Version2.1
2021-01-27T00:30:29Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
01-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1cc2=[NH+]CC(=c2cc1F)CCNC(=O)CNC(=O)N3CC[C@@H]4[C@@H](C3)N=C5[C@@H]4C=CC=C5 C63271448
RHF
6-31G(d)
(6D,7F)
c1cc2=[NH+]CC(=c2cc1F)CCNC(=O)CNC(=O)N3CC[C@@H]4[C@@H](C3)N=C5[C@@H]4C=CC=C5
C01[X(C24H27F1N5O2)]
171
C1
534
O=C(CNC(=O)N1CC[C@@H]2[C@@H](C1)N=C1[C@@H]2C=CC=C1)NCCC1=c2cc(F)ccc2=[NH+]C1
O=C(CNC(=O)N1CC[C@@H]2[C@@H](C1)N=C1[C@@H]2C=CC=C1)NCCC1=c2cc(F)ccc2=[NH+]C1
FC1=CC2=C(CCNC(=O)CNC(=O)N3CC[C@@H]4[C@@H](C3)N=C5C=CC=C[C@H]45)C[NH+]=C2C=C1
InChIKey=JKYUVZARTRCNNS-KGVIQGDOSA-O
InChI=1S/C24H26FN5O2/c25-16-5-6-20-19(11-16)15(12-27-20)7-9-26-23(31)13-28-24(32)30-10-8-18-17-3-1-2-4-21(17)29-22(18)14-30/h1-6,11,17-18,22H,7-10,12-14H2,(H,26,31)(H,28,32)/p+1/t17-,18+,22-/m1/s1
InChI=1/C24H26FN5O2/c25-16-5-6-20-19(11-16)15(12-27-20)7-9-26-23(31)13-28-24(32)30-10-8-18-17-3-1-2-4-21(17)29-22(18)14-30/h1-6,11,17-18,22H,7-10,12-14H2,(H,26,31)(H,28,32)/p+1/t17-,18+,22-/m1/s1/fC24H27FN5O2/h26-28H/q+1
c1cc2=[NH+]CC(=c2cc1F)CCNC(=O)CNC(=O)N3CC[C@@H]4[C@@H](C3)N=C5[C@@H]4C=CC=C5
C01[X(C24H27F1N5O2)]
171
C01
534
O=C(CNC(=O)N1CC[C@@H]2[C@@H](C1)N=C1[C@@H]2C=CC=C1)NCCC1=c2cc(F)ccc2=[NH+]C1
O=C(CNC(=O)N1CC[C@@H]2[C@@H](C1)N=C1[C@@H]2C=CC=C1)NCCC1=[C]2[C]([NH]C1)[CH]=[CH][C](=C2)F
FC1=CC2=C(CCNC(=O)CNC(=O)N3CC[C@@H]4[C@@H](C3)N=C5C=CC=C[C@H]45)CN[C]2C=C1
InChIKey=GMWNTPQPBYJVQN-KGVIQGDOSA-N
InChI=1S/C24H27FN5O2/c25-16-5-6-20-19(11-16)15(12-27-20)7-9-26-23(31)13-28-24(32)30-10-8-18-17-3-1-2-4-21(17)29-22(18)14-30/h1-6,11,17-18,22,27H,7-10,12-14H2,(H,26,31)(H,28,32)/t17-,18+,22-/m1/s1
InChI=1/C24H27FN5O2/c25-16-5-6-20-19(11-16)15(12-27-20)7-9-26-23(31)13-28-24(32)30-10-8-18-17-3-1-2-4-21(17)29-22(18)14-30/h1-6,11,17-18,22,27H,7-10,12-14H2,(H,26,31)(H,28,32)/t17-,18+,22-/m1/s1/f/h26,28H
2942.1234545816
-1445.7461127
1-A
28482.3421
115
419
534
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6.55435
20.4960 4.8143 -1.1063
21.0829
|XX|YY|ZZ|XY|XZ|YZ|
-3.5393 -156.0346 -177.5562 19.9942 -2.7429 -8.2372
|XX|YY|ZZ|XY|XZ|YZ|
108.8374 -43.6579 -65.1795 19.9942 -2.7429 -8.2372
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
583.6745 104.7998 3.1276 225.9488 293.4582 5.0643 21.6688 -19.9164 8.4953 -64.0052
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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436.21488
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
8.1750 10.0470 16.8141 20.1536 32.8724 55.9611 67.9835 85.2318 95.7993 102.0606 113.6933 125.4710 147.5100 156.5805 172.5300 181.2240 203.9450 227.0397 231.2020 247.4065 263.4826 292.8583 318.8112 333.7436 351.6483 369.0338 374.4692 377.1338 406.0840 429.3373 452.9796 457.3034 462.6274 473.8365 487.8575 492.8320 524.1537 536.2366 539.0701 562.7014 567.0707 569.6541 613.8479 618.8560 632.0759 656.1993 671.1184 677.2038 703.9600 707.8058 762.5585 780.0063 782.4004 798.1798 808.6094 809.0745 858.4725 860.4848 865.0725 877.3278 894.7555 913.4034 928.9693 930.1852 978.2641 978.8352 991.6215 1003.4269 1011.2411 1017.8095 1028.5730 1055.7955 1072.5065 1080.4712 1094.3757 1097.6076 1108.1337 1113.2740 1120.9996 1123.1529 1130.7440 1150.4242 1155.9056 1165.8474 1184.1015 1206.3244 1228.6684 1242.3940 1250.3861 1262.1434 1267.8112 1275.2589 1281.2930 1296.1980 1302.4948 1303.8892 1312.9271 1319.0282 1338.7243 1351.5625 1355.9162 1374.6407 1380.2674 1392.4863 1409.7909 1415.3461 1426.6348 1436.3449 1444.2795 1447.0675 1457.8921 1469.1136 1474.6402 1482.5736 1511.6225 1524.8545 1528.5073 1534.9806 1551.6870 1555.8129 1556.9377 1561.1878 1563.4822 1575.7699 1580.3460 1586.6132 1595.2708 1628.4907 1641.3728 1643.6668 1646.5985 1652.2899 1660.7312 1662.9334 1693.9054 1722.4917 1750.9355 1779.9136 1791.6257 1842.6028 1879.1748 1899.3528 1906.2243 1920.1668 3156.3112 3175.9936 3179.2304 3183.5393 3195.6449 3199.8485 3214.7055 3253.0050 3255.7292 3256.0588 3260.6380 3291.8362 3303.7277 3311.5075 3319.2060 3323.1539 3359.0555 3368.7888 3370.6488 3385.4914 3402.1939 3402.6584 3416.3599 3422.9435 3867.9099 3881.3039 3902.6968
