Version2.4
2021-06-01T16:26:21Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
01-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc(c(c1)C2(CCCC2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCC[C@@H](C4)C(=O)[O-])F C13397329
RHF
6-31G(d)
(6D,7F)
c1ccc(c(c1)C2(CCCC2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCC[C@@H](C4)C(=O)[O-])F
C01[X(C24H26F1N2O5S1)]
171
C1
551
[O-]C(=O)[C@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)NC(=O)C1(CCCC1)c1ccccc1F
[O-]C(=O)[C@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)NC(=O)C1(CCCC1)c1ccccc1F
[O-]C(=O)[C@H]1CCCN(C1)[S](=O)(=O)c2ccc(NC(=O)C3(CCCC3)c4ccccc4F)cc2
InChIKey=DDEGMFJBHSETKX-KRWDZBQOSA-M
InChI=1S/C24H27FN2O5S/c25-21-8-2-1-7-20(21)24(13-3-4-14-24)23(30)26-18-9-11-19(12-10-18)33(31,32)27-15-5-6-17(16-27)22(28)29/h1-2,7-12,17H,3-6,13-16H2,(H,26,30)(H,28,29)/p-1/t17-/m0/s1
InChI=1/C24H27FN2O5S/c25-21-8-2-1-7-20(21)24(13-3-4-14-24)23(30)26-18-9-11-19(12-10-18)33(31,32)27-15-5-6-17(16-27)22(28)29/h1-2,7-12,17H,3-6,13-16H2,(H,26,30)(H,28,29)/p-1/t17-/m0/s1/fC24H26FN2O5S/h26H/q-1
c1ccc(c(c1)C2(CCCC2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCC[C@@H](C4)C(=O)[O-])F
C01[X(C24H26F1N2O5S1)]
171
C01
551
[O-]C(=O)[C@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)NC(=O)C1(CCCC1)c1ccccc1F
O=C(C1(CCCC1)[C]1[CH][CH][CH][CH][C]1F)N[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)N1CCC[C@@H](C1)[C]([O])[O]
[O][C]([O])[C@H]1CCCN(C1)[S]([O])(=O)[C]2[CH][CH][C]([CH][CH]2)NC(=O)C3(CCCC3)[C]4[CH][CH][CH][CH][C]4F
InChIKey=DRWRSTQNNVDBAP-KRWDZBQOSA-N
InChI=1S/C24H26FN2O5S/c25-21-8-2-1-7-20(21)24(13-3-4-14-24)23(30)26-18-9-11-19(12-10-18)33(31,32)27-15-5-6-17(16-27)22(28)29/h1-2,7-12,17H,3-6,13-16H2,(H,26,30)/t17-/m0/s1
InChI=1/C24H26FN2O5S/c25-21-8-2-1-7-20(21)24(13-3-4-14-24)23(30)26-18-9-11-19(12-10-18)33(31,32)27-15-5-6-17(16-27)22(28)29/h1-2,7-12,17H,3-6,13-16H2,(H,26,30)/t17-/m0/s1/f/h26H
3588.3918741348
-1904.1302932
1-A
21750.8560
125
426
551
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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10.09208
24.8993 -7.0643 -3.1159
26.0689
|XX|YY|ZZ|XY|XZ|YZ|
-337.3762 -271.1133 -212.8024 58.9967 29.2488 -7.0263
|XX|YY|ZZ|XY|XZ|YZ|
-63.6123 2.6507 60.9616 58.9967 29.2488 -7.0263
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
620.5853 -111.9823 2.9064 412.5934 -292.2310 -71.3465 24.5155 -6.1736 -42.7496 12.0919
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-25826.7421 -6140.5050 -1522.1304 1817.5310 372.2139 1235.2409 -61.7813 99.0622 28.0449 -6384.1136 -4139.1175 -1248.4091 -53.7840 211.1772 30.3497
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473.15465
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|
8.0942 11.7939 27.1584 31.6455 36.4910 45.2885 55.4390 71.9687 76.2897 96.9662 106.3813 120.8367 127.6048 138.7148 149.1526 161.0304 181.4157 195.8526 228.5109 240.7003 267.5427 277.9610 280.9255 299.7093 318.3111 330.9191 351.8673 356.9000 358.1435 378.8860 396.6246 415.7738 433.6044 449.7592 458.7755 461.2501 517.2055 518.4625 526.7103 545.2773 565.4945 582.5672 587.0276 613.5629 618.6879 636.6877 642.8773 648.0886 683.6386 694.8979 704.7429 721.3258 759.0214 799.0595 805.2782 810.9782 824.4492 846.4240 860.4135 861.9832 881.4911 902.9428 906.9660 917.1505 932.5990 941.3660 945.2747 958.8852 962.6882 965.0864 977.1484 1008.2845 1013.9330 1033.1367 1041.8897 1049.9899 1058.9510 1078.4829 1095.1944 1097.1422 1113.2677 1118.9684 1119.2845 1123.8629 1138.9800 1147.4162 1157.1484 1164.3862 1203.2781 1206.4598 1212.6590 1222.5778 1223.8881 1229.5908 1242.5065 1258.7628 1285.2422 1287.8559 1290.6741 1298.9600 1311.3694 1319.9599 1323.2783 1342.6729 1354.7264 1360.2610 1370.9503 1382.2098 1390.8058 1395.5949 1416.7806 1420.8299 