Version2.1
2020-12-17T03:39:55Z
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 C[C@@H](C(=O)NCCC1=c2cc(ccc2=[NH+]C1)OC)N3c4ccccc4N[C@H](C3=O)C(F)(F)F C64538275
RHF
6-31G(d)
(6D,7F)
C[C@@H](C(=O)NCCC1=c2cc(ccc2=[NH+]C1)OC)N3c4ccccc4N[C@H](C3=O)C(F)(F)F
C01[X(C23H24F3N4O3)]
165
C1
543
COc1ccc2=[NH+]CC(=c2c1)CCNC(=O)[C@@H](N1C(=O)[C@@H](Nc2c1cccc2)C(F)(F)F)C
COc1ccc2=[NH+]CC(=c2c1)CCNC(=O)[C@@H](N1C(=O)[C@@H](Nc2c1cccc2)C(F)(F)F)C
COC1=CC2=C(CCNC(=O)[C@H](C)N3C(=O)[C@@H](Nc4ccccc34)C(F)(F)F)C[NH+]=C2C=C1
InChIKey=OQODIVFBFUXRJW-RNODOKPDSA-O
InChI=1S/C23H23F3N4O3/c1-13(30-19-6-4-3-5-18(19)29-20(22(30)32)23(24,25)26)21(31)27-10-9-14-12-28-17-8-7-15(33-2)11-16(14)17/h3-8,11,13,20,29H,9-10,12H2,1-2H3,(H,27,31)/p+1/t13-,20+/m0/s1
InChI=1/C23H23F3N4O3/c1-13(30-19-6-4-3-5-18(19)29-20(22(30)32)23(24,25)26)21(31)27-10-9-14-12-28-17-8-7-15(33-2)11-16(14)17/h3-8,11,13,20,29H,9-10,12H2,1-2H3,(H,27,31)/p+1/t13-,20+/m0/s1/fC23H24F3N4O3/h27-28H/q+1
C[C@@H](C(=O)NCCC1=c2cc(ccc2=[NH+]C1)OC)N3c4ccccc4N[C@H](C3=O)C(F)(F)F
C01[X(C23H24F3N4O3)]
165
C01
543
COc1ccc2=[NH+]CC(=c2c1)CCNC(=O)[C@@H](N1C(=O)[C@@H](Nc2c1cccc2)C(F)(F)F)C
CO[C]1[CH]=[CH][C]2[C]([CH]=1)=C(CC[NH][C](=O)[C@@H](N1C(=O)[C@@H](N[C]3[C]1[CH][CH][CH][CH]3)C(F)(F)F)C)C[NH]2
COC1=CC2=C(CCNC(=O)[C@H](C)N3[C]4[CH][CH][CH][CH][C]4N[C@H](C3=O)C(F)(F)F)CN[C]2C=C1
InChIKey=BPQBYIFWDWLDSF-RNODOKPDSA-N
InChI=1S/C23H24F3N4O3/c1-13(30-19-6-4-3-5-18(19)29-20(22(30)32)23(24,25)26)21(31)27-10-9-14-12-28-17-8-7-15(33-2)11-16(14)17/h3-8,11,13,20,28-29H,9-10,12H2,1-2H3,(H,27,31)/t13-,20+/m0/s1
InChI=1/C23H24F3N4O3/c1-13(30-19-6-4-3-5-18(19)29-20(22(30)32)23(24,25)26)21(31)27-10-9-14-12-28-17-8-7-15(33-2)11-16(14)17/h3-8,11,13,20,28-29H,9-10,12H2,1-2H3,(H,27,31)/t13-,20+/m0/s1/f/h27H
3474.9432624951
-1625.4858836
1-A
18600.6967
120
423
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|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|
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7.16905
16.5583 -3.5435 -0.5680
16.9427
|XX|YY|ZZ|XY|XZ|YZ|
-34.1443 -152.0630 -184.6397 -36.9902 -17.2398 -1.8845
|XX|YY|ZZ|XY|XZ|YZ|
89.4713 -28.4473 -61.0240 -36.9902 -17.2398 -1.8845
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
521.0861 -25.0650 -6.8331 114.9460 -152.6919 -143.2886 12.9355 -18.4108 -30.8498 33.2129
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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|
10.1302 17.5567 23.3789 38.8249 42.8238 50.5659 66.2924 69.1483 81.8670 102.9018 105.9285 131.0913 133.1578 153.2701 159.2821 184.1922 196.0171 208.5384 212.6779 238.5645 251.5484 264.9933 274.4349 280.3843 296.5461 314.7044 319.8689 343.8640 372.4935 379.6792 380.6678 408.8107 411.7290 433.2461 456.2950 480.0009 490.3529 518.8978 526.7535 537.1981 555.6675 558.6163 574.9369 577.2206 581.0353 611.7315 618.0320 626.9777 635.4387 662.0849 692.6307 704.0786 720.1083 731.0600 767.8411 775.8181 794.0527 802.2634 810.6668 827.1682 835.9580 857.3999 860.9210 877.3236 886.2331 916.3995 929.1139 957.5776 972.3748 978.0043 1002.7651 1008.3911 1017.3065 1052.9348 1060.8263 1072.2852 1076.9823 1101.3314 1113.5459 1119.0387 1123.8486 1138.1182 1145.3944 1152.1510 1182.5969 1192.7031 1216.1372 1233.9011 1235.2700 1248.8143 1254.4445 1266.6651 1275.2670 1291.1769 1301.8261 1317.5103 1325.7641 1332.5335 1335.7248 1371.6785 1374.4865 1393.5534 1403.4443 1407.6812 1419.5866 1424.6646 1427.9972 1433.3913 1447.6114 1464.7938 1471.2817 1479.3207 1483.4572 1515.7491 1520.1426 1541.0159 1552.9535 1565.6836 1568.3406 1588.4997 1590.8064 1593.6094 1606.8656 1629.9899 1635.7293 1636.5323 1645.3139 1647.4958 1649.0327 1652.3367 1672.1822 1679.1980 1686.0504 1739.0510 1747.5517 1788.9059 1802.8774 1814.0255 1852.6305 1902.6977 1926.8278 3228.3402 3229.0874 3230.4099 3244.1027 3259.0891 3274.4976 3291.1574 3296.0013 3298.3964 3304.3458 3316.2386 3347.0038 3362.2558 3362.3181 3364.6966 3379.0251 3394.1780 3399.7992 3404.3310 3414.2607 3416.5573 3814.8083 3835.5395 3873.3753