5.9515 5.5992 5.5350 5.2167 4.6795 5.3432 7.8678 6.8934 4.5502 4.4543 4.0692 4.2494 4.8579 5.2897 3.0991 5.4542 3.7648 3.0248 3.5643 3.0559 3.9077 3.0341 3.5113 2.7422 4.5655 3.0151 4.3340 3.9618 4.3276 3.6397 2.9953 1.4671 2.5001 5.9413 2.9553 2.2291 2.1811 3.4842 2.8847 2.5693 1.2821 3.2469 3.5049 5.0515 3.1636 2.9258 3.4991 3.9444 3.6897 3.9743 3.5117 2.2619 5.1176 3.0782 4.1131 2.4481 9.6700 1.7738 3.0809 2.6212 2.7560 3.1270 1.8059 2.5204 2.1086 1.7839 2.6186 2.6054 2.6982 3.2962 2.5685 2.4602 1.6995 2.3867 3.0862 2.5803 1.3218 2.2727 2.9429 1.4088 1.3294 2.9282 2.5040 3.7558 2.8111 2.2946 2.4856 2.3588 1.4998 1.9415 1.4396 1.6417 1.4555 1.3486 1.1871 1.6777 1.7197 1.6032 1.8148 2.0675 2.0426 1.3741 1.4477 1.5250 1.6938 2.2406 1.3511 1.3113 1.6550 1.6469 1.3696 1.3119 1.4133 1.3265 1.4095 2.6881 1.4661 1.6172 1.4762 1.4579 1.3200 1.5619 1.7269 1.6593 2.3426 2.1746 1.9062 1.3949 1.1004 1.1107 1.1556 1.1050 1.1038 2.0935 1.8243 2.1471 5.5468 8.0389 6.3611 5.8419 6.7697 9.5500 9.7777 8.3384 1.0835 1.0824 1.0787 1.0773 1.0796 1.0721 1.0613 1.0656 1.0639 1.1060 1.0624 1.0924 1.1044 1.1011 1.1043 1.0926 1.0869 1.0914 1.0905 1.0983 1.0910 1.0986 1.0994 1.0954 1.0820 1.0801 1.0775
0.0002 0.0003 0.0009 0.0012 0.0030 0.0099 0.0214 0.0295 0.0246 0.0273 0.0310 0.0394 0.0623 0.0764 0.0544 0.1055 0.0923 0.0919 0.1123 0.1102 0.1598 0.1533 0.2103 0.1800 0.3326 0.2419 0.3581 0.3320 0.4205 0.3953 0.3621 0.1808 0.3153 0.7859 0.4144 0.3190 0.3531 0.5903 0.4939 0.4793 0.2429 0.6208 0.7781 1.1399 0.7447 0.7423 0.9285 1.0658 1.0773 1.1731 1.2031 0.8108 1.8458 1.1555 1.5845 0.9442 4.1989 0.7738 1.3584 1.1887 1.3000 1.5371 0.9182 1.2849 1.1889 1.0070 1.5171 1.5456 1.6257 2.0119 1.6010 1.6158 1.1518 1.6416 2.1778 1.8315 0.9563 1.6595 2.1789 1.0471 1.0015 2.2833 1.9712 3.0077 2.3222 1.9674 2.2108 2.1452 1.3816 1.8223 1.3633 1.5730 1.4079 1.3349 1.1865 1.6805 1.7466 1.6434 1.9163 2.2252 2.2126 1.5298 1.6250 1.7423 1.9834 2.6445 1.6202 1.5939 2.0339 2.0319 1.7151 1.6683 1.8108 1.7178 1.8976 3.6825 2.0181 2.2450 2.0941 2.0792 1.8853 2.2429 2.4872 2.4275 3.4471 3.2254 2.8581 2.1795 1.7467 1.7679 1.8460 1.7774 1.7936 3.4109 3.0841 3.7532 10.0192 15.0054 12.0303 11.6861 14.0850 20.2985 20.9332 18.1139 6.3596 6.4330 6.4239 6.4331 6.4960 6.4675 6.4619 6.6438 6.6441 6.9086 6.6551 6.9746 7.1024 7.1145 7.1683 7.1093 7.2254 7.2975 7.2996 7.4169 7.4402 7.4939 7.5601 7.5618 9.5374 9.5870 9.6693
0.6791 0.5543 2.5163 1.0392 0.6099 6.0510 0.2425 7.8084 9.2518 2.3247 1.0515 8.6571 5.1253 3.8480 2.5663 1.1776 8.0017 1.6530 2.0727 9.0103 5.0576 11.2145 47.7885 0.9011 4.9737 8.3948 4.0344 6.3097 3.0916 2.6830 11.8940 23.2390 105.1256 17.8235 12.1025 37.6072 26.1507 7.7654 0.7830 1.6130 76.0570 7.1999 16.3531 6.6535 35.0041 20.5655 18.1692 14.2757 24.0202 8.7566 32.0821 29.0077 19.7991 17.4780 0.5889 15.6410 53.1960 13.5498 14.1113 3.2434 18.3467 0.9411 60.8767 11.7775 20.5154 31.8508 6.2159 14.0236 0.2782 9.7267 4.9138 10.7222 3.0878 4.6569 14.7404 8.5904 0.7474 11.8281 2.0482 1.8434 0.1361 15.7182 11.1368 10.3498 29.8213 10.1030 42.1084 0.9669 33.2990 67.6405 2.5323 14.1700 1.6050 0.9062 16.6770 2.6318 2.1920 2.9792 171.1861 38.5581 121.7874 175.5465 80.7583 37.4241 88.9330 79.1937 55.8579 0.0066 55.6183 21.3049 10.4388 37.7642 3.3051 14.3681 30.8841 46.5877 28.4763 15.8015 1.3157 111.9042 133.3764 0.9237 4.0900 101.3141 63.6442 118.7951 60.7868 55.1521 3.9406 11.3255 7.9122 24.9264 37.1863 173.2548 962.3045 28.0500 1.4412 8.8466 424.4049 10.5352 77.1615 358.3876 461.6635 37.8020 13.1348 1.4219 10.4157 28.7507 97.1373 32.8035 36.9830 12.3721 18.5785 55.0667 10.2165 11.2160 2.2427 14.0185 17.7594 30.3253 0.7478 2.1444 12.8762 26.7521 0.1917 13.3288 0.7446 2.8194 200.2608 73.9787 51.5655