1440.7438 1443.7199 1448.9831 1454.5517 1457.9322 1463.2191 1474.6359 1489.8322 1508.9662 1513.8262 1524.4242 1529.2092 1540.4592 1554.7843 1555.7749 1616.7281 1628.0209 1630.5723 1638.1338 1644.6831 1646.0454 1652.8188 1664.6422 1671.2167 1676.4120 1678.9991 1710.2347 1779.2087 1794.0084 1806.5091 1817.2720 1899.6092 1959.1785 3147.7492 3168.3325 3182.4090 3186.0436 3219.4565 3219.8650 3228.0482 3228.7809 3255.4969 3256.5673 3261.2474 3283.0856 3295.7364 3320.1756 3325.2761 3339.1262 3354.9142 3371.5336 3373.3792 3388.2052 3398.8408 3407.9358 3408.6297 3419.7395 3465.9300 3882.0292
6.0610 7.0780 6.6268 6.1253 7.9971 6.0893 4.1103 4.8563 5.6833 3.9474 4.2398 2.5264 5.2686 4.0573 3.2368 5.0985 6.4082 5.8788 5.0359 4.2838 5.6818 2.9054 4.6229 8.4865 3.5845 5.1366 3.7651 4.6307 5.8088 3.4895 5.0235 3.8997 5.4095 2.7509 3.5508 3.5804 2.6724 6.1766 5.2175 3.7056 3.4477 4.8300 6.0475 3.7521 4.7342 1.4381 3.0419 2.8637 4.4978 6.2179 5.4957 3.5059 4.5485 4.1515 4.9601 3.9454 4.7259 1.5017 1.3111 4.5633 2.3696 5.4807 2.7138 2.5998 1.3968 3.6070 1.4547 2.4428 2.8541 1.5638 1.3984 3.2828 2.5343 2.1895 3.2872 1.5542 3.8327 1.3729 1.9604 1.4551 2.8665 1.3248 1.3403 1.9273 2.1128 2.1389 1.9355 1.6749 3.7462 2.3801 2.3039 2.8825 3.1479 3.3305 2.2711 4.6199 2.0727 2.3323 2.6009 1.5628 1.9200 1.4664 1.5362 1.4519 1.4380 1.6466 3.0670 1.5102 1.4508 1.8245 1.6139 1.2128 1.6195 1.5382 3.8675 1.3226 1.5289 1.3020 1.4264 1.3730 1.4599 1.5242 1.3636 1.5568 6.9963 1.6382 2.1367 2.2154 1.0901 1.0836 1.0988 1.0926 1.0976 1.1095 1.0985 1.6170 1.5164 2.0266 2.2660 5.7144 3.5807 4.9129 6.0628 12.5770 9.0270 1.0741 1.0763 1.0823 1.0648 1.0739 1.0627 1.0730 1.0983 1.0906 1.0769 1.0715 1.0999 1.0909 1.1017 1.0907 1.0943 1.0915 1.0943 1.0882 1.0927 1.0962 1.0959 1.0920 1.0944 1.0934 1.0777
0.0002 0.0006 0.0029 0.0036 0.0063 0.0074 0.0074 0.0148 0.0195 0.0219 0.0283 0.0217 0.0505 0.0460 0.0424 0.0779 0.1243 0.1329 0.1549 0.1462 0.2396 0.1323 0.2150 0.4491 0.2140 0.3314 0.2746 0.3475 0.4390 0.2951 0.4656 0.3972 0.5992 0.3279 0.4403 0.4488 0.4212 0.9782 0.8528 0.6491 0.6496 0.9658 1.2278 0.8322 1.0677 0.3435 0.7407 0.7087 1.2385 1.7690 1.6082 1.0748 1.5439 1.5618 1.8951 1.5288 1.8926 0.6339 0.5719 1.9977 1.0848 2.6327 1.3152 1.2885 0.7158 1.8833 0.7658 1.3233 1.5584 0.8581 0.7867 1.9664 1.5350 1.3770 2.1024 1.0096 2.5322 0.9408 1.3854 1.0320 2.0931 0.9774 0.9893 1.4343 1.6148 1.6591 1.5269 1.3379 3.1957 2.0412 1.9962 2.5384 2.7782 2.9668 2.0658 4.3129 2.0172 2.2792 2.5528 1.5536 1.9454 1.5053 1.5849 1.5421 1.5549 1.7951 3.3963 1.6999 1.6535 2.0937 1.9087 1.4425 1.9806 1.8890 4.7842 1.6487 1.9147 1.6424 1.8275 1.7956 1.9585 2.0580 1.8670 2.1450 9.7818 2.3332 3.0471 3.4117 1.7023 1.6975 1.7373 1.7413 1.7521 1.7858 1.7935 2.6608 2.5109 3.3660 3.9049 10.6579 6.7900 9.4465 11.7969 26.7396 20.4147 6.2703 6.3655 6.4580 6.3680 6.5581 6.4914 6.5879 6.7462 6.8101 6.7288 6.7145 6.9853 6.9812 7.1553 7.1056 7.1887 7.2384 7.3290 7.2958 7.3905 7.4613 7.4988 7.4754 7.5407 7.7389 9.5687
3.5714 3.4822 6.8711 0.9260 1.1216 1.1945 3.4960 3.3259 2.4592 2.0009 0.9862 0.5138 8.8420 0.5255 0.4837 5.1134 3.0754 1.0948 0.2015 0.6734 0.7051 0.1612 4.4732 4.9212 4.4457 1.7696 3.4459 1.8457 3.6198 3.7131 19.0668 10.4609 3.0922 12.5021 2.7674 0.6461 2.2136 7.6818 8.9321 4.6120 2.7545 9.1135 3.3077 2.3971 50.9093 90.4013 55.4617 97.4635 66.7891 11.2017 9.1240 20.6064 32.3005 6.2783 19.6529 3.0899 139.7601 5.0714 49.1106 103.8379 1.9485 26.5027 5.5692 28.3255 18.9382 4.1919 16.1435 14.0563 15.3717 23.9191 2.6953 16.0244 12.9133 2.5767 149.4171 11.8929 2.0852 1.3389 1.1890 0.0957 4.9040 0.3600 0.2325 21.6125 1.9701 69.0173 4.6479 2.7304 68.1014 3.4809 39.7974 4.6406 24.7531 17.6203 17.4936 270.1065 17.2383 34.9208 72.3170 7.4001 62.0426 7.3378 0.1889 2.4251 5.2740 5.0143 60.2046 24.4671 9.5668 197.4339 65.7667 29.9384 9.8743 54.5192 113.7200 0.5718 75.4548 13.0568 7.9531 4.1278 1.1376 46.3014 10.4114 8.0665 344.7447 29.8946 85.3804 30.8135 1.1716 1.0917 5.9322 6.8442 5.9577 8.1912 14.5707 60.8461 13.7726 42.4486 483.7881 14.4902 182.4426 77.2789 7.1539 608.1044 209.1407 34.8828 15.8556 43.7228 83.5923 33.2558 26.3997 59.1539 102.5283 58.7008 55.5398 9.4183 39.7488 35.5077 16.3246 16.4379 24.4578 20.5552 4.5358 1.8372 10.4893 18.7627 4.8762 0.6621 0.3899 0.5056 26.0927
