Version2.1
2020-12-17T21:21:28Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
04-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(cc1)c2c(nn3c2nc(cc3N4CCN(CC4)c5cccc[nH+]5)C)C(F)(F)F C21799352
RHF
6-31G(d)
(6D,7F)
Cc1ccc(cc1)c2c(nn3c2nc(cc3N4CCN(CC4)c5cccc[nH+]5)C)C(F)(F)F
C01[X(C24H24F3N6)]
165
C1
543
Cc1ccc(cc1)c1c2nc(C)cc(n2nc1C(F)(F)F)N1CCN(CC1)c1cccc[nH+]1
Cc1ccc(cc1)c1c2nc(C)cc(n2nc1C(F)(F)F)N1CCN(CC1)c1cccc[nH+]1
Cc1ccc(cc1)c2c3nc(C)cc(N4CCN(CC4)c5cccc[nH+]5)n3nc2C(F)(F)F
InChIKey=RBPSPUKTMPASSX-UHFFFAOYSA-O
InChI=1S/C24H23F3N6/c1-16-6-8-18(9-7-16)21-22(24(25,26)27)30-33-20(15-17(2)29-23(21)33)32-13-11-31(12-14-32)19-5-3-4-10-28-19/h3-10,15H,11-14H2,1-2H3/p+1
InChI=1/C24H23F3N6/c1-16-6-8-18(9-7-16)21-22(24(25,26)27)30-33-20(15-17(2)29-23(21)33)32-13-11-31(12-14-32)19-5-3-4-10-28-19/h3-10,15H,11-14H2,1-2H3/p+1/fC24H24F3N6/h28H/q+1
Cc1ccc(cc1)c2c(nn3c2nc(cc3N4CCN(CC4)c5cccc[nH+]5)C)C(F)(F)F
C01[X(C24H24F3N6)]
165
C01
543
Cc1ccc(cc1)c1c2nc(C)cc(n2nc1C(F)(F)F)N1CCN(CC1)c1cccc[nH+]1
C[C]1[CH]=C(N2CC[N@@]([C]3[CH]=[CH][CH]=CN3)CC2)[N]2[N][C]([C]([C]2[N]=1)[C]1[CH][CH][C]([CH][CH]1)C)C(F)(F)F
C[C]1[CH][CH][C]([CH][CH]1)[C]2[C]([N]N3[C]2N=C(C)C=C3N4CCN(CC4)[C]5NC=CC=C5)C(F)(F)F
InChIKey=XOZFFWBANUXLKW-UHFFFAOYSA-N
InChI=1S/C24H24F3N6/c1-16-6-8-18(9-7-16)21-22(24(25,26)27)30-33-20(15-17(2)29-23(21)33)32-13-11-31(12-14-32)19-5-3-4-10-28-19/h3-10,15,28H,11-14H2,1-2H3
InChI=1/C24H24F3N6/c1-16-6-8-18(9-7-16)21-22(24(25,26)27)30-33-20(15-17(2)29-23(21)33)32-13-11-31(12-14-32)19-5-3-4-10-28-19/h3-10,15,28H,11-14H2,1-2H3
3372.5504849359
-1547.6233169
1-A
18589.8255
118
425
543
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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7.86103
-23.1703 2.6521 1.2823
23.3569
|XX|YY|ZZ|XY|XZ|YZ|
-29.7472 -159.4728 -168.6712 22.4247 -9.7257 4.7604
|XX|YY|ZZ|XY|XZ|YZ|
89.5499 -40.1758 -49.3741 22.4247 -9.7257 4.7604
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-709.0025 24.1482 11.7996 -82.8025 -240.7552 97.8385 -100.3501 -20.2031 -13.1946 11.2779
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-12961.7598 -4212.3940 -806.1198 1149.9919 -536.0963 293.8428 10.7098 -71.7510 6.5320 -3278.3446 -2838.9223 -881.1632 110.5638 -7.4650 42.6081
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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|
6.2027 15.9751 20.8247 31.8072 35.5971 44.6562 49.3053 52.6019 66.4700 79.5976 102.1524 112.9811 130.8057 147.8723 159.2612 177.6211 185.5727 192.9910 220.5972 235.3500 271.9448 287.0145 306.8580 318.0660 329.6754 340.7662 362.3488 384.2636 393.3035 413.2298 446.0204 457.2284 469.1500 478.6380 489.3428 495.4052 509.0053 525.9080 557.6301 560.5635 569.8393 602.8320 622.0090 623.8134 648.7336 674.8560 683.2350 700.4597 711.4851 740.9710 759.4704 763.4119 776.0586 784.9702 805.0322 815.1906 832.8780 835.8680 860.6579 872.1118 875.7948 894.9547 919.7913 921.2373 937.6865 947.9963 952.4877 969.4497 998.6506 1042.7302 1063.9851 1075.2123 1078.7969 1085.3564 1089.2073 1095.1128 1099.4018 1103.9760 1114.9088 1122.7226 1139.2780 1151.6674 1154.7566 1164.9689 1172.7682 1173.7756 1198.7584 1202.8388 1228.4265 1241.1505 1267.7939 1285.1043 1298.4289 1300.5018 1315.8509 1320.5577 1325.0180 1329.9984 1345.1015 1358.4669 1360.1720 1378.8336 1387.8946 1391.2530 1405.9294 1424.3536 1433.5091 1442.2277 1465.5141 1469.5337 1489.0816 1499.0383 1526.1966 1533.3724 1534.9740 1550.8935 1564.0088 1567.8890 1572.5089 1584.1092 1604.0771 1609.5878 1619.0226 1620.3697 1623.3531 1633.0179 1637.1955 1645.2788 1651.6318 1659.5696 1666.9672 1669.6459 1707.2236 1730.9105 1749.1490 1760.5736 1773.2598 1812.5228 1826.4495 1849.7705 1873.3609 3205.5875 3211.4685 3233.1027 3236.4481 3260.7539 3261.8994 3265.1736 3265.5003 3285.4521 3293.7403 3296.0897 3329.6311 3335.8107 3356.8003 3361.7993 3365.9558 3386.9357 3391.6625 3403.6650 3420.2277 3429.5481 3445.2946 3466.4794 3882.4318