3.4923 1.6568 3.1584 0.9127 1.1625 0.5241 0.4259 0.6495 1.2822 3.5817 4.4027 1.1895 0.4378 0.7907 1.4726 1.6849 2.1221 2.6673 2.1119 0.4323 1.2919 0.7290 0.6629 1.1095 2.9264 1.8460 3.8475 2.1926 2.0847 2.0884 2.4786 2.0583 1.1291 5.5265 0.8544 1.2090 1.7831 2.6534 1.3232 2.4012 0.8230 2.5030 2.3435 6.8132 2.2455 2.1100 1.8859 5.1438 2.6663 1.8234 3.1932 6.7157 4.6941 1.1157 4.1843 5.8660 0.9597 5.4201 4.2816 12.5832 15.7660 7.5574 3.9103 1.9087 5.8510 6.0925 10.3760 7.4653 13.1249 7.4282 1.8719 3.5834 2.6125 5.0836 32.5856 3.5780 1.3743 1.3780 3.0125 6.6978 1.8927 2.2964 5.8173 8.9080 4.5312 4.7502 2.5141 1.7704 8.4520 7.0580 12.1120 12.4510 4.0545 16.2219 3.6965 4.0502 12.4738 18.2470 3.6231 13.3057 6.9105 5.1277 5.9811 5.7965 7.4407 147.8932 4.2898 6.6392 5.0175 1.2490 2.0860 3.2982 5.5031 2.0452 9.8613 53.8481 2.5120 0.6159 20.7368 7.9536 29.3972 3.3143 8.6542 10.2342 137.5928 1.7495 37.6665 149.9369 12.1717 7.4183 13.7462 10.2438 9.9786 178.2313 8.8562 2.4587 48.0594 98.5447 17.4414 18.9347 127.8839 148.4402 19.8221 5.8693 33.8028 85.2635 20.0275 123.4549 61.5361 95.8307 84.1697 28.9532 154.2482 65.7387 144.0008 51.4058 58.8075 125.3919 61.1913 80.3011 46.1688 57.3646 111.0215 165.0944 77.6584 185.9719 188.4074 53.2252 81.3237 74.4506 28.8978
0.7492 0.7484 0.7499 0.7494 0.7022 0.7476 0.7442 0.5923 0.7460 0.7141 0.6966 0.7003 0.7083 0.7353 0.6851 0.2151 0.3838 0.5798 0.7188 0.3643 0.6701 0.6231 0.7273 0.4288 0.7386 0.0815 0.7211 0.3793 0.4433 0.6235 0.6475 0.7407 0.7267 0.3670 0.7185 0.7303 0.1730 0.4299 0.3430 0.4458 0.4307 0.7159 0.2453 0.5989 0.2767 0.6801 0.4958 0.1028 0.7243 0.7224 0.3377 0.5800 0.1042 0.4011 0.7123 0.2258 0.1908 0.6961 0.4306 0.2243 0.4678 0.5371 0.6707 0.6831 0.5909 0.2174 0.2196 0.3033 0.2890 0.5393 0.7043 0.7494 0.6288 0.6710 0.2925 0.2270 0.5871 0.4603 0.7488 0.6125 0.7294 0.4258 0.2883 0.2420 0.4191 0.3554 0.5853 0.4965 0.3071 0.2103 0.5362 0.7498 0.7260 0.5169 0.6389 0.6304 0.6081 0.7489 0.7417 0.3594 0.5342 0.7176 0.5537 0.5681 0.4634 0.2099 0.7007 0.7413 0.7482 0.4631 0.5641 0.6102 0.6737 0.5282 0.6410 0.3173 0.7023 0.1108 0.6280 0.6330 0.4424 0.6640 0.6177 0.7103 0.2496 0.7432 0.7152 0.2722 0.7497 0.7435 0.2494 0.7407 0.7390 0.1796 0.2235 0.5341 0.6993 0.1427 0.5043 0.1861 0.4100 0.3064 0.4348 0.3412 0.5821 0.2357 0.3344 0.2543 0.2188 0.1180 0.1142 0.5752 0.1501 0.5685 0.1053 0.3709 0.2469 0.6425 0.6762 0.3609 0.7291 0.3258 0.7253 0.1977 0.6754 0.1632 0.1967 0.2580 0.3170 0.2215 0.1211
0.8566 0.8561 0.8571 0.8567 0.8251 0.8556 0.8533 0.7439 0.8545 0.8332 0.8212 0.8237 0.8292 0.8475 0.8131 0.3540 0.5547 0.7340 0.8364 0.5341 0.8025 0.7678 0.8421 0.6002 0.8497 0.1507 0.8379 0.5500 0.6143 0.7681 0.7860 0.8510 0.8417 0.5369 0.8362 0.8441 0.2950 0.6013 0.5108 0.6167 0.6021 0.8344 0.3940 0.7491 0.4335 0.8096 0.6629 0.1865 0.8401 0.8388 0.5050 0.7342 0.1887 0.5726 0.8320 0.3684 0.3204 0.8208 0.6020 0.3665 0.6374 0.6989 0.8029 0.8117 0.7428 0.3571 0.3601 0.4654 0.4484 0.7007 0.8265 0.8568 0.7721 0.8031 0.4526 0.3700 0.7399 0.6304 0.8563 0.7597 0.8435 0.5973 0.4476 0.3897 0.5906 0.5245 0.7384 0.6635 0.4699 0.3475 0.6981 0.8570 0.8413 0.6815 0.7796 0.7733 0.7563 0.8564 0.8517 0.5287 0.6964 0.8356 0.7128 0.7246 0.6334 0.3469 0.8240 0.8514 0.8560 0.6331 0.7213 0.7580 0.8051 0.6913 0.7812 0.4817 0.8251 0.1996 0.7715 0.7752 0.6135 0.7981 0.7637 0.8306 0.3995 0.8527 0.8340 0.4279 0.8569 0.8529 0.3992 0.8511 0.8499 0.3045 0.3654 0.6963 0.8230 0.2498 0.6704 0.3138 0.5815 0.4691 0.6061 0.5088 0.7358 0.3815 0.5012 0.4054 0.3591 0.2111 0.2050 0.7303 0.2610 0.7249 0.1905 0.5411 0.3960 0.7823 0.8069 0.5304 0.8433 0.4915 0.8408 0.3301 0.8063 0.2805 0.3288 0.4102 0.4814 0.3626 0.2161