6.3236 6.2082 6.5035 6.3330 6.4065 7.7315 7.2660 5.8172 3.8989 4.9273 5.3737 5.1227 5.2199 3.3845 6.8922 3.1848 2.5624 3.0940 4.6292 3.2412 1.2865 1.4764 3.5780 3.8205 2.3777 3.4293 8.6075 5.3064 4.6701 4.2328 6.2311 5.8443 4.8727 5.4094 3.7438 6.0484 5.7538 3.9025 4.1795 1.1439 5.4191 5.2104 3.2372 3.5806 5.2849 6.1703 4.3939 4.9288 5.2138 3.5527 2.4756 1.5373 2.0512 6.0428 3.7159 5.8716 4.8454 4.3603 4.7156 1.4594 3.5960 1.4096 6.4031 5.1002 5.0654 3.1165 1.6184 3.6890 3.1834 1.5217 3.3210 1.8263 1.8281 4.5777 2.0652 2.1562 1.4998 3.5321 1.3148 3.1628 2.1252 1.3398 3.8402 2.2319 2.3129 3.6569 2.7069 2.4024 2.3164 1.7771 1.4702 2.2008 2.2822 1.2701 1.1078 3.1121 1.5608 1.5246 1.5675 2.4802 1.7481 5.2136 2.2511 3.1676 1.7733 2.0194 4.6499 1.6145 1.8795 1.3155 1.5905 1.4699 1.7014 2.1990 2.9210 1.7859 1.3268 1.2702 2.8814 1.9034 1.7490 1.3489 1.7707 1.2414 1.0984 1.1658 1.1506 1.0543 1.0526 1.0572 2.6112 2.1440 2.4045 1.9340 5.3694 5.8538 6.1933 5.2294 5.8884 8.8307 8.7110 1.0418 1.0598 1.0329 1.0636 1.0619 1.1055 1.1023 1.1029 1.0877 1.1088 1.1087 1.0930 1.0944 1.1043 1.0899 1.0906 1.0948 1.0907 1.0972 1.0989 1.0955 1.0819 1.0771 1.0818
0.0004 0.0011 0.0021 0.0056 0.0069 0.0116 0.0188 0.0164 0.0154 0.0307 0.0355 0.0519 0.0545 0.0468 0.1030 0.0637 0.0580 0.0793 0.1234 0.1087 0.0480 0.0611 0.1588 0.1770 0.1232 0.2001 0.5189 0.3697 0.3818 0.3595 0.5320 0.5755 0.4867 0.5982 0.4593 0.8211 0.8151 0.6191 0.6833 0.1945 0.9859 0.9580 0.6305 0.7029 1.0512 1.3604 0.9888 1.1415 1.2404 0.9176 0.6997 0.4490 0.6267 1.9028 1.2908 2.0822 1.8000 1.6535 1.8259 0.5883 1.4806 0.6105 2.7962 2.3129 2.3440 1.5420 0.8231 1.9930 1.7734 0.8576 1.9675 1.0941 1.1147 2.9902 1.3693 1.4607 1.0250 2.5241 0.9606 2.3335 1.5815 1.0225 2.9684 1.7456 1.9058 3.0649 2.3588 2.1550 2.0825 1.6329 1.3631 2.0804 2.1868 1.2475 1.1061 3.1829 1.6163 1.5950 1.6477 2.7494 1.9458 5.9653 2.6124 3.6982 2.1055 2.4149 5.5866 1.9544 2.3206 1.6630 2.0285 1.8953 2.2060 2.9767 3.9769 2.4988 1.8853 1.8345 4.1758 2.8298 2.6078 2.0183 2.6938 1.9432 1.7315 1.8395 1.8351 1.6860 1.6864 1.7005 4.3019 3.5619 4.0274 3.4462 9.6613 11.0372 11.8605 10.1388 11.9076 18.8357 19.0547 6.3970 6.5108 6.3506 6.5952 6.6453 6.9837 7.0350 7.0594 6.9718 7.1333 7.1840 7.2144 7.2891 7.3558 7.2701 7.3365 7.4312 7.4275 7.4921 7.5473 7.5342 9.2761 9.3363 9.5629
0.2594 1.9297 0.7249 2.2348 0.3263 0.5435 0.7332 1.4266 3.4635 1.2171 12.8278 3.5947 6.7440 0.3227 6.2193 1.5437 0.5787 4.0339 3.4636 11.3136 1.0781 0.5002 4.1727 1.8764 5.0046 7.2285 2.0760 2.1254 12.3044 0.2864 6.8348 13.9048 8.8898 2.7300 8.5707 18.9230 7.0759 5.0899 15.6001 93.3891 7.4627 13.4705 2.8427 5.0147 45.0813 21.5297 4.7153 25.4549 21.4222 26.1601 52.5363 64.5861 123.2506 2.9639 8.2073 13.4962 19.5936 7.9102 2.2611 5.9200 33.2138 79.7774 11.7375 1.1109 24.1588 17.4471 71.4147 7.3568 8.9464 4.6048 8.2537 39.7534 8.2986 0.9669 1.1676 1.6232 5.0190 21.0551 0.1647 41.2849 13.0554 0.4176 26.0549 5.3822 80.4245 3.1660 16.0417 26.2431 5.4603 28.5584 43.2415 85.1399 9.8831 4.1506 0.4048 213.7126 3.1301 35.2443 9.2973 35.0331 26.5673 153.8618 73.6382 213.8589 94.3751 15.9745 124.1123 40.1453 69.0941 41.6034 15.9351 58.0359 111.7725 198.7990 70.9714 80.6904 72.9296 17.5251 185.7107 95.5431 58.0250 62.6937 38.1082 40.0304 1.4843 4.4445 33.3219 13.8846 20.5192 6.7907 372.4953 22.2814 113.2335 309.9193 12.6238 369.6811 3.7757 19.6366 15.8262 235.4224 521.1150 19.6647 2.4063 20.8346 11.5035 22.7656 0.5302 21.5077 0.2244 4.5389 30.1187 18.3712 0.2007 10.3275 16.3964 6.0341 6.3432 15.9951 0.0216 7.5592 0.1139 39.7282 290.8440 38.6286 229.4375
