Version2.4
2021-06-06T17:37:07Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
06-Nov-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc2c(c1)ccc(c2CNc3ccc(c(c3)C(=O)[O-])N4CCOCC4)OCc5ccccc5F C09892682
RHF
6-31G(d)
(6D,7F)
c1ccc2c(c1)ccc(c2CNc3ccc(c(c3)C(=O)[O-])N4CCOCC4)OCc5ccccc5F
C01[X(C29H26F1N2O4)]
180
C1
592
[O-]C(=O)c1cc(NCc2c(OCc3ccccc3F)ccc3c2cccc3)ccc1N1CCOCC1
[O-]C(=O)c1cc(NCc2c(OCc3ccccc3F)ccc3c2cccc3)ccc1N1CCOCC1
[O-]C(=O)c1cc(NCc2c(OCc3ccccc3F)ccc4ccccc24)ccc1N5CCOCC5
InChIKey=XCBAGOUJGZNTQU-UHFFFAOYSA-M
InChI=1S/C29H27FN2O4/c30-26-8-4-2-6-21(26)19-36-28-12-9-20-5-1-3-7-23(20)25(28)18-31-22-10-11-27(24(17-22)29(33)34)32-13-15-35-16-14-32/h1-12,17,31H,13-16,18-19H2,(H,33,34)/p-1
InChI=1/C29H27FN2O4/c30-26-8-4-2-6-21(26)19-36-28-12-9-20-5-1-3-7-23(20)25(28)18-31-22-10-11-27(24(17-22)29(33)34)32-13-15-35-16-14-32/h1-12,17,31H,13-16,18-19H2,(H,33,34)/p-1/fC29H26FN2O4/q-1
c1ccc2c(c1)ccc(c2CNc3ccc(c(c3)C(=O)[O-])N4CCOCC4)OCc5ccccc5F
C01[X(C29H26F1N2O4)]
180
C01
592
[O-]C(=O)c1cc(NCc2c(OCc3ccccc3F)ccc3c2cccc3)ccc1N1CCOCC1
[O][C]([O])[C]1[CH][C]([CH][CH][C]1N1CCOCC1)NC[C]1[C]([CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)OC[C]1[CH][CH][CH][CH][C]1F
[O][C]([O])[C]1[CH][C]([CH][CH][C]1N2CCOCC2)NC[C]3[C](OC[C]4[CH][CH][CH][CH][C]4F)C=C[C]5C=CC=C[C]35
InChIKey=BVBWEQDLGBOJDA-UHFFFAOYSA-N
InChI=1S/C29H26FN2O4/c30-26-8-4-2-6-21(26)19-36-28-12-9-20-5-1-3-7-23(20)25(28)18-31-22-10-11-27(24(17-22)29(33)34)32-13-15-35-16-14-32/h1-12,17,31H,13-16,18-19H2
InChI=1/C29H26FN2O4/c30-26-8-4-2-6-21(26)19-36-28-12-9-20-5-1-3-7-23(20)25(28)18-31-22-10-11-27(24(17-22)29(33)34)32-13-15-35-16-14-32/h1-12,17,31H,13-16,18-19H2
3664.5529587437
-1621.1215997
1-A
22631.6344
128
464
592
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9.11982
-14.7076 -2.9820 -5.6917
16.0500
|XX|YY|ZZ|XY|XZ|YZ|
-294.2629 -228.0335 -230.2735 -1.5105 -27.8980 -6.2475
|XX|YY|ZZ|XY|XZ|YZ|
-43.4063 22.8231 20.5832 -1.5105 -27.8980 -6.2475
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-525.4553 -5.5094 -43.1105 22.2137 32.1940 -33.1853 -21.5664 -4.7176 -11.4344 -45.2056
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-23340.1698 -8863.4530 -1237.3094 262.8283 -113.5702 256.2665 -40.0826 -151.2820 -46.1792 -5154.3153 -3918.1691 -1824.0750 -256.3965 -87.7996 -174.5537
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
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5.0194 14.9072 24.4468 32.6494 43.3634 49.2284 58.5251 65.7684 68.8991 76.8060 82.5584 92.6920 114.0868 129.1138 149.0136 160.7856 187.5349 205.2271 208.2032 222.6652 232.1965 252.9026 280.6127 293.6452 297.1005 314.4485 332.1418 349.6731 385.6007 396.4731 405.8913 426.0140 453.4501 458.2225 465.3752 481.8171 495.4793 522.7922 530.7841 540.7948 554.2822 567.5713 574.4304 584.5598 595.4470 596.1926 601.9092 618.6261 652.7130 661.3403 676.0831 722.1452 743.2299 754.0709 773.5024 785.1789 795.2434 813.4230 831.8968 841.5943 853.6594 869.2999 873.9984 885.8038 893.9365 906.5549 912.0158 919.8022 926.6656 940.7922 952.9323 953.9223 969.3584 981.8666 990.8952 1011.4324 1018.9671 1033.1086 1039.2908 1056.0615 1075.9143 1081.0546 1083.7718 1090.3802 1115.9509 1123.8633 1129.8576 1132.6634 1138.2807 1153.5246 1159.1278 1181.0617 1189.2646 1193.9126 1202.0738 1203.6114 1215.0280 1219.5912 1222.2004 1246.7565 1258.5807 1275.8838 1278.0202 1283.6665 1297.4200 1303.0659 1318.6145 1332.2571 1346.3556 1351.5199 1357.1446 1366.3806 1369.9997 1371.7116 1381.5089 1400.2244 1407.3655 1407.8228 1429.3762 1431.0781 1450.4568 1474.1238 1480.7508 1484.0560 1504.9801 1508.2621 1524.4388 1529.4767 1540.7978 1557.1934 1566.8257 1569.2036 1588.8716 1593.0360 1626.4975 1628.8260 1640.5351 1644.8161 1648.9684 1654.1306 1665.2102 1667.3808 1671.2684 1675.3671 1681.3659 1693.6782 1773.7566 1782.0582 1788.6493 1806.8821 1808.9706 1821.4726 1837.3795 1892.6445 3085.7212 3101.2395 3190.2314 3207.6008 3223.0064 3235.9741 3247.3576 3250.6036 3272.7756 3273.1546 3281.1797 3342.6532 3343.1218 3354.4040 3358.5710 3359.0998 3364.3408 3366.9286 3369.3466 3375.2822 3375.9976 3389.2677 3401.3440 3424.4346 3425.8760 3780.1168