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
6 6 6 7 1 6 6 6 6 6 9 6 6 7 6 8 6 7 6 8 7 6 6 6 1 6 1 6 7 6 6 1 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
12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 1.00783 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
6486.6618 47436.9697 52760.2079
1.00000 -0.00144 -0.00032 0.00144 1.00000 -0.00127 0.00032 0.00127 1.00000
1
0.01335 0.00183 0.00164
0.27822 0.03805 0.03421
11.76 14.46 24.19 29.00 47.30 80.52 97.81 122.63 137.83 146.84 163.58 180.52 212.23 225.28 248.23 260.74 293.43 326.66 332.65 355.96 379.09 421.36 458.70 480.18 505.94 530.96 538.78 542.61 584.26 617.72 651.74 657.96 665.62 681.74 701.92 709.08 754.14 771.52 775.60 809.60 815.89 819.61 883.19 890.40 909.42 944.12 965.59 974.35 1012.84 1018.37 1097.15 1122.26 1125.70 1148.40 1163.41 1164.08 1235.15 1238.05 1244.65 1262.28 1287.35 1314.18 1336.58 1338.33 1407.50 1408.33 1426.72 1443.71 1454.95 1464.40 1479.89 1519.05 1543.10 1554.56 1574.56 1579.21 1594.36 1601.75 1612.87 1615.97 1626.89 1655.20 1663.09 1677.39 1703.66 1735.63 1767.78 1787.53 1799.03 1815.94 1824.10 1834.81 1843.49 1864.94 1874.00 1876.01 1889.01 1897.79 1926.13 1944.60 1950.86 1977.80 1985.90 2003.48 2028.37 2036.37 2052.61 2066.58 2078.00 2082.01 2097.58 2113.73 2121.68 2133.09 2174.89 2193.93 2199.18 2208.49 2232.53 2238.47 2240.09 2246.20 2249.50 2267.18 2273.77 2282.78 2295.24 2343.03 2361.57 2364.87 2369.09 2377.28 2389.42 2392.59 2437.15 2478.28 2519.21 2560.90 2577.75 2651.09 2703.71 2732.74 2742.63 2762.69 4541.23 4569.55 4574.20 4580.40 4597.82 4603.87 4625.24 4680.35 4684.27 4684.74 4691.33 4736.22 4753.33 4764.52 4775.60 4781.28 4832.93 4846.94 4849.61 4870.97 4895.00 4895.67 4915.38 4924.85 5565.06 5584.33 5615.11
0.527565
0.553901
0.554845
0.465352
-1445.218548
-1445.192212
-1445.191268
-1445.280761
3.001610D-04
MUNgauss
RevisionA2.0
retrievium
27-Jan-2021
DUDE c1cc2=[NH+]CC(=c2cc1F)CCNC(=O)CNC(=O)N3CC[C@@H]4[C@@H](C3)N=C5[C@@H]4C=CC=C5 C63271448
RHF
6-31G(d)
(6D,10F)
C1
436.214879
|X|Y|Z|
157.037120 57.741954 22.074099
58.495923
29
|36.858105|
|14.124590|36.858105|
|8.063600|13.370797|36.858105|
|5.264174|7.717684|14.550038|53.358707|
|4.650185|6.819116|9.287834|26.004216|0.500000|
|4.149757|5.189187|8.376452|17.891790|0.243804|36.858105|
|4.639171|5.278384|8.424060|11.257671|0.161768|12.714101|36.858105|
|6.862282|7.633486|13.207568|11.499135|0.164446|8.209889|14.034738|36.858105|
|7.805770|6.585019|7.631123|7.201939|0.117560|5.077850|7.427349|13.192577|36.858105|
|13.184922|7.778339|6.885147|6.387538|0.110458|4.127153|5.167117|8.041035|14.295634|36.858105|
|8.151023|5.303841|4.669463|4.823049|0.086908|3.230986|3.923095|5.287346|8.235264|14.458519|97.533100|
|3.583513|3.794517|5.104271|6.918262|0.113193|7.248534|12.725346|7.400030|5.821241|4.161012|7.741037|36.858105|
|3.079148|3.242967|4.136067|5.755345|0.098961|5.710180|7.490532|5.346070|4.536630|3.490997|6.744914|12.223078|36.858105|
|2.526941|2.673166|3.294397|4.756879|0.085447|4.643616|5.235304|3.940581|3.427752|2.784728|5.534205|7.612482|13.197517|53.358707|
|2.384351|2.586319|3.195627|4.854788|0.089337|4.850650|4.819584|3.614001|3.047970|2.542718|5.026913|6.095224|7.858678|19.234217|36.858105|
|2.585037|2.890005|3.676052|5.913472|0.108826|6.352155|5.570922|4.020365|3.221826|2.695338|5.220133|6.257945|7.020694|11.643929|15.749581|73.516695|