6.2131 1.0214 6.9801 3.7864 5.9201 5.8846 4.8424 4.2901 5.7681 5.0411 2.5117 1.2935 6.5556 3.7335 4.6050 4.2760 4.9239 3.8131 6.3139 3.4885 4.8597 6.9749 2.9375 5.0893 4.5380 5.0658 4.8626 3.4678 3.2486 2.9715 2.9435 2.9545 3.9307 5.2380 2.8817 7.7286 5.5894 3.2151 2.6908 5.4199 3.2852 8.4854 4.8031 11.2109 4.4488 6.2965 3.8312 4.8293 3.7549 1.2673 6.5585 5.7837 4.7842 4.3178 4.6544 3.0152 5.4377 6.5331 1.4596 5.1398 6.6532 4.6685 4.6517 1.6121 1.9769 1.4140 1.2494 1.3911 3.8946 2.2012 2.7850 3.9245 4.7601 1.4580 1.9203 1.6287 1.3622 1.3301 2.4559 2.8462 2.3173 2.7100 1.3696 1.6107 1.7498 1.5459 2.1190 1.9842 3.5334 2.1815 3.1059 3.6958 2.2823 1.2890 1.1534 3.1146 3.5633 2.9979 1.1750 8.9664 1.4401 9.7571 2.6903 1.6911 3.4495 1.8284 4.5625 1.8710 1.4623 1.6430 4.8097 1.2730 1.3530 1.3578 2.4525 1.3341 1.9745 1.2582 2.0639 1.5838 2.0969 1.7915 1.6718 1.9499 1.0450 1.0570 1.0910 1.2053 1.1253 1.1135 4.3097 1.1473 3.7821 4.5802 7.1618 6.9446 7.4653 2.5130 5.5948 5.1231 8.8267 1.0392 1.0403 1.0626 1.0620 1.0699 1.0998 1.0706 1.1017 1.1034 1.1040 1.1047 1.1038 1.1011 1.0901 1.0902 1.0969 1.0947 1.0945 1.0935 1.0948 1.0924 1.1027 1.0938 1.0787
0.0001 0.0002 0.0018 0.0023 0.0044 0.0069 0.0069 0.0070 0.0150 0.0188 0.0154 0.0097 0.0661 0.0481 0.0688 0.0795 0.0999 0.0837 0.1810 0.1138 0.2118 0.3385 0.1630 0.3033 0.2906 0.3466 0.3762 0.3017 0.2961 0.2990 0.3450 0.3639 0.5097 0.7070 0.4066 1.1176 0.8532 0.5239 0.4930 1.0034 0.6285 1.8168 1.0949 2.5704 1.1031 1.6895 1.0537 1.3961 1.1199 0.4100 2.2288 1.9860 1.6977 1.5675 1.7772 1.1806 2.2224 2.6893 0.6370 2.3032 3.0067 2.2031 2.3187 0.8061 1.0241 0.7487 0.6678 0.7703 2.2885 1.4101 1.8576 2.6731 3.2640 1.0119 1.3423 1.1508 0.9701 0.9551 1.7986 2.1138 1.7721 2.1178 1.0761 1.2880 1.4180 1.2549 1.7941 1.6914 3.1415 1.9799 2.9413 3.5961 2.2671 1.2845 1.1766 3.2002 3.6859 3.1245 1.2526 9.7491 1.5698 10.9294 3.0532 1.9286 4.0172 2.1855 5.5240 2.2929 1.8504 2.0905 6.2835 1.6854 1.8568 1.8810 3.4046 1.8906 2.8457 1.8223 3.0069 2.3417 3.1790 2.7346 2.5819 3.0164 1.6226 1.6607 1.7229 1.9223 1.8086 1.8068 7.0559 1.8844 6.4948 8.0851 12.9099 12.6824 13.8307 4.8643 10.9964 10.3280 18.2513 6.2915 6.3214 6.5443 6.5543 6.7021 6.8946 6.7248 6.9215 7.0172 7.0569 7.0709 7.2098 7.2189 7.2373 7.2596 7.3220 7.3989 7.4181 7.4640 7.5459 7.5700 7.7115 7.7442 9.5797
3.4601 0.1845 2.1012 0.3984 0.1724 0.6546 1.8197 0.4846 0.9922 0.4074 0.6648 0.0669 0.8727 0.6077 0.0444 2.5215 0.3351 2.3932 2.2628 3.3714 0.4855 0.4270 0.3044 2.0943 0.5453 3.9987 1.9388 4.2246 7.5015 2.1577 0.4713 0.0224 6.5276 5.0182 1.5090 3.7244 1.1512 1.6780 35.7887 4.5853 10.5274 5.1401 0.1607 1.9148 13.7968 0.9015 0.9229 0.5379 2.0239 81.7202 2.1895 4.4507 18.3303 13.6189 30.6367 25.6425 2.5367 6.2262 77.8281 7.1831 2.4167 4.1363 12.8992 1.2224 23.0844 4.9962 1.3979 11.7947 6.1031 2.8378 2.7500 67.5975 120.7562 1.9188 18.3150 9.7600 0.6722 0.9695 13.3659 1.4679 18.5241 9.1831 1.5243 2.0387 8.9744 7.4493 2.1409 2.7680 4.8307 0.0710 59.6954 158.7721 16.9557 93.1602 5.3809 39.9285 95.6092 51.1768 63.6212 275.5459 1.1732 234.3928 12.5353 178.2348 50.5120 92.6714 251.8231 35.5756 8.8127 7.8935 16.1022 1.9599 65.2119 39.9898 5.2655 1.1685 9.9213 2.6975 13.0455 38.0991 104.4990 21.2936 32.4926 113.9192 8.7643 3.7598 6.9141 14.1760 5.6844 12.7429 54.1141 19.2476 12.7135 162.7575 190.5810 248.9226 75.1987 762.7758 2.2364 415.8972 292.5472 41.5787 15.1588 17.9690 5.9823 5.8362 26.2980 20.5198 14.4563 21.6001 13.6820 20.6422 28.1828 5.5297 19.4326 21.1857 12.0753 17.5631 6.6764 0.5407 1.0764 2.3642 0.8060 0.6623 91.1443