6.3746 6.0728 4.7967 5.9089 6.6684 5.2334 7.5949 6.0419 4.1866 4.6827 6.1205 4.8130 5.4369 5.2897 4.5541 5.5272 4.8959 6.0765 7.0059 4.0981 3.8944 4.0704 5.1570 3.8923 2.1844 4.2686 3.7675 3.7301 4.3913 5.1508 5.0530 3.6286 2.5494 4.5120 4.2947 3.5850 3.3926 5.2161 2.9146 4.1636 5.2261 6.4391 4.6140 3.8973 4.2300 3.8066 3.6493 4.1486 4.1708 5.7446 3.4670 3.8337 6.0337 3.6952 4.2003 3.8759 5.3400 3.0861 3.8674 1.4319 3.9199 3.1677 3.3203 1.3309 2.6857 2.8485 2.9259 1.9691 2.0918 3.6525 2.7877 1.9242 1.5728 3.6253 1.3232 2.2143 2.7179 1.8966 3.8246 1.3745 1.3027 1.3696 2.6127 1.3632 1.3652 2.0482 2.1390 2.1453 1.9787 3.9178 2.6958 3.3376 1.3206 2.9820 1.8525 2.4400 2.1864 2.6190 2.7743 2.2313 2.0902 1.5754 3.3304 2.1981 1.3000 1.8625 1.6127 2.7117 1.4439 1.1451 1.8545 2.5257 1.6195 2.2734 1.8543 1.3431 1.8096 1.9995 1.5058 1.4231 1.2781 3.6804 2.8546 1.7526 1.2596 1.6792 2.7082 3.9558 1.4000 2.0478 1.3923 1.4192 1.7021 2.2417 1.1872 1.8849 2.2092 1.1153 1.1152 1.5420 1.1322 2.7373 1.7165 1.8063 1.4753 1.4084 4.8741 7.6648 6.0440 5.6988 5.4768 6.5287 5.8245 11.9379 1.0740 1.0731 1.0636 1.0651 1.0595 1.0651 1.1040 1.0881 1.1094 1.0998 1.1002 1.0872 1.0880 1.0904 1.0901 1.0919 1.0909 1.0932 1.0919 1.0960 1.0970 1.0967 1.0940 1.0938 1.0919 1.0754
0.0001 0.0008 0.0017 0.0037 0.0074 0.0075 0.0153 0.0154 0.0117 0.0163 0.0246 0.0244 0.0417 0.0520 0.0596 0.0842 0.1014 0.1508 0.1789 0.1197 0.1237 0.1534 0.2393 0.1977 0.1136 0.2487 0.2449 0.2687 0.3847 0.4770 0.4905 0.3880 0.3089 0.5582 0.5480 0.4903 0.4907 0.8399 0.4838 0.7174 0.9460 1.2221 0.8970 0.7846 0.8837 0.7972 0.7790 0.9354 1.0469 1.4803 0.9337 1.1779 1.9637 1.2380 1.4807 1.4079 1.9897 1.2031 1.5769 0.5976 1.6831 1.4104 1.4943 0.6153 1.2645 1.3793 1.4339 0.9816 1.0583 1.9047 1.4915 1.0316 0.8707 2.0592 0.7655 1.3346 1.6627 1.1927 2.4339 0.9032 0.8885 0.9431 1.8081 0.9549 1.0017 1.5242 1.6088 1.6216 1.5105 3.0715 2.1340 2.7430 1.1005 2.5044 1.5771 2.0826 1.9017 2.2952 2.4416 2.0435 1.9508 1.5110 3.2049 2.1340 1.2893 1.8633 1.6521 2.8358 1.5421 1.2324 2.0124 2.7783 1.7909 2.5203 2.0851 1.5515 2.1118 2.3349 1.8126 1.7172 1.5843 4.7121 3.6878 2.2742 1.6809 2.2507 3.7081 5.4522 1.9582 2.9256 2.0138 2.0590 2.5317 3.3519 1.8505 2.9464 3.5031 1.7778 1.7866 2.4859 1.8498 4.4837 2.8248 2.9871 2.4572 2.3803 9.0350 14.3415 11.3927 10.9620 10.5593 12.7621 11.5852 25.1951 6.0251 6.0809 6.3775 6.4568 6.4843 6.5712 6.8591 6.7742 7.0011 6.9424 6.9790 7.1571 7.1642 7.2287 7.2447 7.2590 7.2748 7.3014 7.3034 7.3566 7.3668 7.4228 7.4571 7.5576 7.5507 9.0534
1.2058 0.6839 0.8247 0.1289 1.0973 4.7181 2.5314 3.9705 1.1904 2.5581 12.1675 5.5775 0.5427 2.3293 1.7690 3.8458 0.8995 10.2411 1.5413 0.5771 6.8920 1.6850 6.4000 8.1178 1.1676 0.9338 1.0007 1.7924 0.5384 4.4223 3.3570 4.0168 0.7415 0.3056 6.6527 2.2970 3.1405 0.6258 1.6993 5.4267 1.5712 4.2450 15.7676 4.2157 4.8406 6.8087 1.2997 13.0714 3.0454 5.5102 8.2635 6.7871 8.0541 2.2264 20.8760 0.5952 0.9689 14.7549 16.8418 22.8337 72.3646 31.6742 38.2184 46.7452 69.0423 8.0096 33.6100 44.3985 19.0644 9.2373 3.5498 2.3353 1.7522 32.7806 1.3116 12.7024 33.4892 13.0291 50.0419 2.3652 0.1792 2.8978 3.5626 0.7862 1.8363 9.6081 3.0636 19.8671 3.1875 11.0449 19.4849 24.6081 2.2023 61.4161 4.3201 8.1779 55.4768 4.4345 9.5254 116.0415 4.9667 2.4535 99.7932 27.2091 6.7544 1.9760 6.3710 12.9824 3.1145 18.0383 142.4839 26.4564 11.6891 29.9917 139.0669 16.6791 68.7839 122.7113 56.1646 65.7754 26.7562 77.8907 79.2765 15.7437 5.0660 6.7694 235.2050 188.8110 44.8521 24.0117 29.3029 81.1971 2.4790 15.3592 41.7085 41.1889 45.4654 10.9314 24.6193 112.7054 7.9259 132.1451 40.7563 52.8519 28.3480 30.3936 11.5409 3.0965 25.0775 46.8334 87.2282 16.0575 51.0138 860.4920 55.7149 131.2482 63.0388 38.4123 71.4608 29.2801 94.8887 53.9024 92.5458 31.6450 21.0095 0.7021 36.3427 3.0537 3.1120 47.3623 64.5312 50.3386 8.6363 29.4721 68.0848 35.8748 22.6271 5.6158 2.9110 1.8938
