Version2.4
2021-06-06T20:24:51Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
11-Sep-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)c1c(c(n(n1)c2ccc(cc2)F)[O-])C3=C(C(=O)N(C3=O)Cc4ccc(cc4)F)N5CCCC5 C35621147
RHF
6-31G(d)
(6D,7F)
CC(C)c1c(c(n(n1)c2ccc(cc2)F)[O-])C3=C(C(=O)N(C3=O)Cc4ccc(cc4)F)N5CCCC5
C01[X(C27H25F2N4O3)]
177
C1
590
Fc1ccc(cc1)CN1C(=O)C(=C(C1=O)c1c(nn(c1[O-])c1ccc(cc1)F)C(C)C)N1CCCC1
Fc1ccc(cc1)CN1C(=O)C(=C(C1=O)c1c(nn(c1[O-])c1ccc(cc1)F)C(C)C)N1CCCC1
CC(C)c1nn(c([O-])c1C2=C(N3CCCC3)C(=O)N(Cc4ccc(F)cc4)C2=O)c5ccc(F)cc5
InChIKey=DZJFPNCVLSEIID-UHFFFAOYSA-M
InChI=1S/C27H26F2N4O3/c1-16(2)23-21(26(35)33(30-23)20-11-9-19(29)10-12-20)22-24(31-13-3-4-14-31)27(36)32(25(22)34)15-17-5-7-18(28)8-6-17/h5-12,16,35H,3-4,13-15H2,1-2H3/p-1
InChI=1/C27H26F2N4O3/c1-16(2)23-21(26(35)33(30-23)20-11-9-19(29)10-12-20)22-24(31-13-3-4-14-31)27(36)32(25(22)34)15-17-5-7-18(28)8-6-17/h5-12,16,35H,3-4,13-15H2,1-2H3/p-1/fC27H25F2N4O3/h35h/q-1
CC(C)c1c(c(n(n1)c2ccc(cc2)F)[O-])C3=C(C(=O)N(C3=O)Cc4ccc(cc4)F)N5CCCC5
C01[X(C27H25F2N4O3)]
177
C01
590
Fc1ccc(cc1)CN1C(=O)C(=C(C1=O)c1c(nn(c1[O-])c1ccc(cc1)F)C(C)C)N1CCCC1
F[C]1[CH][CH][C]([CH][CH]1)CN1C(=O)C(=C(C1=O)N1CCCC1)[C]1[C]([N][N@@]([C]1[O])[C]1[CH][CH][C]([CH][CH]1)F)C(C)C
CC(C)[C]1[N]N([C]([O])[C]1C2=C(N3CCCC3)C(=O)N(C[C]4[CH][CH][C](F)[CH][CH]4)C2=O)[C]5[CH][CH][C](F)[CH][CH]5
InChIKey=PISFAIHRIHUTJU-UHFFFAOYSA-N
InChI=1S/C27H25F2N4O3/c1-16(2)23-21(26(35)33(30-23)20-11-9-19(29)10-12-20)22-24(31-13-3-4-14-31)27(36)32(25(22)34)15-17-5-7-18(28)8-6-17/h5-12,16H,3-4,13-15H2,1-2H3
InChI=1/C27H25F2N4O3/c1-16(2)23-21(26(35)33(30-23)20-11-9-19(29)10-12-20)22-24(31-13-3-4-14-31)27(36)32(25(22)34)15-17-5-7-18(28)8-6-17/h5-12,16H,3-4,13-15H2,1-2H3
3791.2231069405
-1678.3153639
1-A
21375.7393
129
461
590
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8.57261
7.5511 -4.8438 0.8940
9.0156
|XX|YY|ZZ|XY|XZ|YZ|
-289.8522 -224.3848 -226.2482 8.7735 -0.2724 6.6810
|XX|YY|ZZ|XY|XZ|YZ|
-43.0238 22.4436 20.5802 8.7735 -0.2724 6.6810
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
251.8494 1.5532 -59.3067 -6.1811 -168.4767 100.6676 26.5641 -10.1263 3.2410 -13.8044
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-21799.7945 -5718.6172 -4114.1975 267.4552 -528.3217 46.5862 52.0853 87.3070 -48.5239 -4811.3057 -3935.9966 -1659.8500 333.5711 76.3566 -68.0859
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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|
12.7290 16.8129 21.3343 28.3564 29.6259 38.1708 39.9294 43.9907 61.5610 71.1923 79.0381 99.9142 121.8535 127.0689 134.9821 141.1996 147.1824 166.3771 176.8254 210.6726 226.4922 231.5358 253.0334 254.6688 264.5956 285.1312 290.8296 309.0378 329.3865 351.1547 365.2466 368.6344 379.2572 385.6923 406.1625 417.0390 420.5748 457.9697 461.0877 466.8187 471.5290 488.9034 496.3208 508.8984 537.4312 582.9820 588.7370 618.9673 624.3610 636.9611 687.3522 697.5731 698.9968 708.6516 760.4207 775.8351 777.0398 784.6421 790.0292 825.9001 828.6074 841.5127 854.0095 867.4354 879.6521 900.5910 902.5677 914.8913 924.7646 928.1784 931.6391 953.7560 955.2326 959.8200 961.7692 971.9035 992.6498 1006.8850 1014.7828 1025.2458 1044.8774 1071.3445 1073.9368 1075.9284 1105.4799 1108.4002 1109.2972 1116.6760 1118.0955 1131.8810 1160.0880 1180.8398 1189.4751 1190.8189 1205.4984 1226.9791 1233.3286 1257.7120 1259.0346 1274.1456 1281.5179 1282.1117 1293.4654 1304.9592 1318.6556 1322.9835 1325.3872 1331.9551 1343.2548 1358.7884 1377.3816 1380.3355 1403.2045 1404.2038 1438.1971 1445.5573 1464.8718 1467.7765 1480.6789 1488.6963 1490.6502 1496.1199 1523.9002 1528.0396 1544.9367 1552.9403 1557.0155 1562.2270 1578.8771 1582.7645 1592.0549 1616.8668 1633.0806 1634.8670 1636.8756 1637.9564 1646.8257 1649.2819 1661.6997 1673.3233 1690.5579 1691.4240 1696.9986 1734.6428 1782.0271 1794.3100 1795.5274 1810.0824 1821.7162 1825.3295 1949.0601 2019.9847 3179.5077 3186.1688 3205.1587 3210.1210 3210.9154 3214.9836 3223.1513 3241.5311 3253.7072 3256.6441 3265.8732 3266.7701 3282.0612 3290.6883 3295.1908 3317.6425 3346.3121 3373.7948 3374.6949 3375.2410 3383.4522 3395.1527 3399.8080 3440.8898 3460.4436