0.7887 0.2872 1.5732 1.2517 2.7365 0.2622 6.2302 0.9383 0.9323 1.0121 1.3543 0.4091 0.1128 3.1359 0.7726 0.8483 1.1087 2.7797 0.3427 1.5108 0.2860 0.8180 1.5799 3.5659 2.3638 4.7299 1.7507 1.6782 0.8571 1.5099 0.6121 2.0082 1.0806 0.5386 0.2193 0.0692 0.8948 1.5221 1.6625 0.5915 2.7945 0.4582 4.9693 0.3814 1.7657 3.4203 2.5520 2.2399 5.3900 5.5305 6.7519 2.0704 12.7507 3.0101 0.5344 0.1735 8.7882 0.8066 1.5031 0.4314 6.1800 10.9593 4.8576 3.6649 2.5941 16.8190 2.2139 3.9749 1.2419 3.4646 2.2349 1.3810 3.2012 1.1656 0.5842 1.6893 2.8461 0.2557 7.9991 1.7731 1.1076 0.2191 0.2163 7.8056 17.3522 19.7308 14.2952 2.5563 12.7705 6.0239 7.3871 2.3102 0.5560 7.3778 3.6000 38.5948 6.4722 2.0245 1.7130 3.9854 2.5001 11.7986 3.0674 9.1926 9.4965 8.5762 9.7559 14.2814 3.4244 38.2078 2.1051 10.8456 4.5932 1.0701 5.3079 1.2694 2.2197 13.7079 5.5916 3.2116 1.4506 2.7011 1.8163 2.7470 2.8184 2.3800 2.4342 2.1332 19.2820 19.0251 4.7680 6.7580 7.8653 9.9404 1.8683 3.0083 1.8336 10.2338 28.8146 5.8112 16.4417 182.8302 33.8892 0.3827 25.9063 27.9448 96.4782 34.3197 157.2610 48.7933 50.5816 110.7788 58.3072 67.4425 39.7192 193.5202 75.5831 113.3164 48.0544 53.0293 54.7078 65.1566 31.9888 56.0508 92.3375 116.6280 172.9275 53.5080 57.9446 54.9063 52.0342
0.7327 0.6528 0.7495 0.7465 0.7411 0.6227 0.7497 0.7150 0.7122 0.6814 0.7265 0.5285 0.4707 0.7462 0.4455 0.4612 0.4873 0.3798 0.6235 0.6870 0.7433 0.5331 0.2144 0.2402 0.4792 0.2259 0.6805 0.4895 0.7452 0.6793 0.6685 0.6690 0.5883 0.6770 0.5941 0.4837 0.1774 0.5970 0.2889 0.1660 0.4287 0.6381 0.5769 0.6929 0.5333 0.5601 0.1466 0.3261 0.6380 0.7105 0.1849 0.6294 0.0097 0.1616 0.7287 0.5832 0.1692 0.6685 0.7362 0.2292 0.2649 0.1695 0.1377 0.1614 0.6707 0.0674 0.2951 0.2666 0.6450 0.4404 0.7490 0.0254 0.4419 0.6152 0.6949 0.2795 0.7195 0.4447 0.6005 0.4780 0.6153 0.3475 0.6269 0.4598 0.3728 0.4394 0.0418 0.7112 0.2473 0.5258 0.4544 0.7268 0.7361 0.4940 0.4650 0.1223 0.1160 0.7067 0.2851 0.5384 0.4655 0.1882 0.5258 0.6041 0.6397 0.7391 0.1893 0.3114 0.3645 0.2918 0.2866 0.7487 0.5041 0.6124 0.7455 0.4813 0.2349 0.5374 0.7258 0.6973 0.7252 0.7499 0.6374 0.6268 0.7468 0.3280 0.7359 0.7442 0.7284 0.7248 0.6536 0.7499 0.7409 0.7108 0.7204 0.5910 0.5978 0.4250 0.4350 0.7340 0.4360 0.4457 0.5531 0.7434 0.1796 0.3487 0.4268 0.3375 0.1299 0.2593 0.6944 0.1675 0.7216 0.6718 0.6586 0.0456 0.7433 0.3373 0.5641 0.3124 0.4292 0.3178 0.3490 0.7447 0.7401 0.1720 0.1332 0.3170 0.2041 0.2138 0.1675
0.8457 0.7899 0.8568 0.8549 0.8513 0.7675 0.8569 0.8338 0.8319 0.8105 0.8416 0.6915 0.6401 0.8546 0.6164 0.6313 0.6553 0.5506 0.7681 0.8145 0.8527 0.6955 0.3531 0.3873 0.6479 0.3686 0.8099 0.6573 0.8540 0.8090 0.8013 0.8016 0.7408 0.8074 0.7454 0.6520 0.3014 0.7477 0.4482 0.2847 0.6002 0.7791 0.7317 0.8186 0.6956 0.7181 0.2557 0.4919 0.7790 0.8308 0.3121 0.7725 0.0193 0.2783 0.8431 0.7367 0.2894 0.8013 0.8481 0.3730 0.4189 0.2899 0.2421 0.2779 0.8029 0.1264 0.4557 0.4209 0.7842 0.6115 0.8565 0.0495 0.6130 0.7618 0.8200 0.4369 0.8368 0.6157 0.7504 0.6468 0.7619 0.5157 0.7707 0.6299 0.5432 0.6105 0.0803 0.8312 0.3966 0.6892 0.6248 0.8418 0.8480 0.6613 0.6348 0.2180 0.2080 0.8281 0.4437 0.6999 0.6353 0.3168 0.6892 0.7532 0.7803 0.8499 0.3183 0.4749 0.5343 0.4518 0.4455 0.8563 0.6703 0.7596 0.8542 0.6498 0.3804 0.6991 0.8411 0.8217 0.8407 0.8571 0.7785 0.7706 0.8550 0.4939 0.8478 0.8533 0.8428 0.8405 0.7905 0.8571 0.8512 0.8310 0.8375 0.7429 0.7483 0.5965 0.6063 0.8466 0.6073 0.6166 0.7122 0.8528 0.3045 0.5171 0.5982 0.5047 0.2300 0.4118 0.8197 0.2869 0.8383 0.8037 0.7941 0.0873 0.8527 0.5044 0.7213 0.4760 0.6006 0.4823 0.5174 0.8536 0.8507 0.2935 0.2351 0.4814 0.3389 0.3523 0.2870