4.3195 0.5301 0.8291 5.0196 4.9658 1.9050 4.8143 1.1159 3.7593 1.6182 0.7664 0.0997 0.9829 1.7792 1.1311 1.2374 1.6924 1.4351 1.1913 1.5755 0.9652 1.7692 1.9982 1.6086 4.2721 2.4598 1.6457 1.1474 2.8340 1.4842 2.7733 1.7090 1.3098 1.2805 2.1200 0.7257 0.8316 0.7648 0.2053 5.3778 0.7446 0.7050 3.7321 0.3371 1.8971 3.1625 1.2075 4.1781 3.1360 0.6530 7.9070 4.7726 4.0745 10.2371 1.2716 1.0056 5.5809 1.5043 1.0950 24.7262 4.4275 18.9889 1.6075 1.7624 0.7273 0.8876 4.3578 1.5524 12.8969 1.2107 8.5569 4.0908 2.4268 3.9333 11.4653 3.0875 0.3861 1.2869 2.0431 0.4041 15.5597 6.1202 2.0565 2.1434 0.2042 0.5514 6.3210 1.3997 39.1643 0.7940 5.2628 1.9615 2.2640 8.6139 11.3098 17.9582 12.0918 7.5526 15.1012 7.3299 20.8128 18.0586 69.4062 17.9888 46.8132 17.6315 36.4259 24.8140 14.1302 38.5568 21.9567 5.2827 9.4519 1.5707 32.6101 4.4863 9.7567 26.7967 43.0351 8.3343 15.1245 53.7777 12.5479 11.1560 17.6393 21.9033 18.5797 18.7921 2.0662 15.9562 82.5862 10.2143 72.5820 13.0659 43.2154 104.3735 46.3525 23.1893 306.4131 15.7077 34.0882 214.9574 203.9704 14.9367 93.2197 8.2122 106.7307 134.5786 105.1612 70.8969 52.6627 77.9592 43.8719 64.9195 83.2490 89.4233 49.7462 47.4209 104.4679 82.6902 92.5204 71.9833 179.4780 68.3732 27.5206
0.7189 0.7485 0.7469 0.7467 0.6889 0.7498 0.6859 0.6157 0.7387 0.7416 0.7298 0.7476 0.7481 0.7475 0.6661 0.2002 0.4792 0.3334 0.3854 0.7403 0.7306 0.7370 0.6907 0.2132 0.1755 0.4260 0.6291 0.7261 0.3314 0.7015 0.4505 0.3836 0.3786 0.3278 0.7484 0.7498 0.4134 0.7402 0.7494 0.3497 0.6341 0.4301 0.2615 0.7466 0.6549 0.5487 0.7284 0.7390 0.5047 0.0871 0.1195 0.5281 0.2450 0.1132 0.4224 0.6518 0.3138 0.4410 0.7499 0.0966 0.6935 0.3289 0.4549 0.7196 0.6006 0.7412 0.4712 0.7492 0.3644 0.6554 0.0825 0.3911 0.6338 0.7459 0.3443 0.7474 0.3706 0.6557 0.2039 0.6709 0.6455 0.0511 0.7135 0.7499 0.5896 0.4697 0.5002 0.4143 0.1503 0.6729 0.5776 0.3912 0.4893 0.1249 0.1212 0.3285 0.4382 0.4165 0.3742 0.7311 0.3023 0.7478 0.5403 0.1460 0.1352 0.0905 0.4636 0.1590 0.0811 0.1029 0.6806 0.1663 0.4068 0.6801 0.1637 0.6605 0.5920 0.3427 0.2436 0.6295 0.5535 0.7168 0.4720 0.5228 0.7500 0.7211 0.7484 0.7179 0.7086 0.3630 0.1767 0.7364 0.2270 0.7415 0.4763 0.2663 0.2766 0.7477 0.4052 0.2161 0.6669 0.0700 0.0683 0.2765 0.0436 0.6795 0.7439 0.2168 0.7500 0.7498 0.6348 0.2451 0.6768 0.7043 0.4581 0.4194 0.4948 0.1778 0.1716 0.4573 0.2887 0.6413 0.1727 0.1435 0.3202
0.8365 0.8562 0.8551 0.8550 0.8158 0.8570 0.8137 0.7622 0.8497 0.8516 0.8438 0.8556 0.8559 0.8555 0.7996 0.3336 0.6479 0.5000 0.5563 0.8508 0.8443 0.8486 0.8171 0.3515 0.2986 0.5974 0.7723 0.8413 0.4978 0.8246 0.6212 0.5545 0.5492 0.4937 0.8561 0.8570 0.5849 0.8507 0.8568 0.5182 0.7761 0.6015 0.4146 0.8549 0.7914 0.7086 0.8429 0.8499 0.6708 0.1603 0.2134 0.6912 0.3936 0.2034 0.5940 0.7892 0.4777 0.6121 0.8571 0.1762 0.8190 0.4950 0.6254 0.8369 0.7505 0.8514 0.6405 0.8566 0.5342 0.7918 0.1524 0.5623 0.7759 0.8545 0.5122 0.8555 0.5408 0.7921 0.3387 0.8031 0.7846 0.0973 0.8328 0.8571 0.7418 0.6391 0.6668 0.5859 0.2614 0.8045 0.7323 0.5623 0.6571 0.2221 0.2162 0.4945 0.6094 0.5881 0.5446 0.8447 0.4643 0.8557 0.7015 0.2549 0.2383 0.1660 0.6335 0.2744 0.1500 0.1865 0.8099 0.2851 0.5783 0.8096 0.2814 0.7955 0.7437 0.5105 0.3917 0.7726 0.7126 0.8350 0.6413 0.6867 0.8571 0.8379 0.8561 0.8358 0.8295 0.5326 0.3003 0.8482 0.3700 0.8515 0.6453 0.4206 0.4334 0.8557 0.5767 0.3555 0.8002 0.1308 0.1279 0.4332 0.0835 0.8092 0.8531 0.3563 0.8571 0.8570 0.7766 0.3937 0.8073 0.8265 0.6283 0.5909 0.6620 0.3019 0.2930 0.6276 0.4481 0.7814 0.2945 0.2510 0.4851
