Version2.2
2021-02-06T16:09:05Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
14-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1cccc(c1C)N(C[C@@H]2C=c3ccc(cc3=[NH+]C2=O)OC)C(=O)c4ccc(cc4)F C39928502
RHF
6-31G(d)
(6D,7F)
Cc1cccc(c1C)N(C[C@@H]2C=c3ccc(cc3=[NH+]C2=O)OC)C(=O)c4ccc(cc4)F
C01[X(C26H24F1N2O3)]
162
C1
528
COc1ccc2=C[C@H](C(=O)[NH+]=c2c1)CN(c1cccc(c1C)C)C(=O)c1ccc(cc1)F
COc1ccc2=C[C@H](C(=O)[NH+]=c2c1)CN(c1cccc(c1C)C)C(=O)c1ccc(cc1)F
COC1=CC2=[NH+]C(=O)[C@H](CN(C(=O)c3ccc(F)cc3)c4cccc(C)c4C)C=C2C=C1
InChIKey=DPVNKFILICRFKD-FQEVSTJZSA-O
InChI=1S/C26H23FN2O3/c1-16-5-4-6-24(17(16)2)29(26(31)18-7-10-21(27)11-8-18)15-20-13-19-9-12-22(32-3)14-23(19)28-25(20)30/h4-14,20H,15H2,1-3H3/p+1/t20-/m0/s1
InChI=1/C26H23FN2O3/c1-16-5-4-6-24(17(16)2)29(26(31)18-7-10-21(27)11-8-18)15-20-13-19-9-12-22(32-3)14-23(19)28-25(20)30/h4-14,20H,15H2,1-3H3/p+1/t20-/m0/s1/fC26H24FN2O3/h28H/q+1
Cc1cccc(c1C)N(C[C@@H]2C=c3ccc(cc3=[NH+]C2=O)OC)C(=O)c4ccc(cc4)F
C01[X(C26H24F1N2O3)]
162
C01
528
COc1ccc2=C[C@H](C(=O)[NH+]=c2c1)CN(c1cccc(c1C)C)C(=O)c1ccc(cc1)F
CO[C]1[CH]=[CH][C]2[C]([CH]1)NC(=O)[C@@H](C=2)CN([C]1[CH][CH][CH][C]([C]1C)C)C(=O)[C]1[CH][CH][C]([CH][CH]1)F
CO[C]1[CH][C]2NC(=O)[C@H](CN([C]3[CH][CH][CH][C](C)[C]3C)C(=O)[C]4[CH][CH][C](F)[CH][CH]4)C=C2C=C1
InChIKey=NSUQVBJYXDDVDA-FQEVSTJZSA-N
InChI=1S/C26H24FN2O3/c1-16-5-4-6-24(17(16)2)29(26(31)18-7-10-21(27)11-8-18)15-20-13-19-9-12-22(32-3)14-23(19)28-25(20)30/h4-14,20H,15H2,1-3H3,(H,28,30)/t20-/m0/s1
InChI=1/C26H24FN2O3/c1-16-5-4-6-24(17(16)2)29(26(31)18-7-10-21(27)11-8-18)15-20-13-19-9-12-22(32-3)14-23(19)28-25(20)30/h4-14,20H,15H2,1-3H3,(H,28,30)/t20-/m0/s1/f/h28H
3146.8628102861
-1431.2942516
1-A
16527.3905
113
415
528
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
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7.68035
14.7892 -4.2156 0.8949
15.4043
|XX|YY|ZZ|XY|XZ|YZ|
-63.1274 -152.6038 -175.2729 19.3764 -0.3261 -1.3841
|XX|YY|ZZ|XY|XZ|YZ|
67.2073 -22.2691 -44.9382 19.3764 -0.3261 -1.3841
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
561.2050 9.3454 2.6262 108.2322 51.2085 18.0227 -19.6179 7.5299 16.1803 -31.6425
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-11499.0446 -4453.7475 -1415.1756 1283.4199 228.1349 121.5183 64.1685 32.1894 17.6808 -2692.3032 -2704.2383 -895.5698 -100.8563 16.3231 -18.2689
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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|
15.5966 22.2435 27.2369 33.5886 42.3464 51.8463 67.8812 90.7963 101.7141 109.2423 119.4325 130.0101 148.3484 158.7684 169.4210 187.3805 195.2537 211.2858 216.4207 248.4090 264.0344 264.8437 292.8951 311.0567 326.5626 341.4642 345.0114 357.0394 393.2394 434.9326 443.2857 452.8345 456.9209 464.4615 486.4672 492.4627 502.3439 511.9246 525.3563 552.3075 568.6517 579.3865 587.0551 604.9280 649.9203 656.4589 678.5617 690.0788 693.2381 701.9279 732.2903 753.4149 778.2416 779.3414 801.0329 817.9401 822.1809 839.6766 864.8734 873.9677 888.3274 905.2464 908.3100 910.0236 921.9219 931.8861 933.3788 961.7321 984.1679 1023.8805 1048.8210 1050.7218 1066.5890 1084.9385 1087.9344 1105.9652 1110.2483 1111.7232 1118.4774 1119.4519 1129.1664 1137.7772 1152.7211 1172.6316 1181.1914 1185.6462 1197.2464 1232.2229 1245.1792 1253.6746 1276.8764 1287.0876 1287.9143 1299.9834 1302.3585 1315.9780 1324.3506 1328.0527 1345.1459 1347.0144 1374.1572 1393.4056 1403.4663 1414.9242 1441.9767 1447.5839 1456.4606 1488.7673 1494.8929 1537.0615 1541.3030 1556.2125 1563.5797 1566.0031 1570.9000 1575.6481 1605.4260 1609.1944 1624.6358 1632.0811 1632.3505 1640.9965 1645.1770 1648.5864 1649.4493 1651.6296 1653.4041 1666.4564 1699.1076 1715.9338 1781.2395 1782.2534 1799.7489 1802.8574 1814.8780 1845.7107 1880.4229 2043.5372 3208.7173 3218.7883 3252.0085 3262.2260 3263.2464 3273.8181 3281.2868 3296.5040 3313.9778 3340.1266 3343.5873 3367.8583 3374.9564 3379.8197 3387.4001 3394.4077 3396.4086 3399.2590 3405.1212 3414.1514 3422.5795 3427.6757 3436.5698 3818.4756