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 6 6 6 6 6 6 6 6 6 8 7 6 6 6 6 6 6 16 8 8 7 6 6 6 6 1 6 6 8 8 9 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 15.99491 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 1.00783 1.00783
8999.7658 32500.8350 38077.4798
0.99995 -0.00818 0.00538 0.00818 0.99997 -0.00070 -0.00537 0.00074 0.99999
1
0.00962 0.00266 0.00227
0.20053 0.05553 0.04740
11.65 16.97 39.07 45.53 52.50 65.16 79.76 103.55 109.76 139.51 153.06 173.86 183.59 199.58 214.60 231.69 261.02 281.79 328.78 346.31 384.93 399.92 404.19 431.21 457.98 476.12 506.26 513.50 515.29 545.13 570.65 598.21 623.86 647.10 660.08 663.64 744.14 745.95 757.82 784.53 813.62 838.18 844.60 882.78 890.15 916.05 924.96 932.45 983.60 999.80 1013.97 1037.83 1092.06 1149.67 1158.62 1166.82 1186.20 1217.82 1237.94 1240.20 1268.27 1299.13 1304.92 1319.57 1341.80 1354.42 1360.04 1379.62 1385.09 1388.54 1405.90 1450.70 1458.82 1486.45 1499.05 1510.70 1523.59 1551.70 1575.74 1578.54 1601.74 1609.95 1610.40 1616.99 1638.74 1650.88 1664.88 1675.29 1731.25 1735.83 1744.75 1759.02 1760.90 1769.11 1787.69 1811.08 1849.18 1852.94 1856.99 1868.91 1886.77 1899.13 1903.90 1931.81 1949.15 1957.11 1972.49 1988.69 2001.06 2007.95 2038.43 2044.26 2072.91 2077.19 2084.76 2092.78 2097.64 2105.25 2121.67 2143.54 2171.07 2178.06 2193.31 2200.19 2216.38 2236.99 2238.41 2326.11 2342.36 2346.03 2356.91 2366.33 2368.29 2378.04 2395.05 2404.51 2411.98 2415.71 2460.65 2559.88 2581.18 2599.16 2614.65 2733.11 2818.82 4528.91 4558.52 4578.78 4584.01 4632.08 4632.67 4644.44 4645.50 4683.93 4685.47 4692.21 4723.63 4741.83 4776.99 4784.33 4804.26 4826.97 4850.88 4853.54 4874.87 4890.17 4903.26 4904.26 4920.24 4986.70 5585.37
0.510835
0.538374
0.539319
0.447928
-1903.619458
-1903.591919
-1903.590975
-1903.682366
3.065269D-04
MUNgauss
RevisionA2.1
retrievium
01-Jun-2021
DUDE c1ccc(c(c1)C2(CCCC2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCC[C@@H](C4)C(=O)[O-])F C13397329
RHF
6-31G(d)
(6D,10F)
C1
473.154647
|X|Y|Z|
63.700355 33.655407 128.685711
65.099204
26
|36.858105|
|13.784052|36.858105|
|7.984921|13.772534|36.858105|
|6.971228|7.997897|13.836043|36.858105|
|7.810836|6.737986|7.804811|13.699232|36.858105|
|13.747875|7.947518|6.924507|8.101109|13.646200|36.858105|
|4.941972|4.365580|4.944043|7.419304|12.395911|7.414305|36.858105|
|4.019825|3.716980|4.247695|5.916247|7.454477|5.350461|12.322938|36.858105|
|3.095486|2.915657|3.292747|4.288584|4.969501|3.885388|7.723602|12.339379|36.858105|
|3.051113|2.883203|3.268749|4.274893|4.946468|3.828515|7.845211|7.713674|12.303465|36.858105|
|3.824964|3.623203|4.243909|6.027406|7.246480|4.993490|12.251252|7.946429|7.770118|12.406950|36.858105|
|4.513269|3.725422|3.840782|4.954383|7.534977|6.701047|12.308092|7.580045|6.175532|6.451267|7.598204|36.858105|
|3.890538|3.237085|3.278615|4.032845|5.587309|5.356139|7.911194|6.995778|6.053017|5.571603|5.560867|15.901177|73.516695|
|4.403397|3.611968|3.619988|4.434003|6.264022|6.151950|7.771778|5.080899|4.537480|5.259040|6.489156|13.974185|15.009729|53.358707|
|3.737601|3.071788|2.972323|3.414550|4.425583|4.730983|4.984771|3.803243|3.550161|3.978574|4.449128|7.615727|11.622975|18.413023|36.858105|
|3.535454|2.962856|2.824160|3.123893|3.829003|4.164115|3.993925|3.110615|2.920002|3.307840|3.773891|5.170499|7.938884|10.883773|13.666834|36.858105|