3.3897 2.5149 1.3019 2.1913 0.3062 1.7714 1.9842 0.7633 5.3340 1.0983 2.5954 1.0496 0.5445 2.8328 7.8309 3.5912 1.5821 0.3505 2.7091 0.9910 1.0891 2.1011 0.7293 1.8250 0.2341 3.5193 0.5623 2.8354 1.0527 1.9320 0.5015 1.9950 0.3553 1.4853 4.4294 2.0046 0.8372 2.4425 2.0465 1.1511 2.3653 1.7080 4.4860 3.3152 3.0774 3.2590 1.2620 1.2785 2.2008 4.6167 1.8998 0.6217 6.6949 3.5800 13.3460 0.1625 10.8555 3.2320 3.7462 4.4554 6.5655 21.9136 12.5857 1.9154 1.9688 5.3948 2.3771 0.7850 2.2568 11.3974 6.9313 3.3847 2.7219 7.5124 2.3384 0.4127 3.0407 2.4351 5.6162 1.1057 0.4349 1.5553 19.6182 0.1549 2.2350 7.8573 19.7790 9.8529 7.6185 5.0948 4.5191 20.9412 0.5953 11.0864 2.3942 6.6249 2.8394 8.2289 7.1698 7.9919 2.1556 9.3273 3.2986 3.3357 9.2013 1.7443 3.6352 6.0324 3.9658 8.4219 4.5576 30.1092 7.7054 28.4041 12.9405 11.0630 10.4668 4.3981 1.4978 13.3748 8.5975 46.6694 225.7265 126.0997 8.9405 19.0227 24.0459 9.8652 1.5737 3.0061 1.5771 3.7095 3.0404 50.0369 11.5050 4.8715 35.9413 18.7160 3.9093 7.9526 6.6445 1.9249 3.7063 10.0541 6.2153 12.9446 11.0634 128.1624 7.9361 58.2538 62.7980 28.3358 9.4167 1.8744 33.6506 99.0059 61.7057 83.7030 110.1058 49.5368 135.7357 73.7462 113.1008 65.4719 39.5095 33.4774 52.7307 61.6868 42.6415 173.6511 92.2863 27.4482 144.6318 84.9722 287.8787 226.8506 133.4159 100.1635 129.2765 35.8218
0.7445 0.7466 0.7452 0.7466 0.6474 0.7296 0.7013 0.6354 0.7474 0.7497 0.6630 0.7440 0.6001 0.7165 0.7443 0.7195 0.1969 0.6872 0.4801 0.7394 0.7409 0.5374 0.7455 0.4465 0.5864 0.6979 0.2633 0.1170 0.7057 0.7484 0.3013 0.1475 0.3125 0.5784 0.4660 0.7452 0.6655 0.6402 0.7459 0.4440 0.6710 0.7381 0.7397 0.5383 0.3153 0.2487 0.5085 0.6920 0.2709 0.7338 0.2343 0.1558 0.3152 0.4335 0.1688 0.6144 0.1425 0.6807 0.2368 0.6380 0.2395 0.1780 0.0788 0.4558 0.3015 0.0872 0.2354 0.4349 0.0704 0.2314 0.3055 0.6099 0.6180 0.7307 0.6039 0.3389 0.1994 0.6065 0.0982 0.6536 0.7482 0.2494 0.2854 0.4374 0.3293 0.2292 0.6125 0.1064 0.1888 0.6212 0.2923 0.2997 0.4555 0.3773 0.4897 0.3857 0.6626 0.4581 0.7489 0.4707 0.1832 0.6428 0.5556 0.6722 0.5622 0.6966 0.7238 0.7292 0.2049 0.6906 0.7480 0.0973 0.2154 0.1761 0.7068 0.5501 0.2016 0.5108 0.7315 0.4013 0.6733 0.1716 0.1971 0.1462 0.6062 0.5893 0.1550 0.4849 0.7351 0.6242 0.7161 0.5923 0.6549 0.3893 0.7249 0.7484 0.3330 0.6422 0.6446 0.5690 0.6847 0.4231 0.4395 0.6231 0.5554 0.6163 0.2865 0.4925 0.7363 0.4421 0.5856 0.7157 0.5901 0.5644 0.4057 0.2468 0.2121 0.0735 0.0951 0.0873 0.5179 0.1958 0.5035 0.4819 0.5243 0.6975 0.6320 0.4604 0.2713 0.6680 0.6916 0.1586 0.1879 0.3530 0.1787 0.1737 0.1954 0.1831 0.2481 0.1880
0.8535 0.8549 0.8540 0.8549 0.7860 0.8437 0.8244 0.7771 0.8554 0.8570 0.7974 0.8532 0.7501 0.8349 0.8534 0.8369 0.3290 0.8146 0.6487 0.8501 0.8512 0.6991 0.8542 0.6174 0.7393 0.8220 0.4169 0.2094 0.8275 0.8561 0.4631 0.2571 0.4762 0.7329 0.6358 0.8540 0.7991 0.7806 0.8545 0.6149 0.8031 0.8493 0.8503 0.6999 0.4794 0.3983 0.6742 0.8180 0.4263 0.8465 0.3796 0.2696 0.4794 0.6048 0.2888 0.7612 0.2494 0.8100 0.3829 0.7790 0.3864 0.3022 0.1460 0.6262 0.4633 0.1604 0.3810 0.6062 0.1316 0.3758 0.4680 0.7577 0.7639 0.8444 0.7531 0.5062 0.3325 0.7550 0.1789 0.7905 0.8560 0.3992 0.4441 0.6086 0.4955 0.3730 0.7597 0.1923 0.3176 0.7663 0.4524 0.4612 0.6259 0.5479 0.6574 0.5567 0.7970 0.6284 0.8564 0.6401 0.3096 0.7826 0.7143 0.8040 0.7198 0.8212 0.8398 0.8434 0.3401 0.8170 0.8559 0.1774 0.3545 0.2995 0.8282 0.7098 0.3356 0.6762 0.8449 0.5728 0.8047 0.2930 0.3293 0.2551 0.7549 0.7416 0.2684 0.6531 0.8473 0.7686 0.8346 0.7439 0.7915 0.5604 0.8405 0.8561 0.4996 0.7821 0.7839 0.7253 0.8128 0.5946 0.6106 0.7678 0.7142 0.7626 0.4454 0.6600 0.8481 0.6131 0.7386 0.8343 0.7422 0.7216 0.5772 0.3959 0.3500 0.1370 0.1737 0.1606 0.6824 0.3275 0.6697 0.6503 0.6880 0.8218 0.7745 0.6305 0.4268 0.8010 0.8177 0.2737 0.3163 0.5218 0.3032 0.2960 0.3269 0.3095 0.3975 0.3164
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 62