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
6 6 6 6 6 6 6 6 6 7 7 6 7 6 6 6 7 6 6 7 6 6 6 6 6 6 6 7 1 6 6 9 9 9 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 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 18.99840 18.99840 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
7663.0864 27066.8700 32791.5189
1.00000 0.00241 -0.00007 -0.00241 0.99999 0.00467 0.00008 -0.00467 0.99999
1
0.01130 0.00320 0.00264
0.23551 0.06668 0.05504
8.92 22.98 29.96 45.76 51.22 64.25 70.94 75.68 95.64 114.52 146.97 162.55 188.20 212.76 229.14 255.56 267.00 277.67 317.39 338.62 391.27 412.95 441.50 457.63 474.33 490.29 521.34 552.87 565.88 594.55 641.72 657.85 675.00 688.65 704.06 712.78 732.35 756.66 802.31 806.53 819.87 867.34 894.93 897.53 933.38 970.97 983.02 1007.81 1023.67 1066.09 1092.71 1098.38 1116.58 1129.40 1158.26 1172.88 1198.33 1202.63 1238.29 1254.77 1260.07 1287.64 1323.37 1325.45 1349.12 1363.96 1370.42 1394.82 1436.84 1500.26 1530.84 1546.99 1552.15 1561.59 1567.13 1575.62 1581.79 1588.38 1604.11 1615.35 1639.17 1656.99 1661.44 1676.13 1687.35 1688.80 1724.75 1730.62 1767.43 1785.74 1824.07 1848.98 1868.15 1871.13 1893.22 1899.99 1906.41 1913.57 1935.30 1954.53 1956.98 1983.83 1996.87 2001.70 2022.82 2049.33 2062.50 2075.04 2108.55 2114.33 2142.46 2156.78 2195.86 2206.18 2208.49 2231.39 2250.26 2255.84 2262.49 2279.18 2307.91 2315.84 2329.41 2331.35 2335.64 2349.55 2355.56 2367.19 2376.33 2387.75 2398.39 2402.25 2456.31 2490.39 2516.64 2533.07 2551.33 2607.82 2627.85 2661.41 2695.35 4612.13 4620.59 4651.71 4656.53 4691.50 4693.15 4697.86 4698.33 4727.03 4738.96 4742.34 4790.60 4799.49 4829.69 4836.88 4842.86 4873.05 4879.85 4897.11 4920.94 4934.35 4957.01 4987.49 5585.95
0.492560
0.519394
0.520338
0.429623
-1547.130757
-1547.103923
-1547.102979
-1547.193693
3.042562D-04
MUNgauss
RevisionA2.0
retrievium
17-Dec-2020
DUDE Cc1ccc(cc1)c2c(nn3c2nc(cc3N4CCN(CC4)c5cccc[nH+]5)C)C(F)(F)F C21799352
RHF
6-31G(d)
(6D,10F)
C1
453.201455
|X|Y|Z|
119.067377 60.924657 26.469052
57.691002
27
|36.858105|
|12.612336|36.858105|
|7.538265|13.726643|36.858105|
|5.006750|7.887301|13.755354|36.858105|
|4.406187|6.771660|7.900753|13.715286|36.858105|
|5.013556|7.887069|6.911196|7.979973|13.683390|36.858105|
|7.549197|13.691375|8.000496|6.911616|7.901722|13.790815|36.858105|
|3.281574|4.435529|5.045701|7.610281|12.856585|7.638058|5.057507|36.858105|
|2.798343|3.579089|4.137514|5.836718|7.263244|5.118003|3.858424|13.540170|36.858105|
|2.379372|2.929135|3.268799|4.264913|5.126745|4.063634|3.177004|8.363943|14.550196|53.358707|
|2.398176|2.958663|3.208515|4.115972|5.215348|4.328827|3.308217|8.626925|9.136619|19.471611|53.358707|
|2.833051|3.636115|3.905698|5.179866|7.426909|6.007794|4.229292|13.767988|8.750676|11.557074|18.966928|36.858105|
|2.795063|3.509023|3.585292|4.402590|5.981368|5.696101|4.190942|7.622258|5.412568|7.380020|10.938486|14.082042|53.358707|
|2.368074|2.848387|2.893909|3.416565|4.275934|4.153864|3.304472|5.283478|4.362777|6.499057|9.709815|8.412853|20.165796|36.858105|