2.0741 1.8625 0.9642 0.9906 1.7642 1.1249 1.9787 1.1427 0.9300 1.4780 1.4665 2.9208 2.3232 0.5023 1.2076 1.5379 1.9512 0.2670 2.0327 0.7604 0.4438 0.1669 0.3765 0.6434 0.5406 0.8820 1.2255 1.0880 0.4538 3.3304 1.4789 1.2232 5.5515 1.2605 2.5482 7.7868 1.8313 2.1892 1.3187 0.5224 3.5516 1.1938 2.7661 1.4101 2.5704 2.0480 1.1170 6.9336 1.1583 3.0682 0.9753 0.8684 2.7923 3.4846 4.0875 7.7038 8.8124 0.9478 2.8675 4.7953 0.8817 0.8604 1.1548 4.6193 5.5065 1.9764 4.3933 7.7748 6.4714 1.1791 5.3535 12.0905 10.9890 1.8140 4.7310 3.1614 2.6095 35.3378 0.5404 5.3596 3.3847 1.5000 8.7852 22.5200 14.0502 3.4584 8.8355 3.3947 1.3716 4.5260 7.4454 1.3525 5.1919 3.7636 5.0198 3.0879 7.0993 0.3793 14.7724 3.3865 6.6070 2.3049 24.1293 20.9000 83.4115 14.4380 3.2941 21.3347 18.8650 22.1443 20.7179 12.8051 4.3434 3.0322 87.7805 3.7300 54.4530 4.7889 16.9580 17.5405 26.9951 146.3082 5.5332 68.6780 28.0109 24.7782 15.9909 16.0929 5.7893 12.1944 306.4853 4.8997 4.8384 2.9799 34.0326 11.7557 20.3342 31.8267 179.7010 7.9758 5.2160 112.6574 197.4858 81.2338 135.9122 43.4456 118.4380 81.0888 45.3142 96.9505 27.8506 23.3936 44.1205 12.8048 119.1941 59.8521 93.7162 85.1311 70.8251 195.6670 211.3612 54.8136 83.0646 83.5095 121.2431
0.7471 0.7347 0.7498 0.7497 0.7498 0.7497 0.7242 0.7314 0.7470 0.6534 0.7448 0.7385 0.7445 0.7268 0.7011 0.7497 0.7459 0.0981 0.7487 0.7357 0.5124 0.7488 0.6556 0.5597 0.0650 0.7356 0.4924 0.2822 0.2454 0.7461 0.7206 0.4643 0.1925 0.3277 0.3443 0.1176 0.3053 0.2801 0.4175 0.6412 0.2047 0.7080 0.7117 0.6189 0.7399 0.4826 0.4398 0.4263 0.7326 0.6956 0.3535 0.6649 0.6432 0.1540 0.0957 0.3203 0.2574 0.2890 0.7343 0.4223 0.5728 0.3313 0.6618 0.2891 0.5943 0.5188 0.7312 0.0505 0.3879 0.6846 0.7435 0.2103 0.2258 0.6413 0.2012 0.7456 0.6655 0.2980 0.3477 0.7462 0.7047 0.7454 0.5718 0.0927 0.4375 0.3115 0.7452 0.1740 0.4758 0.4729 0.3590 0.5426 0.2447 0.7400 0.7478 0.7467 0.1323 0.7464 0.7289 0.7497 0.7499 0.6762 0.2188 0.2731 0.1823 0.2182 0.5709 0.4565 0.2105 0.2562 0.4005 0.3387 0.6100 0.7466 0.4937 0.6051 0.4736 0.5144 0.3372 0.5328 0.6512 0.3053 0.3216 0.2607 0.6610 0.1910 0.2162 0.7254 0.2430 0.7004 0.1939 0.1972 0.1578 0.7449 0.5539 0.3961 0.6346 0.6821 0.3120 0.1042 0.5142 0.0633 0.1982 0.0425 0.1344 0.1709 0.7350 0.7161 0.7054 0.2692 0.7360 0.7381 0.4792 0.1490 0.5184 0.5016 0.6416 0.3784 0.7476 0.1036 0.2012 0.2810 0.2478 0.2612 0.3181
0.8552 0.8471 0.8570 0.8570 0.8570 0.8569 0.8400 0.8449 0.8552 0.7904 0.8538 0.8496 0.8535 0.8418 0.8243 0.8570 0.8545 0.1787 0.8563 0.8477 0.6776 0.8564 0.7919 0.7177 0.1221 0.8477 0.6598 0.4402 0.3942 0.8546 0.8376 0.6342 0.3229 0.4936 0.5123 0.2104 0.4678 0.4376 0.5891 0.7814 0.3398 0.8290 0.8316 0.7646 0.8505 0.6510 0.6109 0.5978 0.8457 0.8205 0.5223 0.7987 0.7828 0.2668 0.1747 0.4852 0.4095 0.4484 0.8468 0.5938 0.7283 0.4978 0.7965 0.4485 0.7455 0.6832 0.8447 0.0962 0.5590 0.8128 0.8529 0.3476 0.3684 0.7814 0.3350 0.8543 0.7991 0.4592 0.5160 0.8547 0.8268 0.8541 0.7276 0.1696 0.6087 0.4750 0.8540 0.2964 0.6448 0.6421 0.5283 0.7035 0.3932 0.8506 0.8557 0.8550 0.2336 0.8548 0.8432 0.8570 0.8571 0.8068 0.3590 0.4290 0.3084 0.3582 0.7268 0.6269 0.3477 0.4079 0.5720 0.5060 0.7577 0.8549 0.6610 0.7540 0.6427 0.6793 0.5043 0.6952 0.7887 0.4678 0.4866 0.4136 0.7959 0.3207 0.3555 0.8408 0.3911 0.8238 0.3248 0.3295 0.2726 0.8538 0.7129 0.5675 0.7765 0.8110 0.4756 0.1887 0.6792 0.1191 0.3308 0.0816 0.2369 0.2920 0.8473 0.8346 0.8273 0.4242 0.8479 0.8493 0.6479 0.2593 0.6829 0.6681 0.7817 0.5490 0.8556 0.1877 0.3350 0.4388 0.3972 0.4142 0.4827