6.8589 4.5474 5.4619 5.9633 3.8758 5.1270 4.0996 5.2896 5.3565 4.1764 3.3675 1.3166 4.6596 4.9173 4.8112 1.1211 3.8375 4.5395 1.5528 4.1921 2.8050 3.4630 3.3318 4.5306 4.9031 6.0169 5.2471 2.6742 3.4873 5.3135 5.5624 3.5233 4.7862 3.1071 3.4143 3.9724 4.3540 5.1380 4.3637 4.6777 3.1575 4.5911 4.0893 3.7952 6.0927 6.4879 5.1120 3.5702 1.6981 5.0001 4.3730 3.7052 4.2340 3.9855 3.0975 3.5514 2.8151 4.4955 4.9529 3.7289 4.7594 1.6195 1.6201 4.7806 3.3473 1.8543 1.2424 1.7891 2.7336 3.2104 1.3911 2.6874 1.7267 1.5604 1.4680 1.3638 5.0079 2.7788 1.3687 1.4459 2.1433 2.0252 1.4337 2.3522 1.6274 2.6301 1.6576 1.9780 2.2112 1.5528 3.6086 1.2048 1.2626 2.1781 4.2209 1.4888 1.8529 1.6119 1.9294 1.7698 2.2683 1.7799 4.0140 1.7238 2.4640 1.2948 2.6324 2.5241 1.8917 1.7615 1.8727 1.5961 1.2850 2.6900 2.4856 1.2293 1.6326 1.8954 1.2659 1.3177 1.1805 1.2466 1.1501 1.0475 1.1470 2.2477 1.5249 2.0477 2.7441 3.2607 6.3804 6.1776 5.6856 5.5662 5.5569 6.1080 11.2371 9.9466 1.0397 1.0422 1.0314 1.1013 1.0856 1.0996 1.0605 1.1015 1.0990 1.1109 1.1095 1.0887 1.0933 1.0929 1.1066 1.0983 1.0925 1.0906 1.0930 1.0967 1.0930 1.0986 1.0939 1.0793
0.0010 0.0013 0.0024 0.0040 0.0041 0.0081 0.0111 0.0257 0.0327 0.0294 0.0283 0.0131 0.0604 0.0730 0.0814 0.0232 0.0862 0.1194 0.0429 0.1524 0.1152 0.1431 0.1684 0.2583 0.3081 0.4133 0.3680 0.2009 0.3177 0.5922 0.6440 0.4257 0.5887 0.3949 0.4761 0.5676 0.6473 0.7933 0.7096 0.8407 0.6016 0.9080 0.8303 0.8183 1.5163 1.6473 1.3868 1.0017 0.4808 1.4515 1.3817 1.2392 1.5109 1.4262 1.1710 1.3999 1.1212 1.8675 2.1828 1.6781 2.2128 0.7819 0.7875 2.3326 1.6762 0.9488 0.6377 0.9750 1.5600 1.9829 0.9016 1.7481 1.1573 1.0821 1.0237 0.9829 3.6370 2.0235 1.0088 1.0676 1.6101 1.5447 1.1225 1.9057 1.3378 2.1784 1.3999 1.7695 2.0200 1.4379 3.4664 1.1759 1.2339 2.1688 4.2181 1.5191 1.9148 1.6750 2.0569 1.8920 2.5236 2.0361 4.6584 2.0333 3.0186 1.5986 3.2900 3.2961 2.4907 2.4519 2.6212 2.2774 1.8510 3.8868 3.6139 1.7981 2.4791 2.8918 1.9686 2.0680 1.8534 1.9778 1.8340 1.6774 1.8386 3.6125 2.4561 3.3505 4.6676 5.6567 11.9272 11.5614 10.8506 10.6593 10.7839 12.2596 23.4107 24.4732 6.3067 6.3616 6.4266 6.9056 6.8112 6.9438 6.7273 7.0522 7.1114 7.3022 7.3080 7.2753 7.3373 7.3554 7.4810 7.4558 7.4253 7.4247 7.4666 7.5319 7.5439 7.6045 7.6117 9.2720
1.4751 0.4461 1.4158 0.1633 0.2479 0.1741 0.0762 2.8018 2.5942 0.5053 0.8636 0.1343 0.7918 6.1099 6.8744 0.9459 4.0991 3.4426 2.0474 2.4509 4.3327 0.5942 4.6757 2.2781 4.2489 2.6668 7.2103 4.0289 3.8650 0.7872 2.2701 9.7250 5.1313 1.6330 42.0606 5.3227 37.1072 24.4846 9.6931 0.6170 0.6384 12.4004 2.9530 8.2824 16.1335 10.0119 30.7209 20.8190 45.3842 3.1270 0.6654 28.5594 8.3671 6.0366 10.5906 10.4156 21.0440 4.1755 46.3825 20.5696 5.5235 24.0750 3.7565 2.7114 17.3949 127.8937 1.6845 51.9710 71.3750 38.0100 9.3965 76.7503 3.6459 2.8073 7.2624 1.3628 106.9511 5.8952 6.7733 8.3529 16.6640 63.7446 5.2953 46.1263 0.7353 11.2528 2.4533 10.7437 16.1009 165.4824 