6 6 6 6 6 6 6 6 6 6 6 7 6 6 6 6 6 6 6 8 8 7 6 6 8 6 6 8 6 6 6 6 6 6 6 9 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 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 14.00307 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 18.99840 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
13659.2026 29051.6000 40094.5006
0.99997 0.00533 -0.00530 -0.00532 0.99998 0.00301 0.00532 -0.00298 0.99998
1
0.00634 0.00298 0.00216
0.13213 0.06212 0.04501
7.22 21.45 35.17 46.98 62.39 70.83 84.20 94.63 99.13 110.51 118.78 133.36 164.15 185.77 214.40 231.33 269.82 295.28 299.56 320.37 334.08 363.87 403.74 422.49 427.46 452.42 477.88 503.10 554.79 570.44 583.99 612.94 652.41 659.28 669.57 693.23 712.88 752.18 763.68 778.08 797.49 816.61 826.48 841.05 856.72 857.79 866.01 890.06 939.11 951.52 972.73 1039.01 1069.34 1084.94 1112.90 1129.70 1144.18 1170.33 1196.91 1210.87 1228.23 1250.73 1257.49 1274.47 1286.18 1304.33 1312.19 1323.39 1333.27 1353.59 1371.06 1372.48 1394.69 1412.69 1425.68 1455.23 1466.07 1486.41 1495.31 1519.44 1548.00 1555.40 1559.31 1568.81 1605.60 1616.99 1625.61 1629.65 1637.73 1659.66 1667.73 1699.28 1711.09 1717.77 1729.52 1731.73 1748.15 1754.72 1758.47 1793.80 1810.82 1835.71 1838.79 1846.91 1866.70 1874.82 1897.19 1916.82 1937.11 1944.54 1952.63 1965.92 1971.12 1973.59 1987.68 2014.61 2024.89 2025.54 2056.55 2059.00 2086.88 2120.94 2130.47 2135.23 2165.33 2170.05 2193.33 2200.58 2216.86 2240.45 2254.31 2257.73 2286.03 2292.02 2340.17 2343.52 2360.36 2366.52 2372.50 2379.92 2395.87 2398.99 2404.58 2410.48 2419.11 2436.83 2552.04 2563.98 2573.47 2599.70 2602.71 2620.69 2643.58 2723.09 4439.66 4461.99 4590.03 4615.02 4637.19 4655.84 4672.22 4676.89 4708.79 4709.34 4720.89 4809.33 4810.01 4826.24 4832.23 4833.00 4840.54 4844.26 4847.74 4856.28 4857.31 4876.40 4893.78 4927.00 4929.07 5438.74
0.535252
0.563548
0.564492
0.470954
-1620.586347
-1620.558052
-1620.557107
-1620.650646
3.137313D-04
MUNgauss
RevisionA2.1
retrievium
06-Jun-2021
DUDE c1ccc2c(c1)ccc(c2CNc3ccc(c(c3)C(=O)[O-])N4CCOCC4)OCc5ccccc5F C09892682
RHF
6-31G(d)
(6D,10F)
C1
485.187661
|X|Y|Z|
122.628717 81.851149 29.900845
66.952502
32
|36.858105|
|13.451608|36.858105|
|7.893045|14.025920|36.858105|
|6.757715|7.861958|13.359920|36.858105|
|7.886707|6.841209|7.842247|13.504262|36.858105|
|14.045772|7.949282|6.843853|7.774924|13.408442|36.858105|
|5.133652|4.536588|5.118233|7.836775|13.465371|7.702458|36.858105|
|3.946843|3.791944|4.518359|6.824804|7.900079|5.131261|14.048830|36.858105|
|3.777907|3.942183|5.110087|7.906194|6.807505|4.515236|7.918453|13.430413|36.858105|
|4.484606|5.100187|7.630716|13.330911|7.737828|5.067021|6.780380|7.841926|13.892871|36.858105|
|3.659661|4.403030|6.416074|7.428063|4.940606|3.799429|4.405357|4.988852|7.610359|12.568904|36.858105|
|3.447661|4.220410|5.864679|5.963760|4.237521|3.457745|3.745688|4.076861|5.548673|7.721731|13.007148|53.358707|
|2.791330|3.342728|4.254012|4.170354|3.229296|2.761352|2.951432|3.216643|4.149243|5.079103|7.833382|18.219427|36.858105|
|2.635789|3.193962|3.942339|3.669717|2.889749|2.546453|2.613051|2.783940|3.464271|4.219159|6.219388|10.623509|13.747147|36.858105|
|2.217349|2.608430|3.070061|2.901018|2.391944|2.148740|2.211760|2.357538|2.843264|3.273528|4.395246|7.002620|7.955620|13.756710|36.858105|
|2.004186|2.301690|2.671951|2.597641|2.193367|1.969285|2.072081|2.232973|2.666831|2.954621|3.799925|6.128369|6.784076|7.844109|13.695386|36.858105|
|2.069450|2.354627|2.761636|2.756937|2.330440|2.063184|2.228456|2.437682|2.942729|3.206488|4.088167|6.940060|7.810339|6.801937|7.929498|13.599765|36.858105|
|2.403063|2.767679|3.360951|3.406215|2.792039|2.413347|2.648016|2.928087|3.667224|4.105079|5.492901|10.599605|13.730330|8.000037|6.982121|7.954304|13.715962|36.858105|
|1.834260|2.036515|2.333890|2.369446|2.069160|1.847189|2.020796|2.217043|2.601676|2.719988|3.245958|5.247503|4.993543|4.384804|4.930592|7.285452|12.308045|7.611795|36.858105|
|1.819957|1.994030|2.291894|2.388397|2.107609|1.861458|2.099394|2.345732|2.755556|2.790563|3.260529|5.100783|4.561055|3.861517|4.086945|5.388979|8.136730|6.726948|15.430944|73.516695|
