Version2.1
2020-12-26T22:46:43Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
11-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(cc1C)NS(=O)(=O)c2ccc3c(c2)[C@@H]4C=CC[C@H]4[C@@H](N3)c5ccc(cc5O)O C13639560
RHF
6-31G(d)
(6D,7F)
Cc1ccc(cc1C)NS(=O)(=O)c2ccc3c(c2)[C@@H]4C=CC[C@H]4[C@@H](N3)c5ccc(cc5O)O
C01[X(C26H26N2O4S1)]
171
C1
551
Oc1ccc(c(c1)O)[C@@H]1Nc2ccc(cc2[C@H]2[C@H]1CC=C2)S(=O)(=O)Nc1ccc(c(c1)C)C
Oc1ccc(c(c1)O)[C@@H]1Nc2ccc(cc2[C@H]2[C@H]1CC=C2)S(=O)(=O)Nc1ccc(c(c1)C)C
Cc1ccc(N[S](=O)(=O)c2ccc3N[C@H]([C@@H]4CC=C[C@H]4c3c2)c5ccc(O)cc5O)cc1C
InChIKey=IVNUSGDTJOXDPD-IPVFLDMMSA-N
InChI=1S/C26H26N2O4S/c1-15-6-7-17(12-16(15)2)28-33(31,32)19-9-11-24-23(14-19)20-4-3-5-21(20)26(27-24)22-10-8-18(29)13-25(22)30/h3-4,6-14,20-21,26-30H,5H2,1-2H3/t20-,21-,26-/m1/s1
InChI=1/C26H26N2O4S/c1-15-6-7-17(12-16(15)2)28-33(31,32)19-9-11-24-23(14-19)20-4-3-5-21(20)26(27-24)22-10-8-18(29)13-25(22)30/h3-4,6-14,20-21,26-30H,5H2,1-2H3/t20-,21-,26-/m1/s1
Cc1ccc(cc1C)NS(=O)(=O)c2ccc3c(c2)[C@@H]4C=CC[C@H]4[C@@H](N3)c5ccc(cc5O)O
C01[X(C26H26N2O4S1)]
171
C01
551
Oc1ccc(c(c1)O)[C@@H]1Nc2ccc(cc2[C@H]2[C@H]1CC=C2)S(=O)(=O)Nc1ccc(c(c1)C)C
O[C]1[CH][CH][C]([C]([CH]1)O)[C@@H]1N[C]2[CH][CH][C]([CH][C]2[C@H]2[C@H]1CC=C2)S(=O)(=O)N[C]1[CH][CH][C]([C]([CH]1)C)C
C[C]1[CH][CH][C]([CH][C]1C)N[S](=O)(=O)[C]2[CH][CH][C]3N[C@@H]([C]4[CH][CH][C](O)[CH][C]4O)[C@@H]5CC=C[C@H]5[C]3[CH]2
InChIKey=IVNUSGDTJOXDPD-IPVFLDMMSA-N
InChI=1S/C26H26N2O4S/c1-15-6-7-17(12-16(15)2)28-33(31,32)19-9-11-24-23(14-19)20-4-3-5-21(20)26(27-24)22-10-8-18(29)13-25(22)30/h3-4,6-14,20-21,26-30H,5H2,1-2H3/t20-,21-,26-/m1/s1
InChI=1/C26H26N2O4S/c1-15-6-7-17(12-16(15)2)28-33(31,32)19-9-11-24-23(14-19)20-4-3-5-21(20)26(27-24)22-10-8-18(29)13-25(22)30/h3-4,6-14,20-21,26-30H,5H2,1-2H3/t20-,21-,26-/m1/s1
3496.2059710621
-1805.4841866
1-A
20012.5889
122
429
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|
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11.16284
-6.2318 5.0490 -3.6918
8.8293
|XX|YY|ZZ|XY|XZ|YZ|
-185.9670 -202.4489 -196.1372 28.0073 -9.2407 9.9698
|XX|YY|ZZ|XY|XZ|YZ|
8.8840 -7.5979 -1.2862 28.0073 -9.2407 9.9698
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-198.8891 85.4979 -15.3111 -146.1646 46.6066 -28.1006 6.5873 8.6423 -33.6908 43.5606
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-20004.7861 -4641.2036 -1859.1096 679.7367 -33.1105 250.5545 4.5625 -8.3504 66.4845 -3594.8841 -3699.9546 -1007.9734 -30.8045 -25.1236 -21.1263
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462.16133
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|
10.3561 12.6761 20.9302 23.1368 34.1574 50.9775 75.8514 91.3479 102.9777 128.6120 129.1979 130.8950 162.5168 172.3587 183.1739 189.2874 200.9813 214.8330 240.2626 251.0083 262.0210 294.4415 305.9829 322.1650 325.9866 341.8178 342.2184 357.6178 368.9285 378.6149 389.9154 399.7785 415.5513 424.9878 455.8706 459.1887 476.3464 492.6190 501.6622 515.9589 526.6698 543.8875 546.2389 554.9523 578.7881 589.0758 599.2701 619.3681 620.0244 643.8565 661.2179 691.5037 702.5647 712.8831 730.8686 771.5891 784.1988 804.5195 806.6867 809.5761 813.4108 821.2470 841.9507 842.7407 879.1856 900.2309 917.6628 