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 1 6 8 7 6 6 6 6 6 6 6 6 6 7 1 6 8 6 7 6 6 6 6 6 6 7 6 1 6 8 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
12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 12.00000 15.99491 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
8103.2758 28769.6070 32592.2864
0.99991 -0.01168 -0.00690 0.01153 0.99970 -0.02158 0.00715 0.02150 0.99974
1
0.01069 0.00301 0.00266
0.22272 0.06273 0.05537
14.58 25.26 33.64 55.86 61.61 72.75 95.38 99.49 117.79 148.05 152.41 188.61 191.58 220.52 229.17 265.01 282.02 300.04 306.00 343.24 361.92 381.27 394.85 403.41 426.66 452.79 460.22 494.74 535.94 546.27 547.70 588.19 592.39 623.34 656.51 690.61 705.51 746.58 757.88 772.91 799.48 803.72 827.21 830.49 835.98 880.15 889.21 902.08 914.25 952.59 996.54 1013.01 1036.08 1051.83 1104.75 1116.23 1142.46 1154.28 1166.37 1190.11 1202.76 1233.61 1238.67 1262.27 1275.09 1318.49 1336.79 1377.74 1399.03 1407.13 1442.76 1450.85 1463.68 1514.94 1526.29 1542.78 1549.54 1584.57 1602.14 1610.05 1616.97 1637.50 1647.97 1657.69 1701.49 1716.03 1749.75 1775.31 1777.28 1796.77 1804.87 1822.45 1834.82 1857.72 1873.04 1895.60 1907.48 1917.22 1921.81 1973.54 1977.58 2005.01 2019.24 2025.34 2042.47 2049.77 2054.57 2062.33 2082.79 2107.51 2116.85 2128.41 2134.36 2180.82 2187.15 2217.18 2234.35 2252.67 2256.49 2285.50 2288.82 2292.85 2311.92 2345.19 2353.45 2354.61 2367.24 2370.38 2372.59 2377.34 2405.90 2415.99 2425.85 2502.11 2514.34 2573.84 2593.94 2609.98 2665.52 2737.56 2772.28 4644.86 4645.94 4647.84 4667.54 4689.10 4711.27 4735.24 4742.21 4745.66 4754.22 4771.33 4815.59 4837.54 4837.63 4841.05 4861.66 4883.47 4891.55 4898.07 4912.36 4915.66 5488.66 5518.49 5572.92
0.489709
0.517427
0.518372
0.428062
-1624.996174
-1624.968456
-1624.967512
-1625.057822
3.029012D-04
MUNgauss
RevisionA2.0
retrievium
17-Dec-2020
DUDE C[C@@H](C(=O)NCCC1=c2cc(ccc2=[NH+]C1)OC)N3c4ccccc4N[C@H](C3=O)C(F)(F)F C64538275
RHF
6-31G(d)
(6D,10F)
C1
461.180051
|X|Y|Z|
57.923695 36.073307 118.085027
62.720910
24
|36.858105|
|12.415637|36.858105|
|9.039115|17.720358|0.500000|
|7.494444|12.434294|0.254859|36.858105|
|5.658811|8.002310|0.219969|15.741108|73.516695|
|6.076426|7.730950|0.160797|14.178605|15.144493|53.358707|
|4.257602|5.001394|0.117874|7.882574|12.411059|18.015857|36.858105|
|3.933311|4.190654|0.103061|6.018896|10.630250|10.485104|12.298218|36.858105|
|3.043566|3.264357|0.084003|4.371030|8.318394|6.878069|7.532526|12.724911|36.858105|
|2.778201|3.046191|0.081225|4.013332|8.200407|5.805191|5.790163|7.457715|14.067266|36.858105|
|2.893008|3.270884|0.090351|4.331644|9.716872|5.732567|5.219634|5.912245|7.458278|13.188198|36.858105|
|2.457034|2.753250|0.077642|3.427112|7.458132|4.480572|3.872256|4.191809|5.155570|7.988022|14.177502|36.858105|
|2.112683|2.315930|0.064526|2.801611|5.771328|3.792889|3.302839|3.616663|4.666842|6.918471|7.826655|13.065561|36.858105|
|2.054812|2.220023|0.060716|2.688797|5.361709|3.772679|3.379228|3.814608|5.298965|7.671668|6.571446|7.678996|14.118503|36.858105|