|2.952532|2.521102|2.381826|2.565642|3.029932|3.312369|3.129354|2.581610|2.464209|2.726773|2.983392|3.899074|6.428935|7.081322|7.906745|13.825538|36.858105|
|2.659725|2.274227|2.153419|2.323081|2.742395|2.988701|2.892400|2.476677|2.392740|2.582840|2.718302|3.670592|6.440731|6.197006|6.856540|7.964066|13.722777|36.858105|
|2.739360|2.320161|2.215282|2.433764|2.936021|3.175001|3.207670|2.784166|2.703601|2.867477|2.941080|4.298947|7.987791|6.980682|7.952668|6.910732|7.947196|13.762987|36.858105|
|3.182036|2.648613|2.556536|2.893529|3.643015|3.896354|4.161264|3.487967|3.347904|3.571992|3.690493|6.230755|11.673292|10.497723|13.704869|7.917917|6.840886|7.902993|13.746090|36.858105|
|2.199082|1.924713|1.818927|1.922862|2.198133|2.382209|2.280219|2.019679|1.967748|2.092736|2.170929|2.744063|4.892247|4.351294|4.183331|4.730266|6.940652|10.724909|6.925727|4.706895|388.023441|
|1.997602|1.761686|1.681132|1.787443|2.037490|2.176748|2.150826|1.950776|1.929477|2.028650|2.051470|2.587877|4.749029|3.958645|3.689951|3.841255|4.963672|7.372828|6.487877|4.417784|94.342545|73.516695|
|2.063756|1.837149|1.746601|1.835653|2.064368|2.209069|2.126842|1.875508|1.839055|1.985412|2.073350|2.490743|4.338159|3.983984|3.692920|4.415451|6.446311|7.392007|5.005276|3.847497|94.616853|13.650321|73.516695|
|2.238430|1.947653|1.805852|1.874994|2.128899|2.364642|2.147710|1.916569|1.830484|1.909636|2.003922|2.540925|4.545997|3.936848|3.635036|4.052881|5.443625|6.942383|5.316831|3.985990|83.150425|13.652636|13.642136|53.358707|
|2.236991|1.933431|1.785075|1.852725|2.111855|2.364091|2.132493|1.937385|1.839189|1.878634|1.952737|2.533426|4.658921|3.794183|3.428482|3.562833|4.362688|5.600934|5.121620|3.929693|51.250228|11.789493|8.871248|17.680527|36.858105|
|2.069323|1.810722|1.660416|1.696242|1.899641|2.130893|1.885873|1.733157|1.637400|1.659127|1.729698|2.176305|3.979796|3.201631|2.767260|2.886665|3.385637|3.946526|3.656166|3.042115|34.421259|8.074996|6.962881|10.616741|12.486993|36.858105|
|2.208631|1.930850|1.744515|1.756362|1.952775|2.222650|1.895651|1.724568|1.609522|1.636127|1.734640|2.155794|3.865946|3.196905|2.724047|2.918408|3.380947|3.672603|3.304853|2.862547|30.055350|6.552754|6.531670|8.980021|7.552425|12.468685|36.858105|
|2.219731|1.953117|1.771580|1.783659|1.976150|2.234114|1.916105|1.716911|1.610427|1.664804|1.780033|2.172308|3.818116|3.303701|2.846788|3.202669|3.862164|4.023125|3.378325|2.903030|34.167373|6.853354|7.964002|10.448858|6.472549|7.556577|12.463232|36.858105|
|1.977814|1.764940|1.618692|1.632629|1.794323|1.996139|1.754882|1.584849|1.502238|1.556518|1.650033|1.975584|3.481538|2.988077|2.555100|2.860650|3.453420|3.635685|3.064457|2.621923|32.755665|6.770923|8.021179|9.444449|5.713294|6.864191|8.935579|17.486102|0.500000|
|2.416523|2.098534|1.916544|1.960121|2.209038|2.494499|2.169385|1.909987|1.797946|1.883160|2.020116|2.519545|4.396154|3.952517|3.570738|4.192533|5.533958|5.834725|4.437924|3.639102|51.039699|8.815002|11.384828|17.443289|7.677450|6.535495|7.570368|12.499842|0.248598|36.858105|
|2.302782|2.045699|1.833079|1.813218|1.980334|2.254188|1.878505|1.675493|1.557553|1.612225|1.747965|2.082713|3.602076|3.163489|2.644194|3.008221|3.461105|3.364114|2.876442|2.594620|26.137414|5.356678|6.443722|6.707899|4.351505|4.868308|7.456703|12.198849|0.245791|7.489862|36.858105|
|2.132322|1.917350|1.716561|1.683746|1.818877|2.062162|1.719144|1.553609|1.443611|1.481477|1.598472|1.881896|3.276049|2.804766|2.296031|2.543988|2.842766|2.801087|2.479283|2.269351|21.653889|4.643379|5.308881|5.376989|3.732822|4.428867|6.725908|8.085606|0.195392|5.226386|15.478464|73.516695|