8.4634 5.7553 4.9918 4.4808 4.4982 4.4382 2.9356 4.9985 6.1455 3.5225 5.8216 4.7345 7.5040 4.5398 6.2769 5.7346 5.3442 8.0835 2.8296 7.1985 5.3587 6.1397 1.2814 4.9819 3.0090 1.1182 1.7548 3.9338 5.6864 7.1241 2.7533 5.5244 5.8821 7.2075 7.0175 5.2010 10.5583 4.1064 4.6600 3.0429 3.2335 5.5622 4.5472 6.3738 4.2195 2.7463 6.3335 4.4085 1.9226 5.4741 6.4646 7.2295 6.7148 4.5524 3.6935 4.4089 4.1631 5.4388 8.6631 6.6438 6.3123 6.8831 6.7031 7.3439 6.8295 6.3835 3.6527 4.3498 4.5161 1.2663 1.2784 1.5891 1.9328 1.9645 1.9095 2.9539 2.4743 1.8186 1.1376 1.9324 1.5850 1.3261 1.4328 1.5082 1.3147 1.4083 2.4124 2.5575 2.1372 3.1814 5.5610 2.0310 2.6753 1.5809 2.1885 2.1389 3.4011 4.0175 1.6759 1.1704 4.2372 1.2206 1.4878 1.9399 2.4679 1.9373 3.5941 2.4305 3.4248 3.5702 4.0418 1.3292 1.7832 1.6688 1.3891 1.3844 1.8570 1.5935 1.3270 1.5559 1.5858 3.9105 1.6300 1.4984 1.3092 1.7584 2.7080 1.2660 3.3823 2.4710 5.4285 3.5376 1.1434 1.0535 1.0981 1.0508 1.0838 1.1242 1.1523 1.0975 2.2125 1.2258 2.6893 8.4129 7.4558 8.0149 7.4596 9.6159 5.6710 6.9907 12.6910 12.4097 1.0474 1.0487 1.0663 1.0755 1.0801 1.0650 1.0721 1.0958 1.0930 1.0895 1.1027 1.0612 1.1002 1.1010 1.1029 1.1071 1.0979 1.0922 1.0901 1.0925 1.0907 1.0960 1.0965 1.0927 1.0935
0.0008 0.0010 0.0013 0.0021 0.0023 0.0038 0.0028 0.0057 0.0137 0.0105 0.0214 0.0278 0.0656 0.0432 0.0674 0.0674 0.0682 0.1318 0.0521 0.1882 0.1620 0.1939 0.0483 0.1904 0.1241 0.0536 0.0875 0.2214 0.3635 0.5176 0.2164 0.4423 0.4985 0.6317 0.6821 0.5330 1.1004 0.5074 0.5837 0.3907 0.4236 0.7833 0.6600 0.9726 0.7181 0.5499 1.2934 0.9951 0.4416 1.3085 1.7995 2.0727 1.9330 1.3470 1.2583 1.5636 1.4810 1.9729 3.1857 2.6701 2.5535 2.8718 2.8804 3.2557 3.1136 3.0504 1.7532 2.1452 2.2755 0.6428 0.6538 0.8517 1.0391 1.0663 1.0407 1.6440 1.4365 1.0863 0.6902 1.1967 1.0195 0.8968 0.9737 1.0287 0.9466 1.0194 1.7490 1.8790 1.5742 2.4014 4.4094 1.6685 2.2301 1.3208 1.8739 1.8972 3.0481 3.7443 1.5652 1.1195 4.1000 1.1822 1.4666 1.9464 2.5283 1.9979 3.7199 2.5406 3.6408 3.8837 4.5179 1.4921 2.0687 1.9387 1.6928 1.7044 2.3477 2.0226 1.7142 2.0316 2.0761 5.1572 2.2302 2.0613 1.8410 2.4984 3.8681 1.8205 4.9677 3.6471 8.1067 5.4488 1.7966 1.6590 1.7336 1.6609 1.7317 1.8016 1.8746 1.8106 3.7255 2.0663 4.5631 14.9148 13.9499 15.2034 14.1694 18.5625 11.0885 13.7231 28.4051 29.8338 6.2383 6.2724 6.4541 6.5296 6.5609 6.4854 6.5623 6.7839 6.8175 6.8081 6.9294 6.6722 6.9826 7.0246 7.0559 7.1794 7.2436 7.3247 7.3146 7.3330 7.3564 7.4436 7.4673 7.6225 7.7146
0.0940 0.1983 0.2792 0.3816 0.4883 1.0596 0.1539 0.3386 1.7253 0.6991 0.0937 0.3610 1.8449 1.4263 5.0416 2.0463 3.7354 4.7909 3.2952 0.4569 1.8321 2.1150 0.0612 4.3670 0.2787 0.6096 0.4550 0.5572 8.8185 9.8124 2.7529 5.4014 0.5650 16.0050 0.9987 1.6338 4.5045 3.6711 5.5807 0.0733 0.1043 5.7017 5.5077 49.4089 1.4003 11.3080 7.3101 13.9476 0.6935 55.5147 28.1822 1.1487 1.7882 28.9280 2.2840 2.7911 1.0269 6.1628 5.7481 17.9938 9.9877 10.0588 35.5910 15.4738 28.6905 49.7858 5.6553 56.9769 6.3272 2.9116 2.6815 68.7697 31.6827 55.9900 9.6825 7.5170 6.4361 19.5479 0.8260 5.2609 0.0011 1.4356 0.3767 3.1795 0.5480 0.2884 2.0499 7.7314 11.6673 35.6615 101.0510 6.0070 54.1336 40.6580 51.0585 1.0412 8.2493 11.9246 2.0406 11.3511 17.4569 20.9082 8.6872 21.0942 6.8008 18.1791 22.2695 8.0167 21.0188 154.8324 131.9241 43.0215 20.0386 34.5153 17.1633 6.7191 25.6415 28.8862 8.4740 51.3056 15.9283 245.5759 10.2458 174.2236 47.3489 287.0158 281.7297 18.4104 17.6061 1.7887 402.3055 436.7352 72.2852 2.5530 1.7533 1.9850 23.9820 2.7010 40.9164 2.3324 414.4339 111.7956 114.8118 355.4639 124.4000 73.1145 76.7174 438.2087 42.6785 202.4627 771.5233 59.7658 28.6229 131.9678 40.8006 27.5411 49.5393 34.6515 32.0812 61.2946 99.1955 47.3346 77.4666 28.6909 39.0126 51.3475 34.2157 4.2367 16.3445 29.7489 8.0599 26.0310 2.5067 12.9950 5.8951 0.9111 10.0829