|1.698161|1.878572|2.112781|2.113045|1.867951|1.695568|1.815931|1.960878|2.252243|2.361594|2.755797|4.415857|4.058282|3.767324|4.353229|6.247311|8.044423|5.502623|15.509938|15.223395|73.516695|
|1.749329|1.977240|2.238181|2.179352|1.886552|1.718526|1.799109|1.927203|2.244620|2.431273|2.983965|4.585959|4.502089|5.109515|7.779496|13.378418|7.774590|5.141679|6.339169|8.456885|11.267534|53.358707|
|1.659773|1.868256|2.098747|2.041745|1.779118|1.628873|1.699839|1.816045|2.099765|2.264592|2.756572|4.033734|3.774792|4.466467|6.515812|7.758485|5.216076|3.994776|4.453861|6.623204|7.789168|17.960516|36.858105|
|1.467600|1.627495|1.800948|1.765081|1.567025|1.445989|1.512126|1.612038|1.831421|1.939077|2.284531|3.307781|2.957775|3.308900|4.317853|5.113076|4.039765|3.188383|3.877630|5.945566|7.165323|10.773543|12.514276|36.858105|
|1.409657|1.560843|1.708919|1.661085|1.483232|1.381204|1.425887|1.506627|1.695255|1.799370|2.091147|3.078206|2.720579|3.007218|3.840140|4.530252|3.696572|2.942851|3.654623|5.502093|7.200606|9.272877|7.894206|13.613501|73.516695|
|1.463302|1.623018|1.781641|1.731861|1.542959|1.434196|1.481758|1.566554|1.766635|1.878042|2.183596|3.299486|2.953569|3.181791|4.056990|5.132238|4.319855|3.309716|4.458278|6.375157|9.541161|10.756001|6.782837|8.170753|24.004416|36.858105|
|1.652595|1.860228|2.066338|1.988575|1.742551|1.610970|1.655459|1.749707|2.000782|2.165716|2.578869|4.015717|3.762689|4.155461|5.682010|7.814698|5.883287|4.246431|5.443231|7.255998|11.359175|17.843568|7.959568|6.782603|14.003568|12.563292|36.858105|
|2.993565|3.154842|3.943975|5.234744|4.588215|3.418535|5.230103|7.896014|14.073015|8.160448|6.880713|7.110825|4.259174|3.515992|2.960171|2.847956|3.200417|3.962542|2.866648|5.565208|4.320135|3.265522|2.243316|1.959819|3.185739|1.865438|2.101103|73.516695|
|2.588124|2.648432|3.146523|3.984142|3.789913|2.967974|4.541841|6.676356|7.939825|5.287891|4.631307|5.420606|3.455334|2.900506|2.548395|2.532152|2.876170|3.426896|2.710271|5.415145|4.118845|2.981530|2.046965|1.828952|2.989231|1.754805|1.941934|24.062415|36.858105|
|2.212481|2.300884|2.703025|3.222188|2.993660|2.451892|3.370360|4.402918|5.246611|4.146147|4.090484|5.066850|3.477991|2.921736|2.652014|2.726145|3.161314|3.664101|3.080870|6.441197|4.592403|3.238286|2.211498|1.990550|3.224370|1.897865|2.083490|14.266981|12.617391|36.858105|
|2.178335|2.319249|2.752227|3.178934|2.845081|2.356831|3.050762|3.800247|4.734827|4.114768|4.431272|5.832774|4.222068|3.419339|3.129610|3.319624|4.041445|4.757012|3.971884|8.733307|5.655890|3.860125|2.570363|2.284785|3.677969|2.192910|2.438653|11.987455|7.511209|13.699958|36.858105|
|1.896460|2.018586|2.344235|2.613079|2.364916|2.019434|2.497105|2.979328|3.530646|3.217526|3.532085|4.819937|3.722678|3.141099|3.031699|3.363060|4.114134|4.417354|4.392062|10.436082|6.208898|4.055101|2.693421|2.448832|3.918737|2.343336|2.552226|8.104778|4.992062|7.853914|13.751358|36.858105|
|1.714492|1.798293|2.050382|2.281367|2.118041|1.832600|2.267850|2.684823|3.044430|2.733644|2.901092|3.873522|2.942641|2.585475|2.529032|2.768078|3.222876|3.349295|3.479726|7.837460|5.205154|3.469636|2.370588|2.218658|3.563391|2.100847|2.225776|6.824024|4.429871|6.824852|7.972939|13.728322|36.858105|
|1.726940|1.785550|2.024774|2.290802|2.171195|1.871516|2.383258|2.864614|3.157765|2.734555|2.791517|3.614009|2.648560|2.345654|2.254132|2.393951|2.719252|2.889992|2.834568|6.062248|4.342942|2.997234|2.080614|1.947408|3.147628|1.837882|1.945904|7.149503|5.013056|7.865473|6.893981|7.911111|13.749678|36.858105|
|1.934268|1.987340|2.275816|2.649389|2.527796|2.132591|2.850670|3.570569|3.939485|3.232970|3.188762|4.004877|2.825531|2.465308|2.303046|2.388994|2.712331|2.996080|2.726282|5.701647|4.159793|2.927866|2.029574|1.867890|3.028335|1.768719|1.901374|9.430241|7.574256|13.798824|8.056135|6.924268|8.015818|13.829267|36.858105|