|2.305858|2.482304|0.066575|3.093785|6.094444|4.491560|4.252600|5.121371|8.448935|13.228019|7.597834|6.798084|8.087438|13.414469|36.858105|
|2.225422|2.349918|0.062040|2.884833|5.452301|4.337700|4.127572|5.074060|8.271943|8.428436|5.272558|4.647901|5.263432|7.707482|14.494259|53.358707|
|2.002261|2.097536|0.055578|2.512649|4.699902|3.753387|3.446213|4.065741|5.823105|5.912684|4.219548|3.942305|4.643914|6.802016|9.267806|26.017903|0.500000|
|2.548544|2.663238|0.068688|3.336598|6.115007|5.268433|5.276139|7.201457|12.711974|8.207137|5.079480|4.106545|4.161181|5.197073|8.385347|17.917004|0.243723|36.858105|
|2.353332|2.654770|0.076951|3.187221|6.993440|4.017736|3.286082|3.417017|3.873614|5.202791|7.954867|14.318308|8.223255|5.302147|4.626673|4.782376|0.086406|3.201143|73.516695|
|2.631228|3.033333|0.090856|3.605962|8.275851|4.308748|3.358886|3.391096|3.574113|4.457724|6.720014|8.052401|5.226977|3.944287|3.747702|4.097860|0.074140|2.892860|23.974668|36.858105|
|7.540923|12.929666|0.259249|7.574923|9.833975|8.560367|4.362903|3.502129|2.842030|2.662678|2.813354|2.433293|2.093875|2.019911|2.234947|2.911852|0.053711|2.401301|4.198861|2.654514|53.358707|
|5.157428|7.621469|0.213931|5.552434|8.398782|6.275819|3.586241|2.942607|2.508763|2.428474|2.623602|2.337250|2.013374|1.915291|2.072054|2.669811|0.049630|2.145049|4.137810|2.653603|18.108559|36.858105|
|4.410430|6.467776|0.211971|5.393549|9.138846|5.799969|3.498598|2.913156|2.548791|2.545480|2.849767|2.574254|2.177486|2.028767|2.162204|2.730431|0.050620|2.153940|4.671107|3.092891|10.506319|13.761088|36.858105|
|3.397901|4.427582|0.141369|3.900758|6.883137|4.461107|2.844218|2.437328|2.202648|2.233295|2.500612|2.334478|2.006707|1.859774|1.943817|2.453827|0.045986|1.901402|4.326023|2.851217|6.952669|7.931586|13.738747|36.858105|
|3.040104|3.740106|0.113527|3.243529|5.553424|3.883017|2.490265|2.150514|1.950390|1.955473|2.138965|2.008365|1.764752|1.656604|1.730481|2.214718|0.041872|1.717634|3.687679|2.364659|6.167626|6.869165|7.945648|13.784290|36.858105|
|3.246295|3.921857|0.113482|3.277698|5.373921|4.021346|2.525519|2.164025|1.934286|1.902885|2.039938|1.891186|1.675633|1.594862|1.685155|2.184615|0.041357|1.715096|3.410030|2.150685|7.020520|7.931908|6.884660|7.951771|13.758498|36.858105|
|4.091087|5.129765|0.141468|4.019301|6.255758|4.913181|2.947112|2.474390|2.154401|2.083414|2.214790|2.010562|1.770048|1.696467|1.820211|2.371300|0.044601|1.892145|3.569042|2.247284|10.719799|13.690022|7.936130|6.873062|7.937319|13.766861|36.858105|
|4.057422|4.651729|0.120171|3.666765|5.562908|4.732724|2.831495|2.396142|2.070703|1.966657|2.043659|1.847572|1.648709|1.602177|1.732136|2.291079|0.043291|1.846336|3.236722|2.000765|9.595772|7.998418|5.211288|4.570209|5.150915|7.798947|13.630378|53.358707|
|4.381750|4.976667|0.118659|4.064969|5.905454|5.593799|3.270474|2.695825|2.285224|2.124026|2.163953|1.926608|1.725224|1.696936|1.862406|2.490931|0.046919|2.041599|3.314469|2.021216|10.539724|6.808956|4.604733|3.848110|4.011101|5.247213|7.907094|18.081462|36.858105|
|4.132818|4.300034|0.103018|3.566085|5.239834|5.011192|2.987444|2.534554|2.152812|1.984879|1.998189|1.784139|1.613260|1.598480|1.756562|2.373104|0.044946|1.951734|3.058686|1.849225|8.034137|5.077325|3.718089|3.203881|3.355041|4.259059|5.767125|12.564960|17.620940|0.500000|
|6.368393|7.749903|0.161363|5.851325|7.745834|8.035155|4.208222|3.366533|2.727503|2.493985|2.543852|2.207226|1.943804|1.910500|2.130428|2.837266|0.052720|2.369076|3.754959|2.307497|19.160688|7.876535|5.218096|3.972841|3.799291|4.538441|6.742721|10.654269|12.484537|0.252936|36.858105|