|2.077343|2.460022|2.547260|3.016801|3.643163|3.412219|2.773614|4.699796|4.368714|7.257981|11.226358|7.059815|10.831348|13.178765|36.858105|
|2.089021|2.496133|2.646625|3.220017|3.881794|3.459382|2.776225|5.408581|5.569662|10.786924|18.905922|7.954252|9.274668|7.908574|14.196274|36.858105|
|1.841464|2.154572|2.292169|2.731358|3.146194|2.821860|2.345868|4.144318|4.634377|9.104691|10.786324|5.188804|6.170081|5.104096|7.863145|13.534645|53.358707|
|1.774114|2.061324|2.172650|2.558562|2.946361|2.690243|2.252090|3.795770|4.401428|8.379357|8.543583|4.425930|5.204643|4.103723|5.540175|7.885074|17.771837|36.858105|
|1.557049|1.774501|1.865950|2.148591|2.397001|2.214662|1.909154|2.936515|3.349434|5.857170|5.790164|3.292990|4.039471|3.204456|4.131686|5.121316|10.635373|12.485191|36.858105|
|1.513259|1.719040|1.833962|2.114478|2.301982|2.088306|1.817360|2.800891|3.254029|5.647499|5.349124|3.066441|3.725131|2.905683|3.654105|4.533709|9.180866|7.782338|12.954574|53.358707|
|1.555522|1.773347|1.904884|2.209490|2.395408|2.150753|1.867655|2.934445|3.342425|5.846651|5.795250|3.294712|4.046002|3.215013|4.152975|5.142928|10.726865|6.672613|7.864898|17.621013|36.858105|
|1.770753|2.057908|2.233647|2.661554|2.939369|2.573886|2.182202|3.783387|4.377941|8.318648|8.507866|4.413912|5.199691|4.106751|5.549735|7.873746|17.744941|7.814290|6.613070|10.555918|12.529960|36.858105|
|1.441472|1.624705|1.739758|1.988685|2.125953|1.927159|1.698571|2.532103|2.972564|4.939943|4.493284|2.671867|3.235558|2.464018|2.957736|3.571078|6.449384|5.471265|7.658596|19.506474|7.717250|5.493665|36.858105|
|1.417069|1.590673|1.721708|1.962861|2.053468|1.842350|1.639175|2.413338|2.840573|4.582808|4.101781|2.494172|3.015687|2.264449|2.650110|3.154802|5.380307|4.178612|5.020546|10.640601|6.438537|4.906910|13.383992|36.858105|
|1.335897|1.485477|1.604878|1.806786|1.867579|1.687257|1.519768|2.146969|2.506646|3.891434|3.473472|2.176101|2.648904|1.968593|2.245780|2.612256|4.249661|3.344826|3.901910|7.105149|4.418550|3.660809|7.905146|14.032380|36.858105|
|1.279478|1.415199|1.514322|1.690318|1.755946|1.607100|1.453891|1.999576|2.315666|3.550158|3.188872|2.020319|2.474987|1.838595|2.082344|2.395060|3.850991|3.154151|3.739590|6.253812|3.696958|3.132321|6.757770|7.853405|13.431008|36.858105|
|1.298173|1.440011|1.528630|1.709439|1.802160|1.662549|1.495043|2.067530|2.389406|3.714690|3.364976|2.112328|2.592248|1.940001|2.220940|2.562802|4.191888|3.602786|4.502850|7.205514|3.915442|3.281561|7.924340|6.939554|8.089302|14.196853|36.858105|
|1.373131|1.536399|1.629982|1.841842|1.969863|1.812179|1.609597|2.305955|2.678711|4.313984|3.936918|2.404120|2.937921|2.225485|2.616196|3.078680|5.290168|4.746590|6.624460|11.190838|5.165848|4.113564|14.127857|8.119687|7.087508|8.091862|13.941646|53.358707|
|1.367776|1.529610|1.608675|1.812423|1.958725|1.822258|1.615748|2.291134|2.628189|4.232677|3.940186|2.412721|2.974283|2.271089|2.682072|3.125565|5.368858|5.060078|7.522568|10.348284|4.810078|3.929819|9.405913|5.847645|5.174444|5.905134|9.440265|26.049057|0.500000|
|2.238365|2.609884|2.579447|2.901765|3.476383|3.566298|3.014596|3.889295|3.280540|4.721449|6.213790|5.221663|10.794261|12.677279|7.501970|5.056483|5.225541|3.238935|2.695523|3.349592|2.705422|3.244376|2.121557|1.964145|1.732391|1.630653|1.716337|2.645916|0.055315|36.858105|
|2.750407|3.430995|4.077770|5.490694|5.766523|4.283214|3.504403|7.267271|12.671022|10.767679|7.384849|5.209346|5.207863|3.245922|3.274872|3.990803|4.976137|3.661894|2.981932|4.057964|2.972763|3.643606|2.862971|2.816334|2.565100|2.383966|2.417948|3.578966|0.070631|2.609341|36.858105|