|1.896225|1.913630|2.159309|2.528773|2.488541|2.115290|2.879691|3.595121|3.717384|3.001889|2.851657|3.530027|2.448137|2.176181|2.027743|2.070833|2.300584|2.529416|2.292668|4.656577|3.576369|2.562283|1.797152|1.665108|2.717600|1.576632|1.684862|8.387153|6.782251|8.116719|5.297664|4.651594|5.297456|8.155231|14.171188|97.533100|
|17.708723|8.807720|5.637391|4.891339|5.609648|8.999510|4.152817|3.292002|3.125685|3.578446|3.047683|3.981442|2.449638|2.346094|2.013253|1.830383|1.877821|2.143515|1.680982|2.956580|2.794276|2.201896|1.541411|1.373853|2.359428|1.375129|1.542526|4.561346|2.270464|1.971745|1.942518|1.715391|1.564878|1.576573|1.749509|3.878849|0.500000|
|8.825265|17.707649|9.030804|5.606954|4.934864|5.663417|3.611481|3.135487|3.289445|4.138091|3.854583|5.225756|3.184674|3.141836|2.599770|2.275919|2.291190|2.644849|1.978150|3.401211|3.280951|2.680739|1.866590|1.626521|2.792496|1.631424|1.872996|4.883243|2.342063|2.083570|2.124365|1.880582|1.680215|1.656265|1.819146|3.929690|0.213413|0.500000|
|5.627914|9.035649|17.778471|8.819355|5.605010|4.942565|4.155610|3.927609|4.673986|7.010271|7.339022|9.793638|5.178149|4.928476|3.651585|3.071638|3.127422|3.846384|2.562219|4.396437|4.110608|3.430704|2.350846|1.982230|3.337304|1.960569|2.312373|6.827510|3.045297|2.700228|2.828362|2.432032|2.101704|2.042720|2.267363|4.765562|0.124159|0.218130|0.500000|
|8.997221|5.633338|4.935025|5.577829|8.841394|17.692915|7.089861|4.717823|3.940150|4.129034|3.195130|3.995999|2.412955|2.234411|1.922306|1.782803|1.869204|2.156506|1.698921|3.059864|2.787474|2.142654|1.497252|1.342127|2.284356|1.332152|1.482542|5.488291|2.779989|2.302078|2.184426|1.887900|1.736217|1.789188|2.036519|4.613697|0.215937|0.124116|0.107318|0.500000|
|4.710029|3.949092|4.158534|5.596363|8.840621|7.071562|17.699744|9.029482|5.628990|4.902492|3.527662|4.224964|2.535450|2.278474|1.966597|1.857346|1.988398|2.317520|1.829902|3.382078|2.952608|2.225317|1.551398|1.394125|2.347405|1.369689|1.516675|7.495252|3.928401|3.002568|2.696937|2.256983|2.089228|2.215872|2.626705|6.110030|0.111597|0.089958|0.095895|0.215274|0.500000|
|3.296936|3.138122|3.601823|4.930011|5.629267|4.160752|9.039651|17.756003|8.808439|5.615848|4.084365|4.700723|2.851407|2.489927|2.158841|2.076782|2.272402|2.675931|2.110681|4.020716|3.328582|2.473042|1.718654|1.542505|2.561851|1.495611|1.652600|12.737298|7.417415|4.679087|3.804106|3.002743|2.779898|3.061938|3.920123|9.322550|0.079117|0.074219|0.089566|0.112072|0.218008|0.500000|
|3.751683|4.690073|6.852001|6.900655|4.642736|3.744953|3.987725|4.272841|5.842372|8.940407|17.581324|12.469092|6.853262|6.554194|4.547265|3.716169|3.761818|4.730767|2.966878|5.180180|4.576624|4.023420|2.801325|2.300990|3.736496|2.164549|2.557923|9.338529|3.795240|3.416411|3.642093|3.046705|2.572836|2.483551|2.784678|5.711746|0.087191|0.116561|0.236508|0.086978|0.090766|0.098833|0.500000|
|3.091271|3.555816|4.755513|5.559704|4.161847|3.261515|3.991276|4.775663|7.373220|8.935714|17.608148|12.251426|7.274050|5.880456|4.432252|3.952984|4.297561|5.646256|3.440114|6.305461|5.082068|4.243992|2.906804|2.408041|3.849350|2.245926|2.626619|14.675804|5.298457|4.872421|5.391087|4.165803|3.353202|3.208432|3.693486|7.238104|0.073284|0.088273|0.144828|0.078729|0.090852|0.113883|0.304456|0.500000|
|3.366689|3.953849|5.273603|5.749307|4.301460|3.468795|3.928829|4.359333|5.899313|7.474390|9.394519|25.931620|9.558488|5.851806|4.343807|4.091077|4.917198|7.654922|3.947336|7.037992|5.864662|4.278849|2.732945|2.293785|3.827629|2.333122|2.800667|9.940862|4.391024|4.076687|4.744498|3.815030|3.023356|2.819804|3.154410|6.201342|0.079598|0.098676|0.163442|0.082791|0.090397|0.103067|0.182805|0.210041|0.500000|
|2.869273|3.576363|4.449765|3.945804|3.054950|2.718528|2.695219|2.814106|3.467702|4.368047|6.366750|9.702563|8.894413|17.697901|8.913315|5.607673|4.913756|5.661538|3.514243|5.658838|5.540306|5.655069|3.877625|2.961170|4.821634|2.804299|3.532025|6.038528|2.768817|2.711492|3.057098|2.776848|2.342019|2.171726|2.306534|4.668201|0.070683|0.099016|0.161969|0.065564|0.065135|0.069158|0.213793|0.157367|0.145739|0.500000|