|6.508415|6.806757|0.138825|5.811854|7.553628|9.093146|4.666791|3.754137|2.949184|2.612443|2.590305|2.218393|1.970343|1.966052|2.228988|3.018590|0.055975|2.580308|3.706995|2.240004|11.494527|5.389277|4.093089|3.237294|3.074937|3.527775|4.728551|7.383722|8.076487|0.212230|15.818062|73.516695|
|3.460164|4.001621|0.097592|3.638365|5.442177|5.249834|3.256913|2.627252|2.277703|2.121625|2.138970|1.916664|1.735371|1.717673|1.882545|2.530833|0.047880|2.063625|3.279854|1.970470|7.617567|5.357193|4.074920|3.556403|3.722510|4.655979|6.043225|10.424927|12.453284|0.251787|7.571627|10.992086|36.858105|
|3.381986|4.163221|0.103244|3.972887|6.034687|5.673553|3.585385|2.797630|2.450661|2.313866|2.360537|2.115306|1.900064|1.866687|2.039743|2.709397|0.050982|2.191569|3.627425|2.186943|7.864012|5.949394|4.750668|4.112216|4.171114|4.961267|6.209687|8.631349|8.037088|0.163427|6.690188|9.628725|14.399316|97.533100|
|3.289158|3.648882|0.087447|3.479450|5.185352|5.334631|3.397129|2.739468|2.367564|2.162255|2.128361|1.895330|1.735242|1.742876|1.931551|2.639788|0.050074|2.181020|3.196299|1.889858|6.374426|4.174435|3.360466|2.934774|2.987472|3.533979|4.358298|7.167746|8.094151|0.212924|6.475845|11.370661|14.469282|20.118833|97.533100|
|2.875355|3.226553|0.081870|2.938324|4.558677|4.148200|2.667959|2.225023|1.975092|1.862836|1.883156|1.716680|1.570233|1.552153|1.679549|2.259376|0.043150|1.815941|2.965306|1.775591|5.794643|4.390394|3.520146|3.273898|3.611435|4.607923|5.378830|9.368769|8.157980|0.199988|5.193605|7.888308|14.420803|20.072280|20.084961|97.533100|
|17.675238|8.668918|0.174365|6.685839|8.812984|8.766610|4.481976|4.155611|3.139717|2.778347|2.797155|2.362998|2.064468|2.042486|2.322452|3.110606|0.057207|2.670442|3.956772|2.429336|8.942407|4.478902|3.776558|2.991194|2.739088|2.969392|3.730960|5.295038|4.474516|0.121887|6.599006|14.105795|3.574841|7.658293|7.969745|6.604233|0.500000|
|17.560900|8.905576|0.222960|6.928676|10.437735|7.465152|4.118869|4.075211|3.167297|2.914866|3.067047|2.594252|2.212817|2.141223|2.401168|3.129786|0.057265|2.623185|4.420817|2.797119|7.566757|4.263683|3.939230|3.126241|2.762560|2.859919|3.440996|4.543950|3.517853|0.092941|4.725465|8.669701|2.915798|6.529327|6.307497|5.585596|0.300548|0.500000|
|17.582470|8.857189|0.216538|5.489509|7.969887|6.297348|3.463329|3.214761|2.595296|2.408173|2.516769|2.191655|1.905916|1.848867|2.043162|2.689223|0.049934|2.226434|3.788758|2.385814|9.514322|5.177433|4.307974|3.417642|3.145623|3.426558|4.325506|5.966556|4.493310|0.120305|6.047429|10.275933|3.408855|7.309372|7.135099|6.527633|0.301171|0.301743|0.500000|
|6.299216|7.375370|0.147583|9.417513|10.873706|25.960377|8.949941|6.064810|4.239902|3.573786|3.467172|2.815771|2.450597|2.462672|2.897361|3.904595|0.070308|3.479701|4.547887|2.723085|9.222216|4.683297|4.052229|3.152379|2.830185|3.025433|3.787737|5.203451|4.797963|0.120917|7.329698|17.156490|4.434293|10.307599|10.488713|7.632902|0.204502|0.146977|0.135674|0.500000|
|3.731267|4.239114|0.100082|5.829430|9.038228|12.626287|17.605091|8.758330|6.490333|4.948808|4.285186|3.367520|3.009202|3.161266|3.961564|5.514973|0.096065|5.271070|5.124134|2.889297|5.414970|3.309639|3.154920|2.623917|2.354419|2.421978|2.817324|3.773091|3.278466|0.084192|4.084345|8.283193|3.390655|8.338614|8.301607|6.230971|0.112438|0.098105|0.086948|0.229610|0.500000|