|2.006918|2.152255|2.560904|3.841920|0.072922|3.573026|3.509146|2.817944|2.470354|2.122843|4.294357|4.225589|5.035036|10.670344|12.591824|14.142994|36.858105|
|1.892230|2.056193|2.422374|3.716805|0.072480|3.376013|3.126634|2.565649|2.231443|1.957357|3.956529|3.494481|3.966483|7.173705|7.919862|12.537136|13.272374|53.358707|
|1.665995|1.793325|2.065845|3.121374|0.061610|2.727859|2.560305|2.169441|1.928847|1.718239|3.520747|2.828098|3.135455|5.412307|5.165219|8.330588|7.944783|18.832300|36.858105|
|1.578170|1.677645|1.916518|2.842177|0.055735|2.460543|2.379153|2.036931|1.843180|1.642815|3.399076|2.679101|2.980393|5.189234|4.620323|7.101113|7.232302|11.612459|15.787460|73.516695|
|1.572642|1.702204|1.939120|2.949977|0.059286|2.516372|2.311207|1.992942|1.771840|1.600298|3.283818|2.467261|2.672922|4.363651|4.023098|6.993823|5.241635|11.102495|13.990049|14.962044|53.358707|
|1.408372|1.511137|1.695785|2.543602|0.051296|2.124131|1.980737|1.740128|1.571562|1.432942|2.970364|2.109870|2.252348|3.600705|3.149015|5.429712|3.966574|7.074663|7.878023|12.410170|17.633278|36.858105|
|1.314231|1.409443|1.563507|2.338097|0.047602|1.914022|1.778954|1.586755|1.440663|1.327455|2.762692|1.863139|1.991520|3.100213|2.644082|4.632036|3.154974|5.396529|5.204079|8.420788|10.319348|12.398179|36.858105|
|1.354988|1.466632|1.625516|2.458719|0.050667|1.996146|1.817938|1.625599|1.463247|1.354502|2.804479|1.866726|1.976278|3.020561|2.597922|4.709734|2.974589|5.165646|4.556621|6.925801|9.143709|7.748755|12.536202|36.858105|
|1.362413|1.477909|1.638889|2.487036|0.051382|2.018115|1.828842|1.634415|1.467862|1.359321|2.810899|1.872061|1.949855|2.969014|2.562387|4.697022|2.911785|5.021022|4.361418|6.629388|8.571289|7.344472|9.026170|17.490136|0.500000|
|1.498042|1.635913|1.832305|2.809019|0.057989|2.304274|2.063546|1.825807|1.622395|1.493834|3.066743|2.105777|2.258962|3.463344|3.053033|5.641138|3.455146|6.331027|5.280218|7.426901|10.815389|6.667424|7.696717|12.514416|0.250851|36.858105|
|1.489558|1.618698|1.810912|2.754725|0.056517|2.261462|2.049652|1.816124|1.621898|1.491794|3.070424|2.106246|2.306995|3.555582|3.101242|5.606980|3.538154|6.395895|5.342409|7.681562|10.063964|6.143690|7.258876|8.864689|0.175966|17.501045|0.500000|
|1.639375|1.798955|2.051723|3.182564|0.065051|2.690930|2.386865|2.063780|1.810046|1.644779|3.349671|2.465645|2.635932|4.148541|3.847785|7.196282|4.495860|9.248720|7.637975|9.385156|17.706864|7.567961|6.368059|7.619602|0.203549|12.559356|0.253018|36.858105|
|1.498447|1.647932|1.829530|2.821639|0.059243|2.262817|1.996145|1.789468|1.586404|1.475535|3.024580|1.988427|2.108244|3.135617|2.713862|5.154125|2.910989|5.047015|3.883799|5.702540|6.890911|4.473312|5.130431|7.978734|0.191597|13.053619|0.258376|7.461877|53.358707|
|1.366596|1.491797|1.636153|2.491137|0.052318|1.971201|1.763886|1.600828|1.435940|1.345243|2.778768|1.759765|1.855295|2.741142|2.320273|4.338954|2.495717|4.173390|3.290331|5.043183|5.714770|4.083584|5.086632|8.165587|0.192270|8.714947|0.197492|5.397086|20.572990|36.858105|
|1.275399|1.379450|1.510697|2.274919|0.047292|1.810794|1.648607|1.495735|1.353840|1.265863|2.630878|1.670141|1.761395|2.633954|2.215597|4.048922|2.450580|4.071076|3.383417|5.329090|6.022678|4.818197|6.987935|12.387849|0.252302|7.993692|0.187242|5.105437|10.917324|12.535829|36.858105|
|1.225916|1.324447|1.443506|2.168546|0.045201|1.714781|1.562948|1.425266|1.293838|1.214232|2.529063|1.578471|1.645028|2.443927|2.042202|3.743974|2.241533|3.658010|3.014732|4.822334|5.225742|4.281964|5.793941|8.827899|0.238876|5.914536|0.137946|4.346195|8.399006|8.937751|17.471084|0.500000|
|1.193342|1.281766|1.393256|2.075665|0.043024|1.640442|1.512378|1.383520|1.264045|1.186757|2.481564|1.535918|1.632851|2.429384|2.004584|3.614080|2.208970|3.562538|2.943261|4.801185|4.945050|3.979250|5.722438|7.071926|0.152545|5.566387|0.155020|3.910528|7.578871|7.719956|12.614720|0.253352|36.858105|
