458778|1.610309|10.279041|0.038480|0.036729|0.038059|0.045984|0.043080|0.043241|0.048756|0.063685|0.052939|0.056227|0.077578|0.065909|0.088528|0.120524|0.225103|0.113843|0.500000|
|1.522896|1.707808|3.024732|1.861816|1.790655|1.912448|2.179625|2.308882|2.103324|3.122540|2.641783|2.662965|0.074431|2.263780|0.059092|2.503953|4.208055|4.044100|3.748723|3.803763|4.781227|7.089575|6.780884|4.597329|16.534606|17.538141|8.847787|3.613166|1.792866|1.735060|1.543394|1.435717|1.467678|1.628709|10.221060|0.041697|0.039775|0.041757|0.051078|0.047663|0.045562|0.050457|0.071430|0.059569|0.057983|0.083836|0.070528|0.088388|0.120252|0.225613|0.113691|0.300983|0.500000|
|1.309525|1.443163|2.535454|1.534564|1.477567|1.560308|1.744443|1.838315|1.706750|2.484702|2.068988|2.102350|0.057800|1.881342|0.049512|2.104225|3.679219|3.219108|2.861788|3.133675|4.004775|4.876079|4.017692|3.134158|12.950013|8.864312|17.578156|3.058299|1.557584|1.536864|1.390415|1.292670|1.304859|1.422865|9.345012|0.035721|0.034508|0.036219|0.042626|0.040608|0.038062|0.041484|0.056143|0.048616|0.047274|0.062995|0.056807|0.077474|0.115434|0.114674|0.077612|0.173392|0.212134|0.500000|
|1.226595|1.345902|2.391502|1.450241|1.416439|1.507002|1.672881|1.727675|1.594414|2.416418|2.001290|2.092723|0.058352|1.889466|0.050472|2.119887|3.727150|3.221297|2.863605|3.136426|4.010405|4.879503|4.017811|3.135584|12.948419|8.864466|17.578513|3.028899|1.551945|1.547184|1.402228|1.295957|1.298547|1.410497|9.388929|0.033636|0.032461|0.033726|0.039529|0.037661|0.036677|0.040523|0.052139|0.044805|0.046306|0.060205|0.054307|0.077562|0.115657|0.114605|0.077658|0.212141|0.173400|0.300978|0.500000|
|1.290897|1.415423|2.496856|1.506084|1.457978|1.536504|1.700370|1.776066|1.657932|2.416236|1.977428|2.019881|0.056762|1.796447|0.047886|1.968329|3.399361|3.023256|2.648057|2.770580|3.383959|4.237410|3.842266|3.000858|10.250819|8.874040|17.553762|2.906963|1.482821|1.458450|1.323755|1.236163|1.250698|1.361854|8.962338|0.035521|0.033917|0.035627|0.041979|0.039401|0.037744|0.041046|0.053506|0.046949|0.045888|0.060368|0.053298|0.068233|0.093159|0.117747|0.076735|0.212547|0.212592|0.300409|0.300407|0.500000|
|1.464275|1.636578|3.132941|2.001638|2.140146|2.496557|2.764553|2.488191|2.128256|4.585944|3.716984|4.547780|0.109744|7.066902|0.198683|6.977162|13.913418|6.402496|3.633644|3.443851|2.772683|2.434956|2.499232|2.966985|3.727992|1.872651|1.667256|12.604454|8.896775|17.752983|8.923880|5.657831|4.946277|5.636550|31.573890|0.039438|0.040596|0.038558|0.044996|0.046739|0.055310|0.071993|0.071277|0.055088|0.104182|0.087738|0.108095|0.107769|0.072111|0.062108|0.080481|0.052211|0.051334|0.045582|0.046190|0.043041|0.500000|
|1.315254|1.440991|2.752337|1.717004|1.841450|2.082782|2.198321|1.998385|1.777493|3.434876|2.611140|2.938901|0.075301|3.860675|0.113198|3.673451|7.097841|3.990872|2.475862|2.409155|2.067270|1.862238|1.892380|2.148742|2.954918|1.514070|1.380514|7.452117|5.659564|8.922758|17.748838|8.938239|5.648253|4.960801|53.734975|0.035488|0.036873|0.034703|0.039216|0.041110|0.048793|0.060740|0.056041|0.046299|0.078078|0.063868|0.075441|0.073617|0.055239|0.048281|0.058958|0.042234|0.041502|0.037876|0.038429|0.036026|0.215494|0.500000|
|1.634759|1.788201|3.525083|2.202840|2.457915|2.769644|2.736333|2.403615|2.184480|4.050580|2.766735|2.791897|0.072290|3.378321|0.094367|2.840559|4.858941|3.413857|2.120683|1.972700|1.728216|1.621300|1.699876|1.934581|2.589257|1.362280|1.239562|7.571636|5.648352|4.945097|5.648670|8.919033|17.748625|8.923639|53.715438|0.043860|0.046893|0.042308|0.047245|0.051101|0.066538|0.083182|0.064056|0.055424|0.097441|0.066521|0.080070|0.057416|0.045462|0.044458|0.055204|0.037910|0.038270|0.034135|0.033878|0.032823|0.107454|0.124300|0.500000|
|1.953816|2.214153|4.466241|2.938938|3.369339|4.103260|4.198261|3.457640|2.971097|6.547979|4.235728|4.078405|0.101696|5.002311|0.130665|3.780906|6.019135|4.607839|2.728275|2.435346|2.082962|1.960942|2.103423|2.474378|3.066148|1.607797|1.435946|13.346897|8.945229|5.650514|4.959890|5.656130|8.909834|17.736310|31.544058|0.052154|0.055428|0.049977|0.058636|0.063410|0.087221|0.123962|0.090696|0.072926|0.175451|0.095411|0.123623|0.069895|0.053596|0.054656|0.071893|0.044700|0.045621|0.039478|0.038875|0.037901|0.124218|0.107684|0.214233|0.500000|
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