|3.806706|4.687426|0.116303|7.327385|13.305547|12.574007|17.625113|8.789280|7.232304|6.460976|6.254721|4.540878|3.744578|3.728848|4.606136|5.740883|0.097280|4.993346|6.781353|3.893363|5.688590|3.632437|3.712743|3.039133|2.609543|2.586659|2.961448|3.761675|3.108292|0.077573|3.872712|7.190275|3.151512|8.103304|7.199953|5.886962|0.106409|0.103178|0.088324|0.184304|0.302628|0.500000|
|4.415952|4.631709|0.116230|6.776812|12.870243|10.074191|8.872467|17.608807|9.065784|6.882878|6.271228|4.374990|3.617336|3.660076|4.674851|5.976278|0.099897|5.597952|6.470336|3.732646|4.953849|3.052669|3.064043|2.541941|2.215740|2.211851|2.528504|3.294885|2.671417|0.069627|3.371453|6.551103|2.535719|6.047544|5.818694|4.857325|0.125151|0.134034|0.098249|0.158159|0.174667|0.203421|0.500000|
|3.854283|3.865608|0.093752|5.095680|8.464744|9.078028|8.769258|17.575362|8.922316|5.605343|4.499716|3.443080|3.100571|3.333549|4.374011|6.343486|0.107786|6.925832|5.130359|2.860418|4.485665|2.737260|2.643626|2.232695|2.007014|2.048404|2.349897|3.169270|2.651898|0.070702|3.290318|6.762574|2.573884|6.008897|6.165545|4.919188|0.118440|0.110165|0.088169|0.164095|0.218712|0.173776|0.302471|0.500000|
|3.384852|3.944038|0.110176|5.491606|13.746445|6.792213|5.875607|6.333528|6.636111|8.740203|17.759832|8.945759|5.550854|4.797191|5.490413|5.840353|0.098111|4.450657|12.362280|7.295658|4.450053|3.022475|3.326885|2.842030|2.382377|2.264164|2.485281|3.083927|2.391807|0.060779|2.872334|5.149359|2.327300|5.800729|5.148121|4.562151|0.088993|0.100555|0.080431|0.109919|0.126182|0.198237|0.203966|0.130427|0.500000|
|1.924563|2.102480|0.059123|2.480408|5.064776|3.323478|2.811711|3.011863|3.694440|4.979388|5.662432|8.841173|17.730530|9.052419|5.691765|5.702543|0.108117|3.398995|13.857888|4.939891|2.614750|1.872259|2.035396|1.907070|1.685578|1.590910|1.662080|2.103148|1.602342|0.041685|1.783490|3.190284|1.613305|3.967872|3.612056|3.316098|0.052028|0.055880|0.048795|0.060462|0.072064|0.087665|0.084280|0.073363|0.123805|0.500000|
|1.849226|1.978635|0.054096|2.345338|4.588645|3.304694|2.904259|3.231776|4.293577|5.498962|4.796423|5.507318|8.975861|17.753381|8.729886|9.208776|0.191875|4.535444|7.630206|3.310578|2.480422|1.736458|1.828670|1.693881|1.525017|1.471976|1.556861|2.012807|1.563536|0.041137|1.739638|3.184353|1.589487|3.864668|3.641255|3.258892|0.051280|0.053302|0.046652|0.060994|0.077274|0.087360|0.085742|0.081092|0.104910|0.215470|0.500000|
|2.506202|2.541705|0.065538|3.104086|5.620367|4.847755|4.545419|6.407716|8.864738|6.224442|4.297198|3.568778|3.613344|4.392713|6.333441|12.357622|0.205660|17.549920|5.106481|2.635116|3.100008|2.023223|2.014861|1.782865|1.621307|1.627001|1.796346|2.406460|1.952317|0.052417|2.261873|4.419458|1.950881|4.587921|4.651220|3.880988|0.073623|0.072382|0.061031|0.090851|0.125634|0.115377|0.147136|0.192658|0.108084|0.084288|0.110423|0.500000|
|2.488422|2.615001|0.066680|3.242310|5.763703|5.290667|5.356078|6.416452|8.850322|6.215487|4.291555|3.563131|3.606163|4.383324|6.321070|12.349765|0.205008|17.543703|5.100359|2.632016|3.287999|2.154279|2.138131|1.889893|1.721715|1.732715|1.916486|2.566930|2.110542|0.056160|2.429888|4.744498|2.169019|5.182820|5.241993|4.285084|0.073292|0.069711|0.060683|0.099613|0.163438|0.138596|0.134724|0.180255|0.108107|0.084129|0.110197|0.300461|0.500000|
|2.861550|3.239896|0.097986|3.848400|9.049479|4.497838|3.439966|3.597200|3.696455|4.504919|6.710468|7.093917|4.739775|3.744045|3.684681|4.085352|0.073522|2.945569|16.433679|17.589542|3.733492|2.691435|3.098100|2.803324|2.330152|2.140951|2.262462|2.758043|2.049013|0.052348|2.369921|4.117113|1.965479|4.844001|4.249773|3.968142|0.072690|0.086710|0.071556|0.078547|0.080918|0.107364|0.114767|0.084347|0.217887|0.121462|0.087428|0.075875|0.073456|0.500000|