2.6899 4.2145 4.0664 8.6470 3.2026 0.9979 0.2172 2.1022 1.4414 0.1973 0.8361 0.2423 0.3509 0.6487 1.0633 0.3559 0.8564 0.0566 0.2685 0.9201 2.2318 1.4978 0.7380 0.7106 1.6327 0.3858 0.3655 0.9792 3.2933 1.0904 0.7387 2.7742 2.8670 0.5624 6.0886 0.7719 0.7905 0.1555 0.9841 0.1407 0.0721 1.5155 1.4905 2.6740 2.2808 1.0407 10.6649 3.5139 1.8122 6.8135 18.5140 5.8541 4.0842 11.0852 9.5339 1.7488 3.1952 0.2558 11.2091 7.5993 2.4157 5.9428 3.3112 12.0222 2.4315 21.2552 6.4715 31.7027 21.4804 2.6523 1.3949 0.8723 5.0671 5.0640 4.1360 12.6486 15.4520 2.2001 1.0219 6.7990 9.9887 3.6221 4.4673 2.3627 0.5739 1.3229 7.7231 4.4671 16.4839 17.4798 11.9185 0.8102 12.2548 8.4666 1.5484 3.3489 23.9493 14.4683 7.7958 18.0111 45.9945 4.1308 9.9675 27.6251 11.5845 5.6989 27.7228 11.3713 12.8772 3.7930 5.5978 8.7571 26.1929 18.4039 2.5802 7.3982 9.0096 8.5699 8.0882 42.0856 15.5586 103.0675 12.0186 5.4500 3.1457 14.8859 91.3152 2.2661 6.6798 0.7691 72.5595 64.7360 25.4762 11.6359 22.0083 13.2035 32.0358 8.3194 4.0010 1.7470 57.7028 14.3608 0.8936 69.3557 9.9370 34.3360 18.5105 496.4016 20.4677 111.4446 43.0867 108.0298 8.9906 235.4663 71.1336 116.7496 103.9016 45.5691 74.1483 61.1464 211.9472 61.6917 92.6300 72.2352 37.7261 75.1549 38.2206 33.7159 35.8197 152.1190 37.6913 132.6288 44.5851 113.7328 130.2994 54.4934 33.1896
0.7477 0.7339 0.7081 0.7489 0.7258 0.6185 0.5776 0.7129 0.7449 0.6878 0.5028 0.6418 0.6376 0.4190 0.6947 0.7144 0.2100 0.6572 0.6897 0.1737 0.2293 0.5248 0.5582 0.7433 0.4427 0.2776 0.5781 0.5310 0.2145 0.7361 0.5715 0.6848 0.6674 0.7487 0.7433 0.7392 0.2782 0.6021 0.2370 0.3554 0.7482 0.4559 0.2609 0.4748 0.3211 0.6055 0.5491 0.4742 0.7403 0.5258 0.3175 0.6352 0.5244 0.5398 0.2280 0.6441 0.7410 0.7451 0.4236 0.7065 0.7396 0.4255 0.5156 0.2114 0.5903 0.6445 0.5422 0.0937 0.1507 0.7424 0.6926 0.4751 0.1792 0.2534 0.2269 0.1445 0.0874 0.5985 0.5834 0.6746 0.7477 0.7500 0.7123 0.6025 0.3864 0.4235 0.3241 0.2932 0.2471 0.5622 0.6394 0.4996 0.4719 0.7275 0.4994 0.7495 0.4889 0.6592 0.3110 0.2511 0.5937 0.7496 0.6647 0.6334 0.3244 0.0944 0.6980 0.5331 0.5378 0.7111 0.0804 0.7500 0.7387 0.7265 0.1239 0.7343 0.3055 0.3155 0.6752 0.5592 0.6352 0.2877 0.7432 0.7499 0.7125 0.7422 0.7198 0.7304 0.5340 0.6738 0.4818 0.6619 0.5921 0.7330 0.7312 0.7127 0.7208 0.3646 0.5692 0.7195 0.4972 0.1322 0.7141 0.1023 0.7495 0.3474 0.6733 0.1823 0.5891 0.6811 0.6437 0.2550 0.4530 0.2047 0.2517 0.1205 0.2314 0.3957 0.3241 0.7489 0.1898 0.7136 0.6961 0.0550 0.7332 0.5162 0.6818 0.7162 0.3334 0.3237 0.7237 0.3324 0.7487 0.2271 0.1385 0.1890 0.1989
0.8556 0.8465 0.8291 0.8564 0.8411 0.7643 0.7322 0.8324 0.8538 0.8151 0.6692 0.7818 0.7787 0.5905 0.8199 0.8334 0.3471 0.7932 0.8164 0.2960 0.3731 0.6884 0.7165 0.8528 0.6137 0.4345 0.7326 0.6936 0.3532 0.8480 0.7273 0.8129 0.8005 0.8563 0.8528 0.8500 0.4353 0.7517 0.3832 0.5245 0.8560 0.6263 0.4138 0.6439 0.4862 0.7543 0.7089 0.6433 0.8508 0.6892 0.4820 0.7769 0.6880 0.7011 0.3714 0.7835 0.8513 0.8539 0.5951 0.8280 0.8503 0.5970 0.6803 0.3491 0.7424 0.7838 0.7032 0.1714 0.2619 0.8521 0.8184 0.6441 0.3040 0.4044 0.3699 0.2525 0.1608 0.7488 0.7369 0.8057 0.8556 0.8571 0.8320 0.7519 0.5574 0.5950 0.4895 0.4534 0.3963 0.7197 0.7800 0.6663 0.6412 0.8422 0.6662 0.8568 0.6568 0.7946 0.4745 0.4014 0.7450 0.8569 0.7986 0.7756 0.4899 0.1726 0.8221 0.6955 0.6995 0.8312 0.1489 0.8571 0.8497 0.8416 0.2205 0.8468 0.4680 0.4796 0.8061 0.7173 0.7769 0.4469 0.8527 0.8571 0.8321 0.8520 0.8371 0.8442 0.6962 0.8051 0.6503 0.7966 0.7438 0.8459 0.8447 0.8323 0.8378 0.5343 0.7255 0.8369 0.6642 0.2335 0.8332 0.1857 0.8568 0.5157 0.8048 0.3084 0.7415 0.8103 0.7833 0.4064 0.6235 0.3398 0.4022 0.2151 0.3759 0.5670 0.4895 0.8564 0.3190 0.8329 0.8208 0.1042 0.8461 0.6809 0.8108 0.8346 0.5001 0.4891 0.8397 0.4989 0.8563 0.3702 0.2433 0.3179 0.3319