74.9527 34.4976 3.4915 9.0765 18.7331 255.3337 6.9146 98.1263 645.8871 20.6305 31.8425 2.6892 136.7354 66.0749 212.4614 2.4629 125.7595 362.7179 5.1003 118.2063 127.3964 88.4823 11.3076 226.2677 115.4759 4.7965 345.1072 4.2666 2.9561 5.9582 6.6714 100.1824 9.6137 12.4474 14.2272 198.3307 110.4489 647.5704 50.4903 37.3123 24.9016 10.3841 5.8056 49.1024 157.5159 1011.8633 368.2091 417.9270 20.1405 22.4303 20.7824 17.6111 0.2958 20.1097 13.9292 23.5160 26.5498 16.1505 5.6689 2.6349 0.5459 18.0106 8.1617 11.6488 1.0662 2.3542 1.9198 1.9649 0.2322 1.6381 1.3633 105.6914
1.7704 2.6940 2.3322 3.3860 8.0432 0.9308 3.1120 1.2327 1.3340 1.9436 1.1987 0.5912 0.9177 0.6925 0.9855 0.1870 1.0139 1.4789 1.0149 4.4854 0.1697 3.0464 2.6287 1.8656 1.1018 8.7779 0.3711 0.6899 6.6403 16.0010 0.5889 1.3112 3.9429 0.8599 3.1847 3.8568 1.0617 1.7983 2.3488 5.0568 0.1439 2.2470 0.6362 1.0292 2.9992 4.5932 13.5061 4.9591 2.1811 5.9518 2.4976 6.9191 4.6491 2.9136 6.5577 24.1034 5.3265 8.7013 2.3905 2.2263 2.8298 0.9326 4.4763 28.7723 6.4777 1.6242 2.5022 1.0825 7.4151 87.4943 4.0317 7.1885 14.2678 6.1076 1.6900 0.5920 12.0106 3.7751 1.4931 0.6360 6.9421 23.1680 1.3224 5.5852 0.1329 18.7940 2.2662 15.7178 10.9168 5.1364 8.6015 4.9086 3.6336 1.6525 4.2187 49.1831 40.2355 28.3658 129.4879 116.9373 11.9660 3.9852 6.6038 19.1272 14.4016 1.5569 18.5970 3.9353 28.6276 20.7062 10.3170 71.7835 9.5106 17.6572 5.0924 15.3791 29.4441 15.1630 17.4818 22.1476 39.6931 40.6883 12.0054 26.8091 8.6173 35.2600 2.3269 102.5699 2.8504 20.0006 8.4198 16.8211 17.9263 98.0975 62.9029 172.8121 32.9125 30.5250 89.4663 138.1040 120.8072 53.9316 105.4053 75.6012 54.2381 59.6612 48.6411 35.5470 26.8124 81.2568 61.5881 69.5166 158.0724 196.9089 60.1276 49.7010 90.9860 109.6597 61.1055 165.5320 54.2257 45.5691
0.7296 0.7162 0.7450 0.6883 0.7369 0.7303 0.7477 0.7398 0.7313 0.7299 0.7436 0.7333 0.7283 0.6985 0.4714 0.7357 0.6054 0.7431 0.5806 0.1822 0.7171 0.7409 0.6931 0.6934 0.4264 0.6893 0.7272 0.6781 0.1831 0.3467 0.5682 0.6645 0.3065 0.3490 0.7435 0.3649 0.3209 0.6573 0.2940 0.7424 0.5614 0.1163 0.7135 0.7476 0.3134 0.0161 0.0817 0.2432 0.4951 0.7490 0.3077 0.0976 0.7359 0.7174 0.4319 0.4381 0.3275 0.1612 0.4954 0.7420 0.6210 0.7264 0.6705 0.0690 0.7259 0.6625 0.6285 0.1857 0.7260 0.2471 0.7452 0.5178 0.5590 0.0190 0.4652 0.4401 0.5294 0.1208 0.5289 0.7433 0.3513 0.3777 0.6108 0.4792 0.7487 0.1629 0.7404 0.6085 0.5989 0.6504 0.7320 0.4398 0.7493 0.3829 0.3064 0.2902 0.2872 0.4182 0.5053 0.2312 0.3220 0.4646 0.0805 0.7277 0.6924 0.7046 0.1923 0.4388 0.2236 0.2897 0.1191 0.3313 0.6587 0.4754 0.0703 0.5095 0.7368 0.4431 0.6549 0.5019 0.3418 0.5337 0.7314 0.7383 0.7331 0.3527 0.7495 0.4891 0.6445 0.3857 0.7326 0.6756 0.7498 0.5329 0.4853 0.1465 0.2164 0.2558 0.0388 0.0256 0.0216 0.7301 0.3219 0.6540 0.1659 0.6864 0.7083 0.7467 0.7059 0.6181 0.3236 0.6386 0.4805 0.1274 0.4722 0.5483 0.4400 0.1691 0.2439 0.2538 0.1387 0.2787
0.8437 0.8346 0.8539 0.8154 0.8485 0.8441 0.8556 0.8504 0.8448 0.8438 0.8529 0.8462 0.8428 0.8225 0.6408 0.8478 0.7542 0.8526 0.7347 0.3083 0.8353 0.8512 0.8188 0.8190 0.5978 0.8161 0.8421 0.8082 0.3095 0.5149 0.7247 0.7985 0.4692 0.5174 0.8529 0.5347 0.4858 0.7932 0.4544 0.8521 0.7191 0.2084 0.8328 0.8556 0.4772 0.0317 0.1511 0.3913 0.6623 0.8565 0.4706 0.1778 0.8479 0.8355 0.6033 0.6093 0.4935 0.2776 0.6625 0.8519 0.7662 0.8415 0.8028 0.1290 0.8412 0.7970 0.7718 0.3132 0.8413 0.3963 0.8540 0.6823 0.7171 0.0373 0.6350 0.6113 