|2.384123|2.720192|0.082329|3.100843|6.830712|3.721662|2.846080|2.848194|2.977672|3.590651|4.910033|5.912110|4.421692|3.408415|3.168467|3.557800|0.065711|2.498424|16.953427|17.680341|3.305738|2.478596|2.910104|2.773350|2.315224|2.079752|2.134238|2.577703|1.888070|0.048102|2.118514|3.627166|1.841563|4.583082|3.950936|3.779744|0.061024|0.070040|0.061168|0.066756|0.069552|0.089904|0.086046|0.068466|0.143610|0.123871|0.082343|0.063982|0.063928|0.299282|0.500000|
|2.843617|3.410644|0.102424|4.145334|9.772724|4.866075|3.770428|3.610894|3.706378|4.518545|6.744664|7.102166|4.735466|3.744118|3.689762|4.090935|0.073564|2.950694|16.424881|17.592579|4.091978|3.038070|3.632452|3.300917|2.671257|2.408076|2.525935|3.015492|2.240107|0.056199|2.573191|4.387975|2.194784|5.578160|4.697048|4.413188|0.072559|0.082463|0.071181|0.084296|0.089108|0.126076|0.108985|0.083421|0.220972|0.121184|0.087389|0.073662|0.075888|0.298786|0.299148|0.500000|
|4.639796|7.139843|0.250664|6.580488|12.120605|6.533671|3.958840|3.295515|2.872851|2.908984|3.355583|2.988243|2.458744|2.261522|2.416713|3.004258|0.055137|2.367655|5.444727|3.717234|9.563176|8.905435|17.748490|8.947221|5.660825|4.960958|5.640968|5.739011|3.989332|0.092289|4.785095|7.068760|3.606239|9.442109|7.010061|6.947661|0.108769|0.119530|0.119788|0.119995|0.095587|0.119746|0.098180|0.081001|0.112498|0.063309|0.055924|0.061114|0.064513|0.104021|0.095097|0.125003|0.500000|
|3.038324|3.854246|0.124288|3.572639|6.606992|4.095021|2.693431|2.349282|2.165158|2.237555|2.549869|2.428081|2.077724|1.899368|1.957536|2.445123|0.045883|1.869084|4.603615|3.085865|5.641825|5.650965|8.935705|17.735910|8.912220|5.649108|4.953582|4.946343|3.181817|0.075655|3.321892|5.003590|3.011453|7.803448|5.775173|6.306917|0.074644|0.080005|0.083956|0.078985|0.068679|0.081219|0.068361|0.059349|0.080176|0.055336|0.048043|0.048567|0.051262|0.083015|0.085147|0.099666|0.216675|0.500000|
|2.609377|3.102291|0.093686|2.765023|4.814464|3.363368|2.207467|1.935731|1.782075|1.799252|1.966075|1.873661|1.662495|1.558207|1.611801|2.063253|0.039239|1.585422|3.468395|2.209626|4.912607|4.951212|5.646230|8.915182|17.731947|8.938438|5.652450|5.674540|3.347898|0.080348|3.142811|4.672291|3.193639|7.940391|5.915572|7.199302|0.066038|0.067016|0.075045|0.067967|0.058359|0.064402|0.055269|0.050354|0.060088|0.044495|0.040091|0.041645|0.044122|0.060089|0.060982|0.068560|0.124367|0.214239|0.500000|
|2.849375|3.290910|0.093663|2.804319|4.612254|3.528178|2.252877|1.954334|1.761284|1.728769|1.834839|1.712919|1.536219|1.470368|1.548811|2.021447|0.038511|1.582664|3.083379|1.921012|5.702737|5.646836|4.957625|5.648537|8.901831|17.710405|8.946264|9.671623|4.806470|0.113779|3.942094|5.635101|4.397474|10.036723|7.596094|10.596807|0.073834|0.070293|0.084226|0.074464|0.060812|0.063656|0.055156|0.051906|0.055891|0.040692|0.037954|0.041887|0.044574|0.053076|0.051886|0.059040|0.107655|0.124072|0.215157|0.500000|
|3.377982|3.742132|0.098622|3.082001|4.794327|4.038910|2.495505|2.142559|1.881071|1.794132|1.856948|1.697014|1.529337|1.489280|1.599746|2.123393|0.040388|1.699175|2.982229|1.830242|7.013585|5.850389|4.308204|4.052839|4.813752|7.374819|9.385130|25.998506|9.280955|0.221149|5.717088|7.830586|6.914486|12.590684|11.002606|16.867409|0.091156|0.079518|0.101444|0.089919|0.068630|0.067976|0.059826|0.058143|0.056548|0.040042|0.038426|0.045305|0.048339|0.051252|0.048504|0.055905|0.098740|0.091839|0.113567|0.220494|0.500000|
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