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61
6 6 6 6 6 6 7 7 6 6 6 6 6 6 9 8 6 6 6 8 7 6 8 6 6 6 6 6 6 6 9 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 15.99491 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
12607.2239 31983.2951 34702.4295
0.99999 0.00101 -0.00535 -0.00073 0.99860 0.05298 0.00539 -0.05298 0.99858
1
0.00687 0.00271 0.00250
0.14315 0.05643 0.05201
18.31 24.19 30.70 40.80 42.63 54.92 57.45 63.29 88.57 102.43 113.72 143.75 175.32 182.82 194.21 203.15 211.76 239.38 254.41 303.11 325.87 333.13 364.06 366.41 380.69 410.24 418.44 444.64 473.91 505.23 525.51 530.38 545.67 554.93 584.38 600.03 605.11 658.92 663.40 671.65 678.43 703.42 714.09 732.19 773.24 838.78 847.06 890.56 898.32 916.44 988.95 1003.65 1005.70 1019.59 1094.08 1116.25 1117.99 1128.93 1136.68 1188.29 1192.18 1210.75 1228.73 1248.05 1265.62 1295.75 1298.59 1316.32 1330.53 1335.44 1340.42 1372.24 1374.37 1380.97 1383.77 1398.35 1428.20 1448.68 1460.05 1475.10 1503.35 1541.43 1545.16 1548.02 1590.54 1594.74 1596.03 1606.65 1608.69 1628.52 1669.11 1698.97 1711.39 1713.32 1734.44 1765.35 1774.48 1809.57 1811.47 1833.21 1843.82 1844.67 1861.01 1877.55 1897.25 1903.48 1906.94 1916.39 1932.64 1954.99 1981.74 1985.99 2018.90 2020.34 2069.24 2079.83 2107.62 2111.80 2130.37 2141.90 2144.71 2152.58 2192.55 2198.51 2222.82 2234.33 2240.20 2247.70 2271.65 2277.25 2290.61 2326.31 2349.64 2352.21 2355.10 2356.65 2369.41 2372.95 2390.82 2407.54 2432.34 2433.58 2441.60 2495.76 2563.94 2581.61 2583.36 2604.30 2621.04 2626.24 2804.26 2906.31 4574.60 4584.19 4611.51 4618.65 4619.79 4625.64 4637.40 4663.84 4681.36 4685.58 4698.86 4700.15 4722.15 4734.57 4741.04 4773.35 4814.60 4854.14 4855.43 4856.22 4868.03 4884.87 4891.57 4950.67 4978.81
0.516871
0.546940
0.547884
0.450450
-1677.798493
-1677.768424
-1677.767479
-1677.864914
3.267986D-04
MUNgauss
RevisionA2.1
retrievium
06-Jun-2021
DUDE CC(C)c1c(c(n(n1)c2ccc(cc2)F)[O-])C3=C(C(=O)N(C3=O)Cc4ccc(cc4)F)N5CCCC5 C35621147
RHF
6-31G(d)
(6D,10F)
C1
491.189472
|X|Y|Z|
118.859400 65.497580 54.389225
75.091461
28
|36.858105|
|12.424480|36.858105|
|7.528261|12.423044|36.858105|
|7.587093|12.595240|7.582860|36.858105|
|5.250692|7.275406|5.191682|13.519948|36.858105|
|4.159706|5.110781|4.135471|8.477134|13.460370|36.858105|
|4.485336|5.328360|4.510002|8.963489|8.623092|13.712796|53.358707|
|6.246914|7.841219|6.366976|14.697198|8.435472|8.277348|18.783316|53.358707|
|3.593318|3.974245|3.628181|5.540749|5.319211|7.591284|18.608562|10.859881|36.858105|
|3.522154|3.733407|3.595007|4.742688|4.173562|5.093094|10.760470|9.444684|13.637543|36.858105|
|2.843492|2.944937|2.893356|3.528173|3.238928|3.869264|7.039380|6.279578|7.871637|13.763805|36.858105|
|2.472744|2.578614|2.499426|3.097441|3.000364|3.683836|6.217252|5.220612|6.858823|7.997812|13.854456|36.858105|
|2.488524|2.643605|2.501955|3.274489|3.333129|4.335142|7.002059|5.399350|7.885910|6.894440|7.957884|13.856170|36.858105|
|2.904493|3.168010|2.913340|4.171506|4.379846|6.326483|10.609421|7.035174|13.626799|7.937911|6.869740|7.976613|13.752209|36.858105|
|2.129337|2.193373|2.151157|2.546389|2.476521|2.932935|4.700970|4.130710|4.620797|5.278583|8.109852|14.161240|8.106030|5.270706|97.533100|
|3.306880|3.872856|3.289715|5.495338|7.885386|15.417855|11.144014|7.450392|6.419313|4.381966|3.582950|3.633810|4.536878|6.630416|6.608289|73.516695|
|4.517921|5.884778|4.363311|7.358273|12.972942|7.415032|7.124456|7.062275|3.828236|3.163396|2.601496|2.470279|2.737245|3.417183|4.738454|10.901844|36.858105|
|3.539100|4.482203|3.714911|5.123599|7.382867|5.537557|5.604354|5.435424|3.232206|2.719346|2.305230|2.227005|2.472527|3.006931|4.344668|9.266685|14.074067|36.858105|
|3.172847|3.734304|3.123675|3.939107|5.030677|4.043236|4.382015|4.332332|2.644239|2.290103|1.986285|1.929223|2.118729|2.500604|3.831706|6.983970|8.171742|12.540109|36.858105|