0.6923 0.2156 0.6918 0.8528 0.5199 0.5483 0.7584 0.6479 0.8563 0.2801 0.8509 0.7566 0.7492 0.7882 0.8453 0.6109 0.8567 0.5538 0.4691 0.4499 0.4462 0.5897 0.6714 0.3756 0.4871 0.6345 0.1491 0.8424 0.8182 0.8267 0.3226 0.6100 0.3655 0.4493 0.2128 0.4977 0.7942 0.6444 0.1314 0.6751 0.8485 0.6141 0.7915 0.6684 0.5094 0.6960 0.8448 0.8494 0.8460 0.5215 0.8568 0.6569 0.7838 0.5567 0.8457 0.8064 0.8570 0.6953 0.6535 0.2555 0.3558 0.4074 0.0746 0.0498 0.0423 0.8440 0.4870 0.7908 0.2846 0.8140 0.8292 0.8550 0.8276 0.7640 0.4890 0.7794 0.6491 0.2260 0.6415 0.7083 0.6111 0.2892 0.3921 0.4049 0.2436 0.4359
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
6 6 6 6 6 6 6 6 7 6 6 1 6 6 6 6 6 6 6 7 1 6 8 8 6 6 8 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
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 15.99491 12.00000 12.00000 15.99491 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
8029.1855 23848.2027 28543.7783
0.99969 0.02484 -0.00334 -0.02486 0.99967 -0.00685 0.00317 0.00693 0.99997
1
0.01079 0.00363 0.00303
0.22477 0.07568 0.06323
22.44 32.00 39.19 48.33 60.93 74.60 97.67 130.64 146.34 157.18 171.84 187.06 213.44 228.43 243.76 269.60 280.93 303.99 311.38 357.41 379.89 381.05 421.41 447.54 469.85 491.29 496.39 513.70 565.78 625.77 637.79 651.53 657.41 668.26 699.92 708.54 722.76 736.55 755.87 794.65 818.16 833.61 844.64 870.36 935.09 944.50 976.30 992.87 997.42 1009.92 1053.60 1084.00 1119.72 1121.30 1152.51 1176.83 1182.93 1208.11 1244.36 1257.44 1278.10 1302.45 1306.86 1309.32 1326.44 1340.78 1342.92 1383.72 1416.00 1473.14 1509.02 1511.75 1534.58 1560.98 1565.29 1591.24 1597.40 1599.52 1609.24 1610.64 1624.62 1637.01 1658.51 1687.16 1699.47 1705.88 1722.57 1772.89 1791.54 1803.76 1837.14 1851.83 1853.02 1870.39 1873.80 1893.40 1905.45 1910.77 1935.36 1938.05 1977.11 2004.80 2019.27 2035.76 2074.68 2082.75 2095.52 2142.00 2150.82 2211.49 2217.59 2239.04 2249.64 2253.13 2260.17 2267.01 2309.85 2315.27 2337.49 2348.20 2348.59 2361.03 2367.04 2371.95 2373.19 2376.33 2378.88 2397.66 2444.64 2468.85 2562.81 2564.27 2589.44 2593.91 2611.20 2655.57 2705.51 2940.19 4616.63 4631.12 4678.91 4693.62 4695.08 4710.29 4721.04 4742.93 4768.07 4805.70 4810.68 4845.60 4855.81 4862.81 4873.71 4883.80 4886.67 4890.78 4899.21 4912.20 4924.33 4931.66 4944.46 5493.93
0.484444
0.511002
0.511946
0.424958
-1430.809808
-1430.783250
-1430.782305
-1430.869294
2.917625D-04
MUNgauss
RevisionA2.1
retrievium
06-Feb-2021
DUDE Cc1cccc(c1C)N(C[C@@H]2C=c3ccc(cc3=[NH+]C2=O)OC)C(=O)c4ccc(cc4)F C39928502
RHF
6-31G(d)
(6D,10F)
C1
431.177096
|X|Y|Z|
59.330675 109.175885 32.980613
59.779862
25
|36.858105|
|12.597368|36.858105|
|7.603456|13.746021|36.858105|
|5.022305|7.881832|13.746604|36.858105|
|4.434573|6.842903|7.983651|13.823943|36.858105|
|5.013821|7.932109|6.926379|7.951416|13.702449|36.858105|
|7.509772|13.560770|7.897432|6.798009|7.849386|13.679963|36.858105|
|6.510094|7.553471|5.020557|4.415276|4.982420|7.493275|12.595978|36.858105|
|3.809909|5.103113|4.548577|5.160978|7.871269|13.237889|7.732706|6.488766|53.358707|
|3.300091|4.172478|3.818959|4.289119|5.939968|7.742550|5.685475|5.229760|17.985282|36.858105|
|2.711934|3.351133|3.294890|3.882463|5.214977|5.496171|4.118185|3.691997|10.177407|12.055921|36.858105|
|2.787558|3.503900|3.594903|4.424932|5.953404|5.611768|4.144517|3.527056|8.919994|8.782460|17.580289|0.500000|
|2.371757|2.800530|2.726602|3.072807|3.792558|4.020628|3.326901|3.156670|6.873657|7.716684|12.780225|0.249440|36.858105|