|1.165628|1.252425|1.351742|2.009715|0.041885|1.569830|1.445035|1.333031|1.220601|1.153126|2.414771|1.453809|1.543107|2.264562|1.849911|3.358548|1.996036|3.164654|2.532194|4.142111|4.104420|3.162394|4.131647|4.989506|0.116717|4.484474|0.126694|3.308254|6.768007|6.922137|7.810731|0.185770|14.349169|36.858105|
|1.208666|1.307059|1.407226|2.105408|0.044295|1.629889|1.483017|1.372762|1.250640|1.186149|2.475236|1.473034|1.552835|2.253447|1.845156|3.405980|1.952338|3.096453|2.409993|3.882137|3.879737|2.874919|3.540772|4.488839|0.110738|4.365313|0.118505|3.273595|7.482551|8.026267|6.744402|0.170747|7.767728|12.872389|36.858105|
|1.303001|1.420497|1.538848|2.328630|0.049270|1.807800|1.621895|1.492647|1.347019|1.274068|2.641704|1.601071|1.680447|2.439145|2.024325|3.793011|2.129757|3.437385|2.644221|4.160968|4.332924|3.116252|3.744841|5.106659|0.128943|5.289770|0.134964|3.868871|10.656869|12.954430|7.498103|0.186459|6.587171|7.747933|14.306200|36.858105|
|17.729750|9.028409|5.674820|5.699243|0.108158|3.390686|3.677037|4.950534|5.651715|8.838806|17.089399|2.988414|2.637574|3.018178|2.103548|4.018617|1.803837|2.331097|1.525026|2.577653|1.971853|1.307769|1.228032|1.266610|0.035369|1.392018|0.038460|1.509548|1.903059|1.283778|1.199814|0.032124|1.127328|1.105274|1.147109|1.231903|0.500000|
|8.979134|17.755860|8.724424|9.235180|0.192829|4.537603|4.285895|5.485395|4.803670|5.550284|9.614065|3.222863|2.835213|3.277418|2.374814|4.739835|2.009710|2.657766|1.716970|2.844651|2.244599|1.469606|1.380989|1.447866|0.040586|1.613445|0.044198|1.759269|2.236970|1.492318|1.372206|0.036696|1.274752|1.251819|1.314931|1.431598|0.214716|0.500000|
|3.592681|4.371828|6.300067|12.295782|0.205258|17.601279|8.839911|6.198901|4.279319|3.571447|6.498909|6.461835|6.086878|6.944719|5.584887|13.985676|3.980491|5.213485|3.011332|4.743880|3.773711|2.292617|2.069359|2.168403|0.060306|2.558708|0.070329|3.004994|3.418606|2.155325|1.959969|0.051029|1.773105|1.695970|1.762986|1.964791|0.083856|0.110163|0.500000|
|3.602360|4.382502|6.324071|12.331354|0.204788|17.564668|8.884197|6.230013|4.297412|3.583335|6.517619|6.479530|4.985996|6.032246|4.886256|11.672563|3.700451|4.831332|2.870051|4.568501|3.617195|2.240676|1.995668|2.087746|0.059390|2.396814|0.064315|2.852380|3.187168|2.035591|1.876978|0.049650|1.681126|1.598361|1.659364|1.851091|0.084042|0.110329|0.303189|0.500000|
|5.575094|4.804507|5.474237|5.812702|0.097789|4.400418|6.501510|8.630567|17.764332|9.083391|16.592362|6.096079|4.785538|4.895316|3.088923|5.613071|2.519937|3.038589|1.937400|3.329745|2.398350|1.568893|1.432080|1.440988|0.040086|1.589589|0.044304|1.775599|2.096119|1.397692|1.328148|0.035237|1.243950|1.197177|1.218709|1.306911|0.124541|0.105042|0.106667|0.107108|0.500000|
|3.156839|3.386209|4.445834|6.366081|0.107756|6.807418|9.060770|5.773220|4.640251|3.540549|6.738830|17.616865|8.797642|10.393296|6.843167|12.602613|4.751099|5.273582|3.103182|5.205147|3.646354|2.279620|1.979596|1.978802|0.055617|2.224130|0.061130|2.658128|2.829467|1.834001|1.749820|0.046061|1.593959|1.497486|1.514232|1.652807|0.074571|0.082123|0.168423|0.196215|0.132954|0.500000|
|3.640330|3.659793|4.659998|5.893208|0.098439|5.454623|8.988040|6.988960|6.506252|4.479090|8.545395|17.605481|8.726849|8.245463|4.771199|8.315282|3.617805|4.091724|2.517396|4.328972|3.007253|1.927729|1.712089|1.704083|0.047497|1.894275|0.052713|2.185431|2.438304|1.604331|1.534425|0.040475|1.421385|1.348315|1.361761|1.469339|0.084796|0.085511|0.134129|0.139390|0.214394|0.303761|0.500000|