|2.677873|3.081902|2.694910|3.188726|3.873156|3.298724|3.695643|3.641697|2.302448|2.023119|1.785555|1.747603|1.911508|2.212590|3.514284|5.852090|5.460228|7.772868|15.922401|73.516695|
|3.580528|4.022512|3.197947|4.138686|5.123031|4.021771|4.446241|4.491061|2.667463|2.327661|2.009904|1.936855|2.111637|2.490267|3.842450|6.740935|8.172403|8.251895|14.005027|14.929908|53.358707|
|4.600950|5.259014|3.823579|5.683961|7.423781|5.247322|5.649792|5.795723|3.226077|2.767422|2.327048|2.212427|2.416362|2.921470|4.314233|8.202230|12.851029|8.353785|8.412882|9.917056|18.527358|36.858105|
|5.232002|5.310306|3.748433|5.509708|6.301055|4.770346|5.507533|5.814935|3.199211|2.799853|2.356091|2.220168|2.394469|2.864820|4.337311|7.358116|7.841736|5.527211|5.615718|7.549889|11.417325|15.949907|73.516695|
|3.134414|3.305025|2.712502|3.277483|3.773681|3.151073|3.654864|3.716030|2.272576|2.028509|1.784306|1.725403|1.861885|2.145029|3.471399|5.374289|5.102051|5.122137|7.661728|11.771950|17.935079|7.548992|11.814013|36.858105|
|2.666588|2.755776|2.306232|2.830054|3.277146|2.908492|3.377269|3.334453|2.152094|1.914522|1.708186|1.676434|1.823206|2.081323|3.396399|5.157645|4.172311|4.202091|5.736931|9.601092|10.436117|5.604202|9.395859|12.565521|36.858105|
|2.694218|2.701118|2.238800|2.821866|3.235572|2.955787|3.467656|3.390938|2.231569|1.983405|1.775009|1.748014|1.904838|2.170268|3.540718|5.268402|3.901217|3.691192|4.495124|7.242973|8.014111|5.217128|9.695140|7.544654|13.685643|36.858105|
|2.297288|2.293854|1.948282|2.418566|2.743461|2.609328|3.105437|2.991005|2.052013|1.832868|1.667247|1.662717|1.816009|2.036967|3.402973|4.769816|3.168969|3.058578|3.573925|6.012975|5.770035|3.885295|7.139143|5.008476|7.887250|13.766917|36.858105|
|2.025398|2.053075|1.780592|2.155472|2.444187|2.339500|2.788601|2.678254|1.859848|1.667481|1.529626|1.534480|1.675953|1.863079|3.164147|4.329906|2.831817|2.851012|3.383690|5.996919|5.142104|3.325889|5.854071|4.454947|6.901925|8.019451|13.818599|36.858105|
|2.006205|2.068865|1.807737|2.151650|2.453094|2.309591|2.734218|2.642615|1.809641|1.622912|1.484015|1.483632|1.617807|1.803355|3.057000|4.258763|2.917069|3.053171|3.803581|7.098440|5.597617|3.399954|5.754885|5.003022|7.884138|6.869422|7.904270|13.849987|36.858105|
|2.258113|2.356206|2.034788|2.424653|2.790589|2.543517|2.976184|2.910667|1.931824|1.726836|1.560303|1.545013|1.681599|1.896305|3.158942|4.609107|3.463509|3.685437|4.982992|9.417618|7.585490|4.198511|6.884679|7.541852|13.729344|7.966474|6.876563|8.024958|13.734752|36.858105|
|1.799599|1.815264|1.596741|1.909802|2.139053|2.088854|2.526640|2.414214|1.715412|1.548606|1.437794|1.453359|1.584848|1.737721|3.024524|3.898408|2.408160|2.422773|2.772842|4.950236|4.088057|2.733082|4.845217|3.394913|4.651673|5.303547|8.149295|14.267339|8.158321|5.304083|97.533100|
|3.034361|3.841737|3.450855|4.396138|5.875113|5.009205|5.243975|4.969320|3.134433|2.646481|2.273356|2.218344|2.472194|2.976497|4.349578|8.829868|7.713078|14.094100|7.665770|11.492789|7.254476|5.262662|7.107225|3.873601|3.366665|3.000599|2.604335|2.497828|2.687354|3.131126|4.905225|53.358707|
|2.526811|3.072262|2.875160|3.323807|4.057622|3.635859|4.066836|3.907114|2.553561|2.221413|1.959718|1.928542|2.126193|2.473765|3.858346|6.577346|5.017145|7.626786|6.443793|12.067872|6.061179|4.042460|5.738854|3.523394|3.124575|2.721041|2.412632|2.389916|2.640426|3.060691|4.738153|17.720197|36.858105|
|2.314940|2.811952|2.755918|3.055916|3.575048|3.364613|3.910005|3.732731|2.523518|2.218373|1.978506|1.955340|2.147409|2.465181|3.932181|6.120532|3.980822|5.207579|4.308798|7.819207|4.552926|3.211447|4.778337|2.763821|2.508432|2.258135|2.047655|2.029335|2.199304|2.466318|4.116542|11.050369|12.464484|36.858105|