|2.076294|2.393125|2.323177|2.578254|3.101197|3.287463|2.803808|2.739784|5.587800|5.528805|7.631645|0.162067|14.201776|36.858105|
|1.865383|2.095995|2.028802|2.202505|2.556296|2.702950|2.402105|2.396243|4.382373|4.118962|4.956316|0.117072|7.760987|13.110445|36.858105|
|1.679297|1.862773|1.803204|1.942971|2.226385|2.347645|2.114482|2.131395|3.766992|3.346929|3.871000|0.093384|5.207498|7.843528|14.292598|36.858105|
|1.637863|1.821564|1.766561|1.913014|2.204725|2.320937|2.073729|2.087751|3.768389|3.226771|3.742050|0.089404|4.601302|6.802767|7.929517|13.163301|36.858105|
|1.759281|1.986131|1.931539|2.121053|2.494272|2.624129|2.288789|2.277410|4.380689|3.712677|4.467950|0.103423|5.181705|7.721011|6.714840|7.684776|13.715458|36.858105|
|1.987472|2.291650|2.232300|2.492803|3.017412|3.182809|2.687644|2.626105|5.513810|4.942754|6.610985|0.141585|7.881634|13.069183|7.644954|6.735366|7.960861|13.746929|36.858105|
|2.131296|2.508124|2.466347|2.818886|3.517568|3.661867|2.970990|2.826123|6.537600|5.489841|7.701206|0.162818|6.909791|7.925899|5.139183|4.574747|5.255547|8.033776|14.241344|53.358707|
|2.019465|2.356130|2.325294|2.645787|3.247775|3.349632|2.757735|2.633870|5.808689|4.504081|5.680830|0.130458|5.070342|5.739209|4.219708|4.002210|4.828471|7.416620|9.388931|25.921581|0.500000|
|2.453234|2.992939|2.981654|3.540853|4.698059|4.779848|3.609900|3.267710|8.860274|7.402223|12.616194|0.253061|7.608478|6.663693|4.421557|3.745744|3.945811|5.162130|7.821651|18.580584|0.261497|36.858105|
|2.503167|3.093754|3.163516|3.879503|5.223168|4.966005|3.664836|3.205307|8.545909|5.968002|8.013795|0.206590|5.292591|4.732006|3.483046|3.069466|3.265222|4.142291|5.481650|11.604779|0.219966|16.098191|73.516695|
|1.485078|1.631144|1.582826|1.698674|1.927203|2.021105|1.834835|1.859208|3.213682|2.668178|2.990894|0.073482|3.509836|4.660419|5.414273|8.294519|14.741006|8.032931|5.285919|5.473170|0.108429|3.165313|4.863895|73.516695|
|1.413952|1.548564|1.506045|1.615349|1.825376|1.906894|1.734438|1.756450|3.015180|2.423393|2.682037|0.066528|2.983230|3.754921|3.985147|5.207224|7.980306|6.691292|4.503173|5.086641|0.106815|2.942096|4.663769|23.733538|36.858105|
|3.315847|4.136065|3.696541|4.057806|5.528619|7.580764|5.760612|5.589201|18.909876|8.008715|5.841738|0.137046|4.344892|3.873428|3.074283|2.740923|2.846147|3.385652|4.128824|6.861392|0.131680|6.188785|10.959788|4.358386|2.350756|36.858105|
|2.799828|3.334721|3.027787|3.293901|4.258851|5.323189|4.369048|4.498503|11.672643|7.375730|5.912832|0.129720|4.719805|4.473818|3.493591|3.150884|3.353610|4.107010|5.026419|8.311780|0.159166|6.637195|10.611983|5.061019|2.727281|15.747037|73.516695|
|3.396440|4.135171|3.694462|3.933378|4.977147|6.321905|5.414628|5.268396|10.374963|5.037206|4.107544|0.103937|3.256769|2.995621|2.489632|2.284479|2.394724|2.796434|3.225225|5.250915|0.107034|4.474921|8.636941|3.781078|2.087657|12.740843|14.428419|36.858105|
|3.041961|3.452456|3.046056|3.114620|3.687362|4.515087|4.296393|4.651249|7.147443|4.012880|3.344383|0.084133|2.826579|2.691355|2.306572|2.164302|2.288078|2.631431|2.915492|4.557763|0.094645|3.610289|6.695819|3.680688|2.058284|7.766186|11.995135|13.670798|36.858105|
|2.849208|3.118650|2.800956|2.815141|3.173982|3.675641|3.630224|3.857782|5.361759|3.146478|2.730651|0.070606|2.357467|2.263037|1.981650|1.882669|1.991143|2.255773|2.442258|3.764704|0.079273|2.944006|5.557101|3.260955|1.845226|5.089404|8.122641|7.894305|13.798567|36.858105|