|2.493956|2.216254|1.980179|1.953476|2.130986|2.430810|2.003985|1.760220|1.631566|1.707238|1.875506|2.212175|3.758217|3.422353|2.856104|3.365804|3.856685|3.534658|2.957994|2.711974|26.201400|5.235927|6.690540|6.255135|3.889787|3.992172|5.389481|8.034151|0.177434|7.145597|15.437823|15.166258|73.516695|
|4.681108|5.326672|8.262054|14.229730|8.058372|5.303345|6.592817|5.980004|4.658191|4.684866|6.472995|4.337133|6.455977|5.243066|3.014358|2.762795|2.305601|2.107925|2.212420|2.606701|12.562234|2.951969|3.021245|2.319350|1.680173|1.540567|1.581052|1.608178|0.041320|1.762668|1.626277|2.695826|3.099816|97.533100|
|17.732953|8.907878|5.660502|5.004262|5.602792|8.943024|4.053815|3.412755|2.723957|2.682797|3.238152|3.977976|6.342864|5.435431|3.608973|3.491550|3.003237|2.724575|2.775482|3.142834|16.216765|3.656197|3.781394|3.236935|2.394648|2.240242|2.433300|2.425377|0.059300|2.607931|2.546901|4.204433|4.891846|8.333051|0.500000|
|8.901355|17.727069|8.923461|5.672940|4.882337|5.643737|3.502938|3.090665|2.511332|2.484670|3.024047|3.096114|4.908449|4.149481|2.688491|2.647137|2.311598|2.095296|2.113649|2.359268|12.868744|2.943987|3.089644|2.521065|1.839250|1.747999|1.882623|1.903526|0.047886|2.012181|2.023005|3.408461|3.891539|9.657331|0.213692|0.500000|
|5.645547|8.840925|17.737625|9.013345|5.616620|4.981397|4.069571|3.682333|2.983882|2.968628|3.729288|3.223546|5.002203|4.167875|2.573917|2.476358|2.127564|1.933655|1.977733|2.247765|11.802867|2.740325|2.856276|2.242296|1.625639|1.523863|1.600380|1.627792|0.041624|1.746054|1.690654|2.834859|3.238676|17.167451|0.123739|0.212389|0.500000|
|9.025669|5.681385|4.982717|5.707974|8.895770|17.757101|6.868587|5.076990|3.825862|3.758953|4.646575|7.815753|11.483556|9.904813|5.787771|4.813308|3.784585|3.463628|3.772627|4.780568|19.083495|4.346987|4.324946|3.632589|2.696853|2.386947|2.470099|2.460806|0.060477|2.790188|2.438101|3.926784|4.641607|9.551206|0.219284|0.124767|0.108069|0.500000|
|4.023295|3.603408|3.911175|5.061418|6.456111|5.306900|8.713961|17.638986|8.650802|5.713876|5.684061|7.187259|13.840775|6.493363|3.746300|3.027450|2.555053|2.501460|2.860300|3.579584|14.567948|3.544283|3.335502|2.674330|2.019101|1.807877|1.789818|1.757974|0.044931|1.945773|1.705676|2.821313|3.157049|10.787377|0.097281|0.084183|0.093943|0.147372|0.500000|
|4.026027|3.942512|4.765549|6.777712|7.221279|5.050361|8.879426|17.593666|8.780199|6.236139|6.838970|5.553995|9.021923|5.681638|3.235909|2.760378|2.323106|2.212718|2.434260|2.954307|13.076622|3.147728|3.066367|2.398839|1.778017|1.612035|1.617364|1.611883|0.041428|1.773066|1.589960|2.638443|2.972953|17.016084|0.093442|0.091020|0.117119|0.125336|0.302170|0.500000|
|2.849931|2.636095|2.879159|3.594524|4.226902|3.541392|6.165526|8.743902|17.604982|8.733456|5.830824|5.922771|11.715756|5.938369|3.572691|2.886295|2.476226|2.462857|2.848440|3.535854|14.428923|3.590767|3.333349|2.556870|1.905531|1.686413|1.638140|1.627235|0.042240|1.818973|1.556752|2.565872|2.876897|8.417080|0.071314|0.063898|0.072588|0.100755|0.223241|0.177418|0.500000|
|2.791857|2.709299|3.103956|3.939619|4.233174|3.361531|5.759428|8.751745|17.560871|8.700691|6.115434|4.608367|8.076994|4.952653|2.960195|2.518975|2.167740|2.107311|2.345196|2.813219|12.591660|3.097474|2.965612|2.256348|1.666577|1.500358|1.477874|1.477423|0.038471|1.632523|1.436041|2.381847|2.668071|10.152890|0.068555|0.065762|0.080356|0.090207|0.187934|0.227708|0.303196|0.500000|
|2.880017|2.662400|2.917672|3.676713|4.371214|3.607078|6.627887|6.121542|8.747598|17.557357|8.798307|6.777639|10.808706|7.886082|4.512858|3.643644|3.001062|2.875744|3.251859|4.126365|16.314789|3.981844|3.848397|2.794972|2.012925|1.754020|1.712594|1.746477|0.045432|1.998382|1.671732|2.715297|3.141377|8.611373|0.071823|0.064357|0.073382|0.102434|0.140673|0.135467|0.228038|0.178260|0.500000|