|2.416952|2.956470|2.879001|3.393650|4.075335|4.084525|4.656235|4.253746|3.015580|2.578932|2.286022|2.282827|2.559502|2.993288|4.528949|7.690786|4.246889|5.231901|3.997793|6.801753|4.401528|3.273436|4.912135|2.637904|2.436057|2.257527|2.060151|2.013944|2.132702|2.354575|4.110182|11.061020|7.958593|12.472388|36.858105|
|2.979554|3.815889|3.575475|4.625500|6.035265|5.770488|6.096315|5.529394|3.669146|3.034944|2.587954|2.534349|2.856879|3.497124|4.905474|10.304457|6.227260|7.705002|4.941397|7.692774|5.430508|4.259280|6.174232|3.079678|2.768774|2.576497|2.293391|2.188614|2.296162|2.582057|4.395943|17.696492|7.833876|7.972296|12.478213|36.858105|
|17.493882|8.767996|6.879165|5.507278|4.198736|3.405139|4.894303|6.393054|3.000779|2.987365|2.493013|2.188737|2.187414|2.497648|4.319206|5.000902|3.865427|3.186134|2.955611|4.528446|4.527587|4.041934|8.061843|3.010997|2.540544|2.535950|2.169398|1.929623|1.924425|2.169698|3.866567|3.768246|2.371234|2.177478|2.227095|2.681446|0.500000|
|17.583976|8.799215|5.485441|6.953234|5.386804|4.272740|6.010311|7.724064|3.531858|3.362481|2.744177|2.433774|2.486999|2.918132|4.721714|6.114871|4.816500|3.664951|3.370282|4.992281|5.418016|5.328816|11.940439|3.517050|2.997904|3.096658|2.596732|2.241417|2.194644|2.476885|4.441656|4.146440|2.528699|2.274140|2.373778|2.927397|0.300366|0.500000|
|17.565665|8.799840|6.826806|6.854399|4.705391|4.033192|6.356441|9.169559|3.886273|4.000797|3.192474|2.697723|2.653595|3.063938|5.200376|5.723322|3.876926|3.107281|2.766046|4.219483|4.156966|3.830414|7.636527|2.706949|2.376859|2.434944|2.122980|1.879100|1.846086|2.043450|3.804752|3.737058|2.306231|2.156796|2.285844|2.778697|0.300178|0.301094|0.500000|
|8.925240|17.538031|8.927579|9.025778|7.069431|4.725939|6.135899|7.883321|3.434123|3.161259|2.572038|2.312483|2.403654|2.862122|4.483949|6.627353|6.853018|5.254329|4.458139|6.394544|6.623557|6.344328|10.793408|3.886289|3.092172|2.945412|2.449219|2.198103|2.247314|2.615731|4.317027|5.844654|3.424416|3.026373|3.081393|3.998368|0.213778|0.214189|0.174036|0.500000|
|6.812395|8.792371|17.577022|6.854129|4.664098|4.012962|6.399862|9.387433|3.934195|4.113945|3.267019|2.734644|2.671605|3.076277|5.267031|5.697606|3.776295|3.229982|2.733022|4.242467|3.810138|3.333228|5.925533|2.413095|2.103722|2.074004|1.830925|1.673195|1.683498|1.868714|3.407941|4.159881|2.573428|2.515880|2.682736|3.265354|0.168663|0.139606|0.202032|0.174008|0.500000|
|5.475287|8.764145|17.540573|6.920833|5.264258|4.218689|6.051455|7.912301|3.582964|3.467809|2.819039|2.475315|2.507340|2.929554|4.799100|6.045994|4.501922|4.012187|3.267908|5.047216|4.370046|3.740929|6.233289|2.680607|2.280896|2.183671|1.908364|1.763923|1.807853|2.038587|3.561533|5.295849|3.228530|3.161149|3.302271|4.140116|0.140647|0.122776|0.139581|0.213609|0.301841|0.500000|
|6.880733|8.765597|17.500029|5.505344|4.167178|3.391421|4.912198|6.463825|3.021706|3.032783|2.527458|2.207803|2.196900|2.503576|4.356287|4.981453|3.764782|3.312977|2.914119|4.553114|4.094941|3.477584|6.143490|2.626624|2.219451|2.141298|1.865149|1.711941|1.744963|1.966754|3.458591|4.188421|2.655084|2.536876|2.577496|3.096541|0.206594|0.140801|0.169125|0.213661|0.300164|0.300688|0.500000|
|4.066647|4.252613|4.200048|5.216563|4.227766|4.763980|9.929374|10.957228|8.945483|17.801755|8.927127|5.678595|4.969734|5.658252|9.570467|6.993973|3.193447|2.718151|2.298448|3.599265|3.206064|2.818394|5.121278|2.056639|1.914091|1.972977|1.806336|1.639612|1.601984|1.716994|3.410708|3.564381|2.200333|2.187180|2.495107|2.957564|0.094899|0.104073|0.134141|0.096456|0.140736|0.108976|0.097127|0.500000|
|2.696080|2.739337|2.752382|3.147078|2.842097|3.250900|5.696177|5.449903|5.607137|8.884286|17.717863|8.965318|5.664383|4.950438|16.607641|5.340198|2.333562|2.084818|1.820854|2.930650|2.514998|2.119122|3.837685|1.658470|1.585155|1.644081|1.547556|1.423968|1.383116|1.452350|3.021291|2.798625|1.796611|1.818194|2.067445|2.311222|0.066762|0.071572|0.085034|0.066520|0.087443|0.073883|0.067896|0.213831|0.500000|