|2.103312|2.467337|2.840839|2.648379|2.214434|2.020216|2.042951|2.152887|2.547333|2.915145|3.775742|5.687164|5.667874|8.980703|17.708384|8.921476|5.639686|5.007749|4.016176|6.055100|6.622097|9.729212|7.146816|4.586140|7.220299|4.071568|5.519346|4.668140|2.281182|2.356860|2.710126|2.646240|2.269334|2.047813|2.084588|4.188423|0.053571|0.069284|0.093185|0.050446|0.050898|0.055010|0.112635|0.105231|0.099280|0.217065|0.500000|
|2.399817|2.708028|3.268364|3.427296|2.864753|2.452975|2.774019|3.114143|3.885483|4.171726|5.184569|9.711064|8.917136|5.670165|5.008879|5.674470|9.026697|17.714176|7.286550|13.233903|9.332383|5.691480|3.354328|2.810628|4.668650|2.958539|3.621483|7.590116|3.809031|4.135679|5.582743|5.059057|3.703916|3.169778|3.307857|6.184040|0.059387|0.070917|0.100350|0.061294|0.067484|0.079724|0.118792|0.148855|0.230999|0.124172|0.108459|0.500000|
|1.680489|1.904005|2.123409|2.031784|1.767629|1.632505|1.671830|1.766625|2.031818|2.218928|2.694056|3.927735|3.617346|4.479957|6.525747|6.572110|4.476606|3.639462|3.743155|5.642009|6.616314|12.189914|17.387548|8.916540|12.518378|5.872912|7.031090|3.794383|1.932422|2.048795|2.340268|2.400795|2.128393|1.901782|1.877487|3.785736|0.043508|0.053392|0.066520|0.041600|0.042432|0.046204|0.077745|0.077414|0.072975|0.112516|0.231586|0.084944|0.500000|
|1.703219|1.914181|2.170808|2.137005|1.855546|1.683478|1.782783|1.922837|2.243477|2.406972|2.964645|4.214309|3.930137|4.647351|6.513031|7.250959|5.154309|4.095660|4.323971|6.735396|7.137029|12.496467|17.562068|8.877273|10.146485|5.044295|5.718406|4.320732|2.203868|2.398794|2.793933|2.928474|2.572206|2.254482|2.199257|4.359415|0.043720|0.052676|0.067392|0.042942|0.045033|0.050612|0.083879|0.089011|0.078745|0.112469|0.192757|0.095566|0.300292|0.500000|
|1.407212|1.554948|1.710153|1.674591|1.494705|1.385314|1.443517|1.533854|1.731308|1.828796|2.135813|3.034416|2.653445|2.988547|3.773298|4.162381|3.371834|2.784644|3.209274|5.084267|5.834872|7.726609|8.820631|17.557902|16.909484|5.868942|5.044005|3.282288|1.724364|1.864466|2.105356|2.240562|2.061932|1.835093|1.763690|3.571981|0.036716|0.043251|0.052051|0.035815|0.037098|0.040859|0.060384|0.062519|0.058267|0.076363|0.114722|0.068892|0.217992|0.209953|0.500000|
|1.436542|1.582162|1.755456|1.742632|1.554314|1.426957|1.514071|1.626833|1.847968|1.931114|2.261437|3.261267|2.898315|3.129901|3.951824|4.853838|4.102433|3.212023|4.176696|6.546047|7.666290|9.671200|8.893621|17.503905|16.542660|7.257564|5.901411|3.560507|1.890765|2.092231|2.421281|2.660201|2.424650|2.096406|1.979991|3.940376|0.037295|0.043605|0.053265|0.036902|0.038817|0.043517|0.062375|0.067042|0.063619|0.077122|0.110989|0.080082|0.174461|0.217412|0.299633|0.500000|
|1.400116|1.547582|1.681173|1.625722|1.458540|1.366993|1.398152|1.467250|1.638861|1.741923|1.997374|3.021284|2.646175|2.829553|3.480457|4.176815|3.653610|2.923199|3.794578|5.552923|8.212436|7.712345|5.051241|5.883117|16.883211|17.579336|8.826715|3.047997|1.619836|1.736830|1.983613|2.103834|1.904030|1.683108|1.624943|3.286124|0.036755|0.043440|0.051160|0.035380|0.036070|0.038944|0.055108|0.056464|0.059673|0.070557|0.097839|0.073803|0.131872|0.110478|0.132166|0.147320|0.500000|
|1.432888|1.578550|1.737509|1.709847|1.530280|1.415604|1.482645|1.578450|1.779039|1.868781|2.159945|3.254955|2.896332|3.018879|3.742961|4.876802|4.417879|3.345557|4.985111|7.171248|11.126551|9.672130|5.900285|7.254190|16.466761|17.546098|8.949855|3.375026|1.805949|1.981026|2.308478|2.521021|2.266689|1.955752|1.858072|3.700914|0.037344|0.043753|0.052720|0.036633|0.038112|0.042103|0.058706|0.062337|0.064802|0.073377|0.100806|0.084839|0.134686|0.132082|0.147014|0.216013|0.299427|0.500000|
|1.689784|1.899045|2.110272|2.036204|1.786554|1.650106|1.698459|1.795091|2.050477|2.215771|2.618538|4.184046|3.914099|4.096195|5.252802|7.379968|6.494632|4.621670|6.423088|8.090614|15.035226|12.560445|5.749581|5.070548|10.158202|8.937961|17.695831|3.819572|1.996725|2.143926|2.529801|2.646869|2.286306|1.989417|1.946033|3.865557|0.043769|0.052977|0.065406|0.042183|0.043212|0.047077|0.070945|0.073493|0.082609|0.095551|0.133059|0.111343|0.143138|0.128313|0.110768|0.132985|0.209337|0.220555|0.500000|