|2.687509|2.606791|2.981013|3.777751|4.080017|3.236550|5.649796|5.757263|8.635924|17.566405|8.736636|4.744676|7.538695|5.682101|3.344732|2.903078|2.450313|2.319818|2.528370|3.038115|13.665700|3.323301|3.283737|2.386097|1.716576|1.528488|1.508794|1.540913|0.040296|1.731109|1.497910|2.457171|2.819281|9.744568|0.066184|0.063442|0.077354|0.087200|0.125049|0.144661|0.185630|0.223268|0.303746|0.500000|
|3.737907|3.746999|4.663102|6.792908|6.837966|4.620220|8.794710|6.988257|6.631529|8.832876|17.667021|5.531413|7.774279|6.689392|3.631965|3.229550|2.624157|2.389322|2.539219|3.075921|13.912018|3.285851|3.354205|2.487618|1.781564|1.599948|1.615897|1.658722|0.042848|1.858147|1.646423|2.696072|3.142906|19.569841|0.086863|0.087144|0.117386|0.113963|0.140248|0.197164|0.136888|0.165177|0.174771|0.220559|0.500000|
|3.714700|3.488462|3.959182|5.266727|6.258518|4.739721|8.555667|5.628728|5.603511|8.683269|17.582269|6.998992|8.973965|9.933311|4.979032|4.367961|3.351209|2.960672|3.132882|3.914375|16.578323|3.862361|4.008914|2.890157|2.033138|1.789226|1.800264|1.873674|0.048266|2.152831|1.841738|2.968414|3.549501|12.046422|0.088836|0.081877|0.097125|0.125098|0.124655|0.138435|0.129829|0.128770|0.218719|0.197096|0.303886|0.500000|
|4.739210|3.965447|4.027053|4.963084|6.867813|6.501115|7.634972|4.776997|4.225737|5.082567|7.011852|9.496210|10.924994|26.081109|9.395860|7.751276|4.969058|4.106955|4.307276|5.756891|21.229420|4.752368|5.014798|3.714932|2.586111|2.221999|2.258726|2.369710|0.059636|2.814827|2.317908|3.652206|4.532301|9.557731|0.116311|0.092006|0.093930|0.192696|0.119966|0.114433|0.108368|0.096881|0.147341|0.115758|0.151481|0.244023|0.500000|
|3.764788|3.207193|3.068782|3.370546|4.049179|4.350145|4.058331|3.087986|2.871787|3.311624|3.951887|4.859203|7.147898|10.050419|8.882545|17.699465|8.971680|5.662124|4.970174|5.632930|27.831394|5.729890|6.867698|4.751579|3.073429|2.592361|2.685907|2.981818|0.074389|3.767106|2.916687|4.411997|5.951392|6.666586|0.101654|0.079412|0.074681|0.132488|0.081735|0.077600|0.076929|0.069493|0.098583|0.081721|0.095665|0.131501|0.238796|0.500000|
|2.748427|2.393556|2.254751|2.384690|2.739128|2.983325|2.767383|2.309107|2.208350|2.444327|2.685621|3.286644|5.399978|5.747897|5.634935|8.947518|17.761863|8.908292|5.651911|4.938785|47.093823|8.122488|12.995888|7.380597|4.103535|3.317887|3.413588|4.125421|0.103731|6.010801|3.778532|5.402255|7.770462|4.849531|0.078209|0.061869|0.056556|0.091910|0.063143|0.058703|0.061142|0.054752|0.073603|0.062083|0.067030|0.083948|0.117547|0.216584|0.500000|
|2.455909|2.105499|2.015944|2.201496|2.614935|2.805310|2.861357|2.577111|2.533045|2.628844|2.629213|3.724444|7.209752|5.645144|5.657117|4.974540|5.657783|8.951857|17.753278|8.941384|47.092021|13.316857|8.233468|7.092964|5.440808|3.812629|3.276626|3.239141|0.083061|4.088311|2.706689|4.218906|4.821184|4.550848|0.069386|0.053724|0.050421|0.091339|0.074510|0.062905|0.075343|0.061698|0.082521|0.065044|0.063801|0.076324|0.098332|0.107866|0.124383|0.500000|
|3.097436|2.594871|2.534146|2.904035|3.675731|3.842834|4.375765|3.844016|3.733665|3.826588|3.780369|6.765169|14.931023|9.503574|8.904445|5.639482|4.944347|5.641905|8.926623|17.834127|27.735059|6.892488|5.753484|4.657197|3.519684|2.802458|2.611486|2.583770|0.065400|3.111703|2.325643|3.686167|4.265070|5.948604|0.084086|0.063987|0.061992|0.130563|0.112728|0.088287|0.113842|0.085856|0.124139|0.088980|0.086953|0.106831|0.143136|0.123915|0.107437|0.215650|0.500000|
|2.521115|2.137566|1.957361|2.038491|2.358232|2.687638|2.372751|2.144155|2.007874|2.035213|2.128797|2.868406|5.320941|4.281925|3.910423|3.944980|4.666596|5.963238|5.843046|4.565433|44.480150|10.075905|7.867027|12.295498|17.448322|8.850976|6.806253|5.696058|0.132212|6.886254|4.186331|6.399897|6.846645|4.113933|0.075560|0.056078|0.049052|0.087078|0.062648|0.054307|0.057858|0.050153|0.060496|0.051111|0.053620|0.061246|0.079920|0.093038|0.116673|0.168346|0.113326|0.500000|