|2.210823|2.340526|2.216999|2.840659|2.955956|3.763586|5.659657|4.493285|5.614909|4.963304|5.665933|8.972042|17.718409|8.893766|16.610509|7.322976|2.512674|2.315156|2.010785|3.260592|2.712750|2.241552|3.931111|1.772584|1.757137|1.838023|1.774745|1.651103|1.590528|1.637360|3.544155|3.175698|2.039111|2.066355|2.458388|2.674294|0.054647|0.061827|0.064666|0.060148|0.064900|0.062068|0.054774|0.107811|0.124784|0.500000|
|2.798949|3.090330|2.791837|4.088889|4.629541|7.054481|9.716199|6.420468|8.939568|5.659108|4.958707|5.668702|8.910963|17.825235|9.559104|15.747322|3.705125|3.299620|2.721801|4.271573|3.649576|3.127078|5.348559|2.287508|2.242743|2.338199|2.201336|2.018143|1.953282|2.049630|4.225831|4.463877|2.699718|2.665872|3.294921|3.864859|0.067149|0.079332|0.079898|0.079543|0.079719|0.078868|0.067023|0.124629|0.107623|0.213704|0.500000|
|3.452815|3.495071|2.821340|3.350208|3.696755|3.059989|3.643980|3.791866|2.266203|2.048549|1.797655|1.722172|1.839477|2.111235|3.465826|5.099239|4.748401|4.436397|5.805113|8.849807|12.721856|7.270165|13.358032|17.632439|8.894331|7.028415|4.698699|4.007745|4.241062|5.735856|7.069431|4.652833|3.072916|2.494799|2.409299|2.823782|0.093426|0.110303|0.081579|0.114436|0.069636|0.075689|0.076820|0.058286|0.046659|0.048363|0.061714|0.500000|
|2.848077|3.035635|2.577066|2.950853|3.332504|2.807108|3.302079|3.376009|2.076135|1.871788|1.658368|1.604238|1.721809|1.964720|3.248697|4.807091|4.402283|4.714050|7.230037|12.915223|12.639276|5.752508|8.937333|17.619222|8.899705|5.624147|4.197078|4.006663|4.757855|7.246233|7.066746|5.102453|3.592988|2.800739|2.590256|2.950402|0.077574|0.086225|0.068702|0.099637|0.063449|0.071614|0.070337|0.052845|0.043059|0.045685|0.057946|0.301895|0.500000|
|3.070002|3.004538|2.430182|3.137522|3.554279|3.209363|3.795034|3.750326|2.417610|2.149845|1.906489|1.861238|2.020404|2.317771|3.745282|5.584844|4.199029|3.744351|4.341586|6.697166|8.080901|5.905829|12.281621|7.023040|8.921897|17.722817|8.936358|5.683333|4.950686|5.661584|9.600991|4.077959|2.646647|2.220527|2.248464|2.613928|0.079391|0.101085|0.076599|0.090413|0.062605|0.064858|0.064323|0.059728|0.048994|0.053647|0.068812|0.207131|0.142208|0.500000|
|2.239980|2.202276|1.875243|2.334954|2.612438|2.533969|3.062759|2.937051|2.051212|1.840426|1.685150|1.686613|1.839544|2.047806|3.463684|4.640300|2.914780|2.757386|3.090631|5.152470|4.921963|3.496895|6.619690|4.075276|5.609077|8.856891|17.738019|8.956664|5.646198|4.955741|16.686909|3.237726|2.189520|1.893839|1.929444|2.144722|0.058560|0.070579|0.058237|0.064254|0.049460|0.050707|0.049794|0.050208|0.043491|0.050079|0.061234|0.110755|0.096363|0.213417|0.500000|
|1.816260|1.880072|1.668343|1.950930|2.207643|2.097789|2.503439|2.416493|1.673125|1.508130|1.389039|1.393947|1.517209|1.676984|2.889946|3.888446|2.588213|2.750713|3.361261|6.468841|4.736517|2.917964|4.912367|4.070942|5.608041|4.951813|5.644638|8.966145|17.735343|8.840046|16.701002|3.393259|2.511049|2.118405|2.037717|2.148864|0.048628|0.054545|0.046720|0.056469|0.043306|0.046600|0.044868|0.041290|0.036066|0.041653|0.050382|0.097588|0.112581|0.107514|0.124629|0.500000|
|2.181950|2.309312|2.023531|2.351350|2.694491|2.436278|2.858838|2.812583|1.855106|1.664878|1.505431|1.487890|1.614225|1.816206|3.047727|4.397592|3.367382|3.732187|5.218862|10.871845|7.338714|3.943628|6.292082|7.007113|8.931094|5.658379|4.954166|5.689421|8.937523|17.719182|9.607229|4.408478|3.288975|2.613111|2.427854|2.623880|0.058710|0.065457|0.054727|0.071849|0.051328|0.056871|0.054624|0.046118|0.039022|0.043647|0.054371|0.146137|0.220463|0.124391|0.107578|0.213426|0.500000|
|2.315380|2.732685|2.527129|2.974089|3.642686|3.374689|3.762762|3.556016|2.402941|2.085847|1.860881|1.853453|2.058008|2.376381|3.732155|6.330413|4.505267|6.546748|6.282310|12.873815|5.934278|3.829170|5.497420|3.555892|3.286342|2.838976|2.554895|2.581787|2.895511|3.328503|5.120459|12.273791|17.564207|8.784770|6.619292|6.173145|0.060408|0.065318|0.059070|0.083736|0.063727|0.076995|0.065249|0.056881|0.047369|0.055481|0.072896|0.084398|0.100835|0.075081|0.063890|0.077266|0.100263|0.500000|