|3.055854|3.835953|4.479497|5.752786|5.980190|4.676866|3.911711|6.365675|8.163950|7.603289|5.968910|4.524113|4.777463|2.956099|2.895619|3.371580|4.180681|3.149192|2.615045|3.482057|2.513337|2.974468|2.476669|2.416709|2.249988|2.142105|2.186532|3.186968|0.063750|2.443784|14.480213|97.533100|
|2.326576|2.788174|3.187880|3.976967|4.186193|3.391590|2.862266|5.185394|8.167392|9.933392|6.627147|4.286182|4.474966|2.931321|3.087999|3.839470|5.139580|3.993867|3.319928|4.588449|3.226744|3.834452|3.335022|3.281696|3.005100|2.803304|2.844898|4.195853|0.081733|2.386154|14.424438|20.124369|97.533100|
|2.773805|3.416806|4.284147|5.747442|5.238418|3.855506|3.307993|5.940230|8.151351|8.104244|6.139462|4.449468|4.682521|2.949026|2.947873|3.489477|4.402694|3.124461|2.645354|3.718283|2.798547|3.387613|2.659133|2.711899|2.496059|2.280147|2.256793|3.289012|0.064040|2.427122|14.389058|20.114085|20.152745|97.533100|
|17.565008|8.839106|5.707614|4.223988|3.945718|4.668239|6.967010|3.032200|2.569539|3.035679|3.115721|2.709650|3.750003|2.358825|2.047267|2.025229|2.423943|1.710431|1.505561|1.982670|1.500829|1.702251|1.381775|1.353204|1.273692|1.221806|1.243222|1.793441|0.036585|2.280560|2.473473|6.074432|4.777226|5.559244|0.500000|
|17.534899|8.853108|6.101573|4.385485|3.962206|4.508449|6.431712|3.041351|2.662173|3.090782|3.076793|2.622509|3.480938|2.192007|1.950808|1.975917|2.396030|1.719034|1.515583|1.999813|1.495703|1.689178|1.407585|1.381815|1.310198|1.262834|1.282971|1.838465|0.037431|2.067312|2.673936|6.847029|5.152367|5.998049|0.302207|0.500000|
|17.580639|8.837468|7.171116|4.724409|3.943815|4.178734|5.596161|3.028991|2.637878|3.072672|3.073875|2.627249|3.509437|2.210571|1.960368|1.978293|2.394554|1.686738|1.492066|1.992761|1.511586|1.714362|1.400963|1.388587|1.313132|1.253158|1.263478|1.811744|0.036662|2.092934|2.630472|6.469503|5.033674|6.136375|0.301650|0.302020|0.500000|
|6.979757|8.918113|17.707825|8.954745|5.639977|4.971175|5.667367|4.115098|3.595099|3.971752|3.846810|3.307695|4.156595|2.544789|2.284168|2.378526|2.860668|1.994333|1.739628|2.353523|1.797949|2.083172|1.655660|1.656307|1.555802|1.465485|1.467564|2.112817|0.042345|2.298260|3.690819|8.990203|6.667418|9.145457|0.145596|0.160910|0.217898|0.500000|
|4.093752|5.637308|8.956224|17.732708|8.903842|5.657890|4.973510|7.007628|6.160798|6.110138|5.642078|4.900181|5.507669|3.244629|2.964258|3.239117|3.812655|2.602698|2.200954|3.005522|2.324841|2.814225|2.091217|2.094619|1.926826|1.782904|1.784992|2.610931|0.051907|2.734842|6.186914|13.376624|9.846247|16.733756|0.097678|0.102128|0.112680|0.217512|0.500000|
|4.096560|5.632150|4.972977|5.662188|8.906143|17.731404|8.954274|7.065114|4.885441|5.586559|6.216514|6.389395|8.786095|4.686531|3.755117|3.722520|4.064885|2.871882|2.335714|2.937082|2.208765|2.639766|1.970804|1.856812|1.692720|1.621581|1.694868|2.533876|0.052501|4.010998|3.954486|9.535627|7.331736|7.767516|0.110750|0.105720|0.096317|0.107852|0.124166|0.500000|
|7.003760|8.907959|5.668819|4.970810|5.637690|8.962123|17.700918|4.124428|3.277685|3.814294|4.013734|3.669861|5.142509|3.088699|2.593251|2.551242|2.962076|2.106758|1.803011|2.319346|1.742379|2.009202|1.593225|1.530424|1.423918|1.371138|1.415364|2.070143|0.042639|2.916953|2.994870|7.485172|5.692944|6.325349|0.205273|0.175997|0.141514|0.124285|0.107851|0.217165|0.500000|
|1.874252|2.174793|2.235387|2.584263|3.028138|2.889751|2.425524|3.717692|3.546290|5.791415|7.875204|5.053559|7.739581|8.670409|17.774465|9.112048|9.746449|5.194250|4.178033|4.981742|4.207037|5.212036|2.928560|2.601424|2.202717|2.049741|2.196864|3.536922|0.074616|6.926313|2.802298|5.645408|6.081887|5.762647|0.051633|0.049119|0.049382|0.056426|0.070862|0.087806|0.063953|0.500000|