|2.070492|1.804846|1.686458|1.763785|2.007677|2.210138|2.061735|1.896700|1.825060|1.859234|1.901265|2.455145|4.585148|3.628722|3.260321|3.295796|3.972313|5.276397|5.140256|3.866717|49.838606|14.253242|8.489180|12.469468|17.663489|8.827785|5.504164|4.869687|0.128349|5.612784|3.527265|5.549186|5.721565|3.635322|0.060763|0.047566|0.042829|0.069718|0.055010|0.048187|0.053033|0.046006|0.055728|0.047316|0.048084|0.054772|0.068094|0.078736|0.102423|0.165491|0.098536|0.300710|0.500000|
|2.029953|1.777210|1.629572|1.663799|1.861511|2.088365|1.849506|1.721864|1.623110|1.624724|1.683502|2.127336|3.942549|3.067833|2.606942|2.644519|2.999437|3.479821|3.393225|2.897137|28.559185|7.064663|5.832375|7.684211|8.924284|17.494559|8.768339|5.485161|0.140040|4.883524|4.038144|6.853964|6.027777|3.403482|0.061119|0.047707|0.041578|0.065015|0.050336|0.044529|0.046653|0.041415|0.047557|0.041545|0.043335|0.047906|0.058808|0.066203|0.080280|0.100327|0.076026|0.216562|0.213139|0.500000|
|1.865763|1.654342|1.530040|1.563105|1.735354|1.919640|1.732030|1.599306|1.526243|1.553137|1.609547|1.980530|3.611278|2.911933|2.497803|2.623565|3.092039|3.582081|3.281232|2.730889|33.039246|8.015812|6.977282|9.567081|8.920595|17.523761|8.828665|6.784444|0.201847|5.748698|4.473612|7.397374|6.541185|3.222758|0.055579|0.044497|0.039270|0.059019|0.046080|0.041459|0.043667|0.039047|0.045658|0.040033|0.041508|0.046349|0.056472|0.066049|0.085787|0.095842|0.070183|0.174213|0.217117|0.301898|0.500000|
|2.475537|2.131292|1.899825|1.904929|2.131703|2.473624|2.044949|1.854056|1.707537|1.724421|1.842590|2.331336|4.181482|3.441132|2.914491|3.084626|3.474054|3.711641|3.422602|3.041163|28.071252|6.118343|6.032182|7.829898|6.800145|8.865714|17.473125|8.855504|0.174464|6.769941|6.918632|11.149109|9.547511|3.815879|0.077103|0.057689|0.048067|0.077127|0.053777|0.048279|0.048172|0.043409|0.049909|0.043896|0.047635|0.052873|0.067385|0.078906|0.095401|0.092900|0.077283|0.200694|0.139503|0.214525|0.173555|0.500000|
|2.035318|1.803514|1.630969|1.629457|1.789732|2.023903|1.730083|1.588769|1.484925|1.503446|1.590176|1.936925|3.472941|2.838725|2.366976|2.517914|2.852613|3.043696|2.786251|2.467289|24.665499|5.554539|5.568341|6.712046|5.491034|8.774497|17.616941|8.899997|0.217896|5.530704|6.876198|13.201093|8.606232|3.316429|0.062269|0.049313|0.041864|0.061625|0.045780|0.041695|0.041907|0.038141|0.043468|0.038736|0.041465|0.045651|0.056094|0.065457|0.080646|0.077260|0.063479|0.139428|0.123119|0.208085|0.212711|0.303912|0.500000|
|2.317838|2.040840|1.879972|1.922779|2.147992|2.390286|2.113512|1.850254|1.755414|1.862746|2.004449|2.427625|4.175169|3.857583|3.460399|4.233592|5.745735|5.594075|4.101786|3.420645|49.498353|8.319506|13.506798|12.370263|5.623264|4.928721|5.532802|8.898584|0.219401|17.714970|6.828968|8.541406|13.117429|3.916622|0.068632|0.054437|0.047829|0.073111|0.051781|0.047880|0.049058|0.044398|0.054945|0.047892|0.051381|0.060000|0.077622|0.108485|0.193827|0.103374|0.080882|0.141595|0.127004|0.108033|0.129879|0.139077|0.124474|0.500000|
|2.801434|2.380361|2.145436|2.193801|2.505506|2.895850|2.429712|2.107273|1.954410|2.044873|2.225655|2.852126|4.928517|4.538445|4.153920|4.952606|6.381696|6.315924|4.868829|4.121853|44.670983|7.986750|9.647818|12.258819|6.868599|5.684466|6.753983|8.876391|0.174794|17.538994|6.963100|8.806286|12.987122|4.373392|0.085047|0.062980|0.053691|0.091469|0.059750|0.054153|0.054683|0.048952|0.060085|0.051726|0.056593|0.065945|0.089750|0.122495|0.183658|0.119284|0.096198|0.202401|0.141521|0.127088|0.131987|0.197193|0.139279|0.302150|0.500000|
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