|3.003256|3.050389|3.726307|4.948327|0.086367|4.512841|5.965719|4.850761|4.529745|3.505546|6.973704|8.779106|17.637162|12.657346|5.801267|9.027101|4.264612|4.625700|2.799567|4.849881|3.270771|2.067017|1.845736|1.816800|0.049601|2.050089|0.058563|2.344056|2.609388|1.707810|1.632843|0.042446|1.530717|1.451706|1.454331|1.559176|0.072237|0.073905|0.129860|0.110620|0.140324|0.181359|0.230303|0.500000|
|3.214335|3.469474|4.478147|6.395892|0.110097|6.312974|7.488794|5.497978|4.471877|3.533843|6.726109|8.711780|17.597204|12.528698|7.134830|12.742903|4.665630|5.341811|3.084338|5.100340|3.653280|2.241870|2.010469|2.021432|0.055065|2.346983|0.066957|2.712904|3.021315|1.939456|1.815900|0.046878|1.685126|1.602983|1.624613|1.764717|0.076231|0.084754|0.206889|0.142759|0.124146|0.185351|0.179551|0.304184|0.500000|
|2.301072|2.391671|2.861387|4.048506|0.073839|3.751880|4.234132|3.390218|3.082996|2.549760|5.183994|5.883023|9.014247|26.060340|9.369253|10.888064|7.442215|6.654786|3.899903|6.970758|4.224317|2.612814|2.250347|2.152548|0.058421|2.431968|0.070069|2.866838|2.969963|1.929025|1.877868|0.048383|1.749981|1.627290|1.603672|1.719031|0.056817|0.060208|0.112333|0.100350|0.091600|0.163032|0.145172|0.234220|0.189426|0.500000|
|1.947236|2.071436|2.449330|3.631063|0.068784|3.344766|3.354537|2.716181|2.412587|2.072841|4.220928|4.118827|4.575619|9.226869|8.999730|11.442157|17.501218|12.292524|7.014509|12.679858|6.518981|3.854500|3.009581|2.801664|0.077701|3.128000|0.087101|4.025369|3.607509|2.314644|2.309180|0.059565|2.079147|1.873903|1.827685|1.984876|0.048738|0.053638|0.099262|0.098591|0.069014|0.134080|0.100757|0.110332|0.113039|0.186951|0.500000|
|1.904176|2.017675|2.364673|3.479308|0.066175|3.144214|3.166000|2.610847|2.341053|2.025096|4.143660|3.809821|4.756781|9.950982|8.878090|10.609380|17.618160|12.524655|7.101700|13.084366|6.521382|3.787223|3.087768|2.842716|0.075759|3.261572|0.095856|4.014960|3.736653|2.388860|2.369760|0.059874|2.183883|1.976650|1.911511|2.055513|0.047837|0.052355|0.097088|0.088013|0.066984|0.113475|0.093441|0.118305|0.123155|0.223788|0.304185|0.500000|
|1.992787|2.197436|2.615162|4.115364|0.080921|3.789019|3.354007|2.724202|2.322163|2.038850|4.080357|3.626592|3.970577|6.795489|7.681173|14.708135|9.240527|26.105522|9.234930|10.960347|10.095422|4.795221|3.781977|3.837742|0.106137|4.852574|0.129931|7.546215|5.448203|3.224637|3.051999|0.076667|2.615175|2.343324|2.339885|2.649141|0.049909|0.058224|0.121103|0.113220|0.063655|0.112868|0.085138|0.092484|0.111452|0.122566|0.199846|0.182793|0.500000|
|1.392831|1.495805|1.675734|2.516175|0.050878|2.093927|1.946609|1.714065|1.547792|1.414119|2.931760|2.064236|2.157121|3.411766|2.972858|5.205633|3.652991|6.305974|6.396680|10.278929|12.396547|17.497323|8.875764|6.922848|0.217313|5.683500|0.136754|6.659044|5.638633|3.847570|4.522261|0.118634|3.640269|2.940875|2.726142|2.980885|0.035962|0.040486|0.061988|0.062153|0.042856|0.062534|0.052571|0.054896|0.059269|0.068290|0.102110|0.094426|0.124074|0.500000|
|1.375645|1.464681|1.640999|2.435678|0.048742|2.037426|1.934316|1.701597|1.550224|1.410274|2.937847|2.091181|2.249823|3.638897|3.122979|5.220538|4.046353|6.792409|7.790838|15.087928|12.558896|17.713001|8.784998|5.589336|0.146054|5.034726|0.138982|5.615964|4.963377|3.388731|3.943824|0.099001|3.488943|2.834799|2.553865|2.703507|0.035505|0.039380|0.060770|0.059352|0.043318|0.062673|0.053508|0.057937|0.061520|0.074838|0.111513|0.111102|0.121630|0.302642|0.500000|
|1.231444|1.314571|1.448461|2.151058|0.043810|1.746830|1.635539|1.470181|1.344636|1.244278|2.602639|1.712517|1.813456|2.799056|2.346403|4.101058|2.766312|4.536524|4.243299|7.249985|7.582671|8.897066|17.539721|8.744250|0.212196|5.531090|0.144677|4.808652|5.710534|4.382888|6.225504|0.158870|5.443460|3.946536|3.323185|3.413209|0.032086|0.035825|0.051895|0.050660|0.037201|0.050528|0.044103|0.047041|0.050552|0.056754|0.074928|0.075527|0.088655|0.220953|0.209611|0.500000|