|2.920638|3.222516|2.982794|3.011317|3.312287|3.663449|3.594449|3.578701|5.037174|2.928272|2.601769|0.069024|2.220339|2.109436|1.845498|1.746934|1.839793|2.082020|2.265218|3.526581|0.074443|2.816317|5.491108|3.016126|1.707171|4.488679|6.899438|6.920538|8.033630|13.803387|36.858105|
|3.204737|3.720841|3.554624|3.702902|4.116823|4.402103|4.130251|3.799309|5.802474|3.239376|2.900433|0.078349|2.400611|2.238453|1.929039|1.803502|1.889716|2.156172|2.394374|3.808010|0.079872|3.159825|6.394384|3.065317|1.721822|5.001168|7.234744|7.910139|6.872062|7.887549|13.820966|36.858105|
|3.498125|4.344173|4.106830|4.478257|5.475034|6.136176|5.224679|4.571134|8.311883|4.213535|3.668388|0.098138|2.900723|2.648750|2.224222|2.045684|2.136287|2.474069|2.831466|4.624833|0.095389|4.021560|8.299829|3.403756|1.889332|7.458908|9.572867|13.699278|7.934332|6.850907|8.014970|13.771162|36.858105|
|2.612483|2.782852|2.618359|2.608941|2.770302|2.974246|2.976046|2.974905|4.020179|2.435958|2.208235|0.059186|1.925006|1.844053|1.639398|1.565541|1.647101|1.840870|1.971491|3.019498|0.063938|2.373179|4.594440|2.732851|1.556368|3.422700|5.463548|4.675063|5.328113|8.186782|14.408358|8.190411|5.321134|97.533100|
|17.543222|8.810204|5.944561|4.310057|3.957796|4.547147|6.598319|6.463101|4.932864|3.286967|2.679565|0.076065|2.396801|2.094217|1.902408|1.706590|1.647187|1.751632|1.975409|2.838072|0.054474|2.376974|4.226474|2.655210|1.412446|3.133052|4.815308|3.100111|2.825074|2.614924|2.613615|2.806552|3.080990|5.283867|0.500000|
|17.556550|8.815003|5.858801|4.278192|3.963538|4.598446|6.723125|6.695993|4.984417|3.114826|2.555486|0.071630|2.243582|1.995390|1.796873|1.633414|1.606530|1.728509|1.935365|2.829406|0.055229|2.361797|4.296958|2.603075|1.403269|3.339246|5.018779|3.561340|3.288715|3.145620|3.219698|3.446323|3.650859|6.507339|0.302524|0.500000|
|17.600687|8.866656|7.361430|4.795759|3.992226|4.187752|5.556955|4.767598|4.427655|2.869922|2.448037|0.070805|2.158873|1.902518|1.721140|1.557327|1.519910|1.626898|1.825674|2.661400|0.051743|2.238763|4.095311|2.463015|1.323017|2.869771|4.375379|2.962536|2.671650|2.557127|2.673163|2.944921|3.131956|5.505563|0.302365|0.302227|0.500000|
|7.097422|8.949159|17.718857|8.942044|5.673390|4.979797|5.629819|4.097392|4.926541|3.158470|2.810705|0.085068|2.394795|2.071705|1.838274|1.647689|1.612549|1.747588|1.992339|2.964178|0.057460|2.576087|4.848690|2.590621|1.390621|3.067482|4.602116|3.110601|2.654386|2.503948|2.688832|3.145893|3.465199|5.461160|0.155669|0.152125|0.228986|0.500000|
|4.101491|5.623223|8.903957|17.726411|8.931451|5.647539|4.913662|3.534857|5.696525|3.653123|3.517906|0.113448|2.845078|2.417897|2.083013|1.849067|1.823750|2.015875|2.348744|3.607452|0.069680|3.286672|6.491141|2.893917|1.553097|3.449446|5.152738|3.373107|2.738062|2.523809|2.727858|3.334778|3.878917|5.434136|0.100063|0.099148|0.114260|0.215516|0.500000|
|3.547449|4.937548|5.655868|8.907362|17.723906|8.932860|5.618544|4.075766|9.952679|5.928041|5.971766|0.200036|4.126722|3.367974|2.713686|2.358417|2.357387|2.712129|3.335203|5.478302|0.102980|5.687845|12.095298|3.635617|1.939836|5.452029|7.759666|4.766664|3.537133|3.042337|3.172731|3.942646|5.238199|5.998007|0.090101|0.090384|0.090808|0.124344|0.214050|0.500000|
|6.291917|6.558253|4.544429|3.959768|4.326126|5.983055|8.845854|17.545925|7.273760|4.247831|3.189423|0.084605|2.754997|2.458172|2.170344|1.966056|1.951549|2.130467|2.410979|3.548313|0.068885|2.953892|5.252684|3.126220|1.682089|5.157217|7.459547|5.480968|5.174165|4.452912|4.094100|4.196410|4.809301|7.626478|0.163458|0.207332|0.130593|0.106733|0.090220|0.100752|0.500000|