|1.857934|2.173394|2.314655|2.757620|3.169689|2.838691|2.362441|4.150980|5.176997|10.244643|8.892315|4.571715|5.095440|3.794147|4.753510|6.796637|12.224735|17.560260|8.869893|9.450886|5.761382|6.913247|5.532878|4.350493|3.536890|3.345075|3.794892|6.654449|0.140310|2.983876|4.396151|8.314410|11.368613|8.112638|0.049275|0.050246|0.049045|0.058965|0.078540|0.083188|0.060810|0.118732|0.500000|
|1.789378|2.075397|2.148895|2.504137|2.935586|2.761874|2.305522|3.718817|4.103249|7.310992|7.979671|4.411977|5.385617|4.322768|5.758386|7.359730|12.494396|17.595188|8.934461|7.685779|5.007233|5.674829|4.332048|3.421150|2.860643|2.771606|3.180198|5.484685|0.123514|3.448035|3.391657|6.818255|8.093446|6.458926|0.048228|0.048294|0.046875|0.054393|0.069334|0.083934|0.060601|0.151974|0.300751|0.500000|
|1.510889|1.711827|1.790185|2.043039|2.271072|2.119608|1.841259|2.733643|3.124125|5.266183|5.064382|2.983387|3.662559|2.849631|3.511598|4.216921|7.719041|8.958891|17.657239|12.217949|5.646692|4.943276|7.212242|4.716072|3.889462|3.962140|5.082945|10.403736|0.283587|2.437325|2.867375|5.778630|7.313343|5.675520|0.040537|0.041155|0.040146|0.046446|0.057865|0.062173|0.048555|0.097681|0.218748|0.215633|0.500000|
|1.487151|1.683757|1.755838|2.001293|2.231079|2.091074|1.815944|2.688422|2.957901|5.021585|5.218461|3.065498|3.902065|3.188902|4.160961|4.805171|9.526309|8.808028|17.596257|12.458474|7.151404|5.814992|5.987853|4.268289|3.415299|3.289582|3.891069|7.312894|0.171130|2.754522|2.616317|5.242659|6.372350|5.303506|0.040226|0.040124|0.039595|0.045521|0.056567|0.061606|0.048007|0.123706|0.173543|0.216449|0.302285|0.500000|
|1.499172|1.698213|1.836671|2.117239|2.248604|2.009602|1.765879|2.702551|3.076239|5.179004|5.010092|2.956052|3.642487|2.844235|3.512022|4.196210|7.704437|4.947206|5.664331|12.292565|17.706404|8.829131|7.335901|7.475107|4.945593|3.883766|3.894740|6.621557|0.120123|2.439347|2.819801|5.363429|6.896738|6.148342|0.040099|0.040030|0.040759|0.048651|0.062572|0.056631|0.045694|0.098186|0.127728|0.109250|0.125811|0.145840|0.500000|
|1.489320|1.687317|1.792776|2.056292|2.238053|2.044567|1.785729|2.699168|2.966602|5.045443|5.261085|3.084755|3.930237|3.220621|4.221678|4.874754|9.756345|5.954459|7.272696|12.562986|17.590986|8.878794|6.018959|5.029030|3.736167|3.254859|3.490821|6.132273|0.122183|2.780501|2.618778|5.094480|6.260059|5.556904|0.040205|0.039735|0.040152|0.046971|0.059419|0.058804|0.046662|0.125941|0.135074|0.134125|0.146267|0.220736|0.303848|0.500000|
|1.783072|2.068872|2.251234|2.673562|2.922698|2.557515|2.181990|3.697325|4.068594|7.237939|7.926908|4.390172|5.375414|4.329104|5.778817|7.345116|12.487570|5.676846|4.973086|7.665094|8.934794|17.598277|4.351504|4.127117|3.208522|2.746420|2.820060|4.626392|0.090508|3.459778|3.365127|6.246911|7.653858|7.281266|0.047816|0.046852|0.048190|0.058519|0.078770|0.072351|0.055748|0.153067|0.141441|0.127814|0.109031|0.131315|0.212949|0.216380|0.500000|
|1.854069|2.169473|2.395601|2.899826|3.161058|2.693444|2.276459|4.134654|5.136988|10.126992|8.851311|4.558819|5.091843|3.797658|4.760914|6.789756|12.209877|6.907282|5.723587|9.412560|8.847758|17.555386|5.553023|5.278661|3.951057|3.315474|3.397845|5.661379|0.107293|2.989073|4.362579|7.655109|10.615560|9.156900|0.049009|0.049214|0.050008|0.062241|0.086991|0.075462|0.057572|0.119042|0.200858|0.141366|0.128227|0.132898|0.212753|0.173757|0.300625|0.500000|