|2.535794|3.067761|2.891529|3.175436|3.737113|3.245489|3.727733|3.690015|2.342763|2.075395|1.834046|1.788752|1.944770|2.240384|3.598665|5.702787|4.690371|6.862115|6.656012|13.485662|6.243268|3.997528|5.706322|3.710734|3.182517|2.709308|2.377983|2.363153|2.647233|3.128226|4.659579|12.254196|17.626341|8.725621|5.729517|5.873431|0.067244|0.070257|0.063574|0.097323|0.070864|0.089937|0.075771|0.057826|0.047140|0.051665|0.066868|0.089801|0.109303|0.073012|0.059572|0.070052|0.095697|0.303484|0.500000|
|2.048272|2.425647|2.386502|2.608861|2.999414|2.881687|3.406475|3.243294|2.249866|1.998690|1.811351|1.806321|1.979255|2.231956|3.676789|5.327850|3.312592|4.182152|3.718049|7.026328|4.018100|2.791271|4.232902|2.522128|2.338089|2.106568|1.939951|1.951008|2.125823|2.350145|3.998356|7.901586|8.733226|17.556132|8.651991|5.663231|0.053946|0.056154|0.053378|0.072014|0.061247|0.074749|0.061851|0.054526|0.046497|0.053529|0.067009|0.063203|0.071687|0.056975|0.049890|0.057708|0.069674|0.220454|0.194800|0.500000|
|2.367792|2.908675|2.943597|3.074548|3.461351|3.187059|3.816413|3.746521|2.461291|2.202775|1.960526|1.913044|2.068359|2.359275|3.853743|5.598796|3.771720|4.733119|3.948058|7.075056|4.297352|3.067822|4.621878|2.634060|2.349767|2.119888|1.913562|1.885327|2.035756|2.289630|3.829839|9.228762|8.828960|17.526774|8.838503|6.888188|0.062458|0.063606|0.061197|0.087136|0.074035|0.095990|0.075841|0.061125|0.050444|0.054844|0.069488|0.067152|0.074731|0.058421|0.049357|0.054407|0.067443|0.174688|0.221527|0.301426|0.500000|
|2.240918|2.670370|2.555144|3.089918|3.752983|3.920150|4.419123|3.935174|2.925961|2.479835|2.229067|2.270352|2.588163|3.007350|4.530577|7.834558|3.935460|4.779569|3.821372|6.604144|4.244000|3.125065|4.727450|2.579129|2.448890|2.285843|2.116917|2.087210|2.205089|2.398431|4.288175|9.274801|6.872386|8.828715|17.537101|8.839252|0.057285|0.062001|0.059216|0.076894|0.066918|0.079273|0.063950|0.065670|0.055775|0.070320|0.094243|0.064947|0.069929|0.062653|0.055148|0.058838|0.068310|0.185923|0.138551|0.215472|0.173939|0.500000|
|2.310810|2.812377|2.828758|3.206685|3.675491|3.768708|4.517789|4.146556|3.010885|2.619163|2.345645|2.343010|2.602015|2.992047|4.669291|6.982192|3.636453|4.194142|3.309435|5.633937|3.793681|2.866668|4.417760|2.323791|2.153731|2.021220|1.859212|1.814144|1.904161|2.079920|3.739887|7.895424|5.661934|8.670510|17.568128|8.730018|0.059346|0.062258|0.061563|0.079718|0.074511|0.090956|0.070312|0.070280|0.059147|0.069376|0.089671|0.059944|0.063453|0.056301|0.048840|0.050743|0.059327|0.135230|0.126377|0.195918|0.216299|0.301438|0.500000|
|3.253540|4.352355|4.268139|5.221613|6.275852|5.694623|6.481122|6.197522|3.836979|3.245948|2.723364|2.602118|2.865511|3.494518|5.011389|9.224423|5.922365|6.586190|4.401829|6.823300|5.064665|4.086234|6.067668|2.910954|2.570213|2.406079|2.132883|2.020746|2.108696|2.373178|4.071135|12.296180|6.225542|6.676349|8.795349|17.545288|0.081235|0.086214|0.084400|0.124653|0.107089|0.145117|0.100166|0.089800|0.067953|0.073185|0.103034|0.075920|0.077815|0.068725|0.055772|0.054798|0.066975|0.135178|0.145851|0.135897|0.188174|0.174564|0.219820|0.500000|
|3.037194|3.814736|3.465805|4.941675|6.879332|7.605093|7.325544|6.110718|4.350432|3.416771|2.882209|2.861057|3.328097|4.243115|5.441038|14.927321|6.470386|7.050768|4.627191|7.047935|5.348745|4.376319|6.446514|3.041732|2.801636|2.675630|2.397781|2.262546|2.331184|2.586295|4.559263|12.358617|5.879496|5.733443|8.709372|17.677540|0.074482|0.084100|0.079788|0.107638|0.090098|0.107683|0.082390|0.090106|0.070070|0.086176|0.135883|0.077944|0.079017|0.076074|0.062891|0.060213|0.071527|0.144607|0.128645|0.126254|0.138786|0.221014|0.194039|0.300971|0.500000|
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