|6.968882|6.908348|4.662029|3.966953|4.239709|5.743788|8.847588|17.577502|6.851463|4.524269|3.320379|0.089268|2.955721|2.571273|2.302223|2.047389|1.977235|2.118053|2.417450|3.459084|0.065582|2.888461|4.977043|3.148546|1.663413|4.338869|6.614488|4.058455|3.730892|3.222438|3.016010|3.154625|3.641194|5.843611|0.223693|0.191208|0.139466|0.110208|0.090371|0.098031|0.302828|0.500000|
|4.776761|5.562744|4.167783|3.940098|4.693072|7.118746|8.796129|17.629527|10.368317|6.334363|4.165871|0.105671|3.578118|3.112747|2.692966|2.382132|2.335110|2.561017|2.979830|4.337804|0.081605|3.650011|6.170005|3.661778|1.934523|6.775433|9.933331|5.731241|5.123757|3.991640|3.539911|3.687619|4.542877|6.542856|0.134576|0.135142|0.104730|0.096007|0.089805|0.111986|0.302773|0.302873|0.500000|
|3.031997|3.642176|3.260629|3.513350|4.539670|5.846452|4.865738|5.023752|12.566211|17.672953|8.750552|0.174712|7.464065|5.938473|4.506091|3.678526|3.539685|4.037705|5.294091|7.480605|0.125687|6.402681|8.983755|5.164802|2.613501|7.649509|14.915269|4.835621|4.118405|3.179743|2.861367|3.052020|3.855512|5.377080|0.085188|0.081299|0.073177|0.076809|0.084725|0.124990|0.115874|0.122855|0.181611|0.500000|
|3.601742|4.577833|4.152709|4.550972|6.002284|7.662067|6.117971|5.486704|12.602741|17.640312|8.839673|0.225201|6.864838|4.825053|3.845561|3.102780|2.901356|3.207999|4.101316|5.898750|0.101431|5.532404|8.428859|4.331900|2.200103|5.878813|9.435710|4.222178|3.470652|2.822932|2.667353|2.945543|3.710813|5.083579|0.102248|0.091584|0.086513|0.095039|0.106425|0.156277|0.118512|0.139325|0.175342|0.301175|0.500000|
|2.400804|2.803536|2.725966|3.020450|3.612192|3.815187|3.271386|3.115755|6.122272|6.722967|8.660346|0.212312|17.692990|9.110004|7.130404|4.767373|3.986094|4.183670|5.604348|6.764560|0.109485|5.482418|7.542677|5.617952|2.675338|3.772681|7.030886|2.923985|2.568398|2.173564|2.057349|2.216804|2.640767|4.051640|0.068472|0.062372|0.060847|0.067013|0.077803|0.105833|0.074704|0.083321|0.096707|0.179600|0.194304|0.500000|
|1.876798|2.094379|2.026534|2.181283|2.496391|2.633626|2.376822|2.373033|4.158717|3.932827|4.559365|0.112350|7.079028|8.758837|17.732707|9.087880|5.618081|4.870906|5.508529|5.675755|0.097170|3.855468|5.556064|7.712844|3.326797|2.844604|5.581513|2.327584|2.156221|1.866109|1.746781|1.827950|2.098001|3.507965|0.053693|0.049868|0.048194|0.051241|0.057348|0.072657|0.059267|0.064376|0.073448|0.117727|0.107125|0.215285|0.500000|
|1.565631|1.715793|1.660707|1.772190|1.999431|2.102374|1.925056|1.952286|3.302818|2.879915|3.226734|0.080036|4.173238|5.564322|8.995435|17.769449|8.812668|5.571113|4.887558|4.954106|0.091175|3.099198|4.657259|13.691595|4.886156|2.399940|4.824474|2.041440|1.955071|1.722195|1.601698|1.644063|1.842574|3.258622|0.044393|0.042345|0.040511|0.042488|0.047032|0.058293|0.050284|0.052650|0.060085|0.087346|0.075822|0.111787|0.214515|0.500000|
|1.692254|1.904192|1.856767|2.037719|2.383826|2.494824|2.182624|2.170900|4.127988|3.338668|3.905219|0.092536|4.194846|5.540480|4.874729|5.514305|8.863749|17.786412|8.947388|9.918765|0.222252|4.751179|7.187977|12.648682|7.400713|3.290499|7.097492|2.800622|2.670526|2.312974|2.134958|2.196277|2.491464|4.262920|0.046476|0.046505|0.043609|0.046821|0.054015|0.072140|0.057209|0.055757|0.067332|0.099549|0.080057|0.096377|0.106216|0.122971|0.500000|