|1.458351|1.641866|1.791144|2.053072|2.133317|1.894614|1.683670|2.516886|2.957107|4.784084|4.300414|2.609784|3.150735|2.365157|2.770041|3.304888|5.591856|4.053292|4.591286|9.547494|7.126026|5.513880|8.802168|17.840125|9.053012|5.618953|4.997088|7.806580|0.127203|2.043591|2.903547|5.518298|7.458247|6.431324|0.038660|0.039274|0.039850|0.047986|0.061450|0.052707|0.043450|0.075231|0.115946|0.091805|0.114510|0.111259|0.267819|0.148856|0.132364|0.168369|0.500000|
|1.310708|1.451102|1.575269|1.764808|1.800404|1.622030|1.471665|2.046184|2.373535|3.611751|3.228654|2.054692|2.509443|1.853755|2.086103|2.399861|3.805301|2.908503|3.264724|5.726712|3.842708|3.302706|5.636206|9.078453|17.734782|8.825022|5.724638|6.892619|0.111270|1.641522|2.459406|4.865104|6.403899|5.512791|0.034660|0.035682|0.035985|0.042744|0.052630|0.044864|0.038246|0.056697|0.085337|0.070050|0.089328|0.081137|0.122547|0.091759|0.082927|0.099873|0.219772|0.500000|
|1.220551|1.340759|1.432209|1.584670|1.633508|1.502108|1.370616|1.834355|2.105040|3.161450|2.851072|1.837401|2.263921|1.673620|1.869179|2.121547|3.331726|2.698033|3.106951|4.970328|3.069552|2.676714|4.897157|5.607661|8.731403|17.785685|9.048216|7.782130|0.128606|1.497490|2.193881|4.499782|5.756937|4.763954|0.032366|0.033571|0.033288|0.038698|0.046386|0.041965|0.035998|0.051093|0.079447|0.067233|0.091611|0.077539|0.089637|0.076650|0.066506|0.078657|0.123732|0.210850|0.500000|
|1.252279|1.382068|1.456443|1.616217|1.706661|1.591090|1.438104|1.937885|2.214290|3.391753|3.101820|1.974770|2.442321|1.826365|2.070449|2.355495|3.776638|3.275797|4.019126|5.921293|3.320104|2.863378|5.739164|4.997309|5.660661|8.917173|17.779204|12.568294|0.233422|1.629908|2.246317|4.657837|5.896529|4.691756|0.033374|0.034524|0.033787|0.038828|0.046532|0.045219|0.038029|0.057043|0.095407|0.083024|0.130654|0.098963|0.090271|0.084663|0.069270|0.081575|0.108455|0.123968|0.211902|0.500000|
|2.456914|2.865923|2.772182|3.060893|3.670314|3.915483|3.361200|3.883812|3.170148|4.377037|5.557713|4.957876|10.409596|8.952758|5.545449|4.201215|4.450098|2.841138|2.388602|3.000847|2.395505|2.844456|1.935690|1.811187|1.615541|1.525457|1.596831|2.432837|0.050682|17.641267|2.554972|5.482644|5.176753|5.389544|0.070535|0.062351|0.063343|0.068057|0.078483|0.122609|0.091401|0.139438|0.074584|0.083523|0.060914|0.067029|0.060888|0.067548|0.083714|0.074683|0.052294|0.042782|0.039168|0.042281|0.500000|
|2.075201|2.385952|2.390393|2.671407|3.088300|3.088160|2.676812|3.437544|2.988335|4.344333|5.568292|4.456408|8.313549|8.903294|6.739709|4.657047|5.035397|3.051701|2.610574|3.308655|2.732857|3.241303|2.094000|1.955312|1.720619|1.608565|1.682810|2.590862|0.053863|17.545974|2.422455|5.054301|5.031139|5.169297|0.058683|0.053164|0.054650|0.060136|0.071291|0.093103|0.071673|0.190175|0.077497|0.088128|0.065008|0.074959|0.069123|0.079142|0.099082|0.081821|0.056990|0.045481|0.041040|0.044223|0.299832|0.500000|
|2.075918|2.385460|2.331853|2.589865|3.086704|3.225515|2.764531|3.435430|2.986687|4.341299|5.563838|4.454146|8.313236|8.900605|6.737114|4.654158|5.032539|3.231155|2.721228|3.307494|2.620897|3.055439|2.091576|1.912836|1.692839|1.609399|1.709291|2.640074|0.055802|17.544684|2.421148|5.158876|5.070117|5.015664|0.058916|0.053947|0.053738|0.058017|0.067801|0.102558|0.075727|0.190219|0.081527|0.098539|0.068946|0.078466|0.065147|0.075793|0.088431|0.077552|0.054678|0.044325|0.041079|0.045397|0.299699|0.302137|0.500000|
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