|1.301594|1.391364|1.540555|2.292272|0.046547|1.873469|1.753542|1.568139|1.429451|1.317607|2.748368|1.841712|1.998076|3.113393|2.625553|4.542581|3.133951|5.270796|5.009055|8.345587|9.080248|8.790990|17.542287|8.808168|0.174691|6.973166|0.218058|5.588394|6.565870|4.784704|6.249604|0.138645|5.924147|4.306103|3.565523|3.651188|0.033812|0.037815|0.056592|0.053626|0.039557|0.053827|0.047091|0.051788|0.056289|0.063336|0.081608|0.087711|0.100278|0.173837|0.215451|0.301706|0.500000|
|1.783793|1.973506|2.278467|3.583295|0.073139|3.076952|2.679292|2.287219|1.978674|1.787126|3.609045|2.747774|2.983533|4.695747|4.493817|8.708327|5.033295|10.764365|7.248332|8.867982|12.369552|5.574780|4.852802|5.556198|0.146423|8.952853|0.221955|17.664575|9.215442|4.780023|4.248760|0.101505|3.446506|3.040770|3.076119|3.635411|0.045338|0.053472|0.098286|0.089747|0.053645|0.081750|0.066520|0.072523|0.086966|0.088237|0.118711|0.122611|0.269900|0.137854|0.127666|0.106936|0.127506|0.500000|
|1.644928|1.812663|2.065612|3.224208|0.066366|2.712567|2.379279|2.061784|1.802341|1.642294|3.339027|2.432670|2.525087|3.912308|3.603674|6.919095|4.076950|7.840270|6.180622|8.134112|12.245097|6.590532|5.509702|6.845527|0.217406|8.819581|0.175437|17.492563|9.119618|5.098533|4.811941|0.121220|3.595946|3.083738|3.119410|3.741113|0.042098|0.049434|0.082643|0.081671|0.048915|0.073737|0.060023|0.062210|0.071633|0.074490|0.105868|0.098881|0.188037|0.188021|0.137787|0.124342|0.128426|0.300718|0.500000|
|1.152345|1.231053|1.337439|1.979934|0.040798|1.569690|1.461922|1.337505|1.228649|1.151967|2.417495|1.497496|1.597159|2.390095|1.959000|3.484153|2.185499|3.485564|2.935862|4.912149|4.860125|4.084862|6.079528|6.327684|0.138237|4.861468|0.140215|3.624274|6.112993|5.548180|8.467726|0.193459|17.709175|9.075905|5.536147|4.803499|0.030254|0.033885|0.046966|0.044643|0.033748|0.043187|0.038668|0.041814|0.045497|0.048249|0.057499|0.060684|0.069818|0.102358|0.102628|0.170995|0.185121|0.088613|0.092011|0.500000|
|1.108115|1.184938|1.272613|1.878918|0.039076|1.461564|1.355995|1.257514|1.158632|1.097698|2.308467|1.366300|1.452922|2.124194|1.715935|3.094487|1.846098|2.877671|2.293705|3.815686|3.624677|2.801532|3.570878|4.017251|0.096112|3.671116|0.106289|2.843892|5.358656|5.001692|5.545916|0.139378|9.104562|17.716530|8.675774|5.623031|0.029273|0.032891|0.043723|0.041145|0.031631|0.038925|0.035377|0.038225|0.041877|0.042633|0.048278|0.051239|0.058710|0.072370|0.071559|0.096851|0.105745|0.073712|0.073678|0.217148|0.500000|
|1.165391|1.257851|1.344479|2.002018|0.042230|1.535160|1.400926|1.306798|1.195632|1.140153|2.386025|1.384931|1.456124|2.094048|1.697505|3.134759|1.777195|2.773525|2.132992|3.470054|3.354184|2.474269|2.958009|3.581673|0.090818|3.534097|0.097121|2.789928|5.896560|5.647399|4.903452|0.130412|5.625583|8.671113|17.711674|9.106138|0.030846|0.035276|0.045941|0.043226|0.032323|0.039355|0.035708|0.038057|0.042380|0.041432|0.046345|0.048478|0.058199|0.065648|0.062093|0.078255|0.083190|0.074172|0.074497|0.123532|0.213092|0.500000|
|1.338634|1.466873|1.583186|2.405931|0.051376|1.847991|1.643738|1.520343|1.367870|1.299451|2.688180|1.604002|1.672345|2.399777|1.986167|3.767458|2.051917|3.280494|2.464636|3.872530|3.952337|2.782303|3.194996|4.199485|0.110836|4.537581|0.115585|3.562866|9.178906|8.578012|5.447898|0.143273|4.803773|5.517110|8.995149|17.742274|0.035206|0.041327|0.055735|0.052497|0.036666|0.045857|0.040847|0.043025|0.049039|0.046684|0.053126|0.054685|0.071146|0.074865|0.067667|0.081317|0.086195|0.095872|0.097808|0.105006|0.123276|0.215051|0.500000|
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