|1.400035|1.541038|1.512070|1.634893|1.847421|1.905283|1.718489|1.718416|2.998070|2.390253|2.701389|0.067693|2.956802|3.683562|3.772263|4.706095|6.998488|6.663980|4.545134|5.294589|0.114020|3.036117|4.872101|16.402638|17.628587|2.331974|4.759552|2.082274|2.031784|1.829864|1.710936|1.739176|1.907451|3.513712|0.038658|0.038516|0.036520|0.038819|0.043942|0.055081|0.045742|0.045040|0.052220|0.070304|0.060157|0.073081|0.087713|0.120076|0.221192|0.500000|
|1.465021|1.603910|1.548807|1.655803|1.880293|1.986235|1.809467|1.848884|3.173261|2.521872|2.734158|0.067040|2.979486|3.703367|3.785317|4.716597|7.021257|6.685220|4.561726|5.285975|0.113162|3.034748|4.823457|16.402605|17.629716|2.527299|5.310017|2.250023|2.248777|2.006960|1.834656|1.833307|2.010341|3.749897|0.040574|0.040618|0.037923|0.039598|0.043958|0.055274|0.049445|0.048355|0.056947|0.076514|0.062899|0.073616|0.087986|0.120158|0.220930|0.297047|0.500000|
|1.318074|1.431324|1.392159|1.483146|1.658184|1.728959|1.590008|1.616032|2.694973|2.152388|2.347092|0.059025|2.602219|3.180433|3.452497|4.447998|5.931736|4.907184|3.625255|4.205058|0.087788|2.527155|4.062671|16.934435|17.705122|2.089010|4.243574|1.880273|1.867700|1.693811|1.571513|1.577369|1.713632|3.252038|0.036661|0.036379|0.034378|0.035912|0.039718|0.048623|0.043153|0.042807|0.049130|0.064244|0.055021|0.066236|0.082959|0.123898|0.145031|0.299338|0.299259|0.500000|
|2.836388|3.158125|2.766884|2.813853|3.322515|4.097472|3.947626|4.512365|6.775679|4.063958|3.350603|0.082400|2.917700|2.827142|2.443170|2.307555|2.446237|2.799060|3.065727|4.668493|0.096233|3.568056|6.335532|3.937842|2.197273|7.294170|13.156583|8.921615|17.751900|8.952218|5.690929|4.954576|5.650816|9.634205|0.075096|0.084610|0.069043|0.067446|0.069081|0.089096|0.136036|0.103017|0.146260|0.122374|0.097028|0.073552|0.063159|0.057877|0.078653|0.059465|0.067472|0.055307|0.500000|
|2.575750|2.735686|2.459963|2.446057|2.708513|3.100215|3.120117|3.401021|4.516968|2.770325|2.430539|0.062805|2.152556|2.094164|1.864829|1.791653|1.897923|2.123783|2.255816|3.404689|0.071855|2.599268|4.822025|3.145892|1.791570|4.139506|6.973117|5.610921|8.863391|17.749255|8.951536|5.638817|4.943337|16.731138|0.066646|0.079336|0.064750|0.062067|0.061598|0.072376|0.109041|0.081475|0.098091|0.079119|0.069887|0.055509|0.048874|0.045884|0.060733|0.049077|0.054359|0.046016|0.213472|0.500000|
|3.077259|3.534935|3.525701|3.686225|3.905138|3.930970|3.713347|3.327738|4.994057|2.883176|2.649544|0.073084|2.211204|2.060512|1.789588|1.676195|1.750538|1.983451|2.191121|3.463027|0.072689|2.873039|5.868620|2.854140|1.605485|4.056266|6.030188|5.620705|4.954623|5.639436|8.961790|17.750592|8.866123|16.745739|0.074212|0.090988|0.080805|0.088866|0.095004|0.104659|0.100590|0.078937|0.088153|0.074730|0.074218|0.057173|0.047340|0.042655|0.056140|0.045286|0.047122|0.041048|0.107607|0.124562|0.500000|
|3.586127|4.678661|4.723321|5.577587|7.136894|7.065695|5.472901|4.369123|8.775874|4.429004|3.982706|0.110566|3.053937|2.730933|2.270919|2.065985|2.141120|2.482785|2.888370|4.777714|0.097261|4.353357|9.428604|3.389274|1.868301|6.797131|8.785302|8.878304|5.638210|4.946644|5.699962|8.997439|17.792369|9.656221|0.087079|0.100132|0.090455|0.108347|0.133652|0.194324|0.121383|0.098510|0.118533|0.107311|0.109592|0.077296|0.059736|0.051565|0.068880|0.052767|0.054619|0.047018|0.124054|0.107468|0.215244|0.500000|
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