|1.677077|1.900817|2.094944|1.982455|1.734293|1.617522|1.631048|1.706008|1.942001|2.127187|2.527939|3.928317|3.627443|4.178381|5.701732|6.677863|4.939588|3.861478|4.334134|6.061696|8.614905|12.277082|7.089306|5.878625|12.446306|8.868448|17.368117|3.571985|1.842465|1.944129|2.239273|2.298142|2.018819|1.794063|1.771926|3.569928|0.043651|0.053765|0.065577|0.041263|0.041549|0.044536|0.070918|0.070361|0.075065|0.101743|0.166236|0.091243|0.208321|0.143754|0.131745|0.134756|0.215967|0.174351|0.297566|0.500000|
|2.483502|2.494487|2.900302|3.645575|3.611084|2.874752|4.471439|6.501557|6.695922|4.585564|3.964225|4.578480|2.962426|2.576243|2.291838|2.261582|2.508539|2.905095|2.375913|4.691139|3.671730|2.708984|1.889279|1.703757|2.784729|1.619733|1.773775|16.517590|17.601432|8.895763|5.610274|4.183573|3.980630|4.753821|7.220897|17.765336|0.061035|0.061385|0.077066|0.076212|0.111258|0.225821|0.094596|0.123973|0.099877|0.069448|0.057954|0.087429|0.049825|0.056587|0.045034|0.048864|0.041689|0.046202|0.050290|0.046996|0.500000|
|2.664928|2.686971|3.151697|4.007416|3.941149|3.094047|4.842977|7.031438|7.416765|5.064505|4.261601|5.270047|3.302524|2.742736|2.409510|2.408083|2.761680|3.309483|2.637586|5.255418|4.049030|2.841400|1.930797|1.734395|2.869122|1.698530|1.880298|16.554940|17.539535|8.907075|6.374458|4.492766|4.002712|4.438712|6.222376|13.075859|0.065006|0.065730|0.083521|0.081228|0.117841|0.223196|0.097114|0.127003|0.123203|0.072700|0.059879|0.104647|0.050805|0.056958|0.045291|0.049698|0.043863|0.048570|0.054245|0.049651|0.301646|0.500000|
|2.397641|2.601106|3.162143|3.655011|3.151326|2.576137|3.290023|4.070861|5.389159|4.909837|5.573590|7.624874|5.440141|4.105014|3.617412|3.797946|4.785158|6.186969|4.433441|9.452642|6.160348|4.229813|2.759210|2.394587|3.867156|2.326935|2.654482|13.281027|6.968181|8.944712|17.774243|8.972796|5.674176|4.967415|5.704718|9.590813|0.058780|0.065922|0.091646|0.065234|0.079063|0.108065|0.120685|0.190229|0.178407|0.099853|0.084740|0.211630|0.070101|0.082867|0.060810|0.069595|0.058340|0.067378|0.077068|0.067926|0.141813|0.172357|0.500000|
|1.850858|1.991401|2.308400|2.514276|2.249783|1.942918|2.324038|2.706950|3.211553|3.051455|3.457938|4.929066|4.014424|3.383697|3.361865|3.908439|5.001386|5.095829|5.718479|15.287361|7.672454|4.713891|3.040887|2.758345|4.403753|2.676414|2.930525|7.036091|4.085483|5.622141|8.953719|17.694418|8.819828|5.612609|4.977289|8.288090|0.046658|0.052046|0.067521|0.050241|0.058368|0.074409|0.083757|0.111301|0.107522|0.081039|0.080339|0.162071|0.073812|0.091203|0.068793|0.084334|0.065952|0.081211|0.085222|0.071778|0.096449|0.105311|0.217953|0.500000|
|1.573055|1.650280|1.862217|2.038691|1.898931|1.666858|2.012496|2.332696|2.608528|2.393868|2.555396|3.459171|2.675151|2.399090|2.400971|2.666878|3.065268|3.065925|3.421769|7.687094|5.231684|3.437402|2.360803|2.259384|3.633369|2.138762|2.221858|5.635151|3.543850|4.926866|5.659083|8.911671|17.716053|8.934658|5.683015|9.601735|0.040171|0.043194|0.053224|0.044011|0.051933|0.066765|0.064089|0.080682|0.074259|0.060357|0.060425|0.092587|0.058465|0.070762|0.058338|0.069596|0.053847|0.064911|0.063251|0.055591|0.090605|0.091065|0.124576|0.212235|0.500000|
|1.593176|1.635566|1.831565|2.055132|1.972909|1.723431|2.166752|2.558598|2.745899|2.400547|2.429199|3.147088|2.308325|2.081789|2.018343|2.136429|2.383781|2.493764|2.497183|5.233584|3.910495|2.720175|1.909311|1.812623|2.942570|1.707257|1.784870|5.986691|4.109318|5.635217|4.964254|5.613441|8.827893|17.727520|8.981941|16.807228|0.040700|0.042328|0.051135|0.046147|0.056765|0.076561|0.061074|0.076268|0.067647|0.054032|0.051569|0.074940|0.048702|0.057224|0.047824|0.054233|0.043683|0.050468|0.050495|0.045889|0.113602|0.103721|0.107792|0.122976|0.212753|0.500000|
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