925.0426 927.4092 936.8813 961.1236 977.3769 997.8318 1008.3893 1020.4043 1049.6142 1052.1866 1072.8583 1083.5742 1086.9110 1090.9641 1091.4640 1095.9480 1105.5862 1112.1254 1135.9333 1151.5453 1155.6233 1181.9818 1192.5091 1201.7468 1212.0607 1225.8547 1236.4986 1236.7659 1239.0771 1246.3864 1247.6156 1262.3220 1287.2935 1291.9981 1300.5299 1309.6815 1323.2970 1328.9293 1332.9119 1335.2661 1352.2131 1370.9164 1381.6451 1406.8470 1414.0344 1431.5350 1435.1408 1443.1475 1455.3511 1462.3529 1475.6915 1476.3024 1490.8536 1517.1780 1527.5498 1538.9244 1556.4233 1564.5533 1571.0285 1575.5062 1614.6083 1626.0234 1627.6145 1640.2946 1640.4621 1643.3999 1644.8359 1657.5925 1662.1976 1681.0415 1700.6616 1768.9781 1780.5007 1797.0019 1802.8326 1820.7422 1827.8494 1832.0704 3123.1626 3191.4467 3199.3442 3203.4388 3206.3946 3248.2440 3252.0493 3252.5105 3257.4124 3281.6521 3284.0513 3353.3165 3354.1094 3356.6092 3362.3730 3368.4584 3372.1756 3381.2207 3398.2594 3405.1575 3411.1764 3420.2008 3820.5669 3873.2756 4114.4067 4114.7521
6.0321 5.2001 5.6848 3.6645 5.1476 6.0753 5.5511 4.6998 4.8854 1.0681 5.0505 3.6970 3.3526 3.6553 1.3579 6.5314 4.5285 5.5884 3.1624 4.4318 5.7980 4.6730 5.4822 3.0369 5.0201 1.7403 2.1216 1.2375 3.8567 4.5346 3.5202 1.1934 3.8340 3.1610 3.6771 4.0866 3.4154 3.0502 2.9368 3.9821 3.3638 1.9029 5.1296 3.5855 6.4641 5.0463 4.8768 4.9041 3.7578 4.1275 5.7429 4.9847 3.6706 3.3498 5.3908 4.7014 3.3904 2.3338 4.9790 4.1714 4.1422 2.5833 4.0273 3.6559 3.5783 1.5547 1.9349 2.2291 2.4687 1.7300 1.8750 2.3751 1.5872 2.5404 2.6197 2.7133 1.4600 3.2445 1.2768 1.3520 1.3348 1.4407 1.6960 3.0049 1.6279 4.3462 2.7139 1.4319 1.6010 2.5683 2.3951 2.2188 1.8964 1.9071 1.5310 3.4115 2.7233 1.8869 3.5262 1.7612 1.6099 1.7606 2.0801 1.8515 2.2033 1.9147 1.4392 1.7466 1.9434 3.8998 1.9244 1.3854 1.5243 1.6003 2.2466 3.5109 1.3967 1.5426 1.8057 1.4924 1.4980 2.1986 1.6014 1.7254 1.2702 2.6841 1.2240 1.5473 1.0460 3.0561 1.1591 1.0504 1.1121 1.2423 3.0112 1.8828 2.4512 2.9458 4.3734 5.7538 5.3098 5.8798 5.7142 6.0115 6.2454 1.0819 1.0714 1.0391 1.0380 1.0830 1.1019 1.0923 1.1019 1.0897 1.1012 1.1012 1.0919 1.0905 1.0909 1.0913 1.0929 1.0873 1.0943 1.1041 1.0940 1.0926 1.0949 1.0767 1.0776 1.0668 1.0668
0.0004 0.0005 0.0015 0.0012 0.0035 0.0093 0.0188 0.0231 0.0305 0.0104 0.0497 0.0373 0.0522 0.0640 0.0268 0.1379 0.1078 0.1520 0.1076 0.1645 0.2345 0.2387 0.3024 0.1857 0.3143 0.1198 0.1464 0.0932 0.3093 0.3830 0.3153 0.1124 0.3901 0.3364 0.4502 0.5077 0.4566 0.4361 0.4355 0.6246 0.5497 0.3316 0.9018 0.6506 1.2758 1.0317 1.0319 1.1084 0.8511 1.0081 1.4793 1.4044 1.0675 1.0030 1.6966 1.6491 1.2285 0.8900 1.9090 1.6108 1.6147 1.0265 1.6820 1.5298 1.6296 0.7423 0.9600 1.1239 1.2510 0.8947 1.0205 1.3368 0.9311 1.5220 1.6071 1.7612 0.9523 2.2003 0.8832 0.9410 0.9361 1.0112 1.2002 2.1640 1.1863 3.3042 2.1203 1.1266 1.3178 2.1519 2.0380 1.9205 1.6790 1.7180 1.3798 3.0860 2.4926 1.7305 3.3106 1.7196 1.5834 1.7545 2.1022 1.9102 2.2926 2.0043 1.5118 1.8817 2.1520 4.3861 2.2441 1.6321 1.8405 1.9420 2.7568 4.3813 1.7598 1.9792 2.3187 1.9543 2.0316 3.0227 2.2345 2.4626 1.8319 3.9032 1.7901 2.3766 1.6294 4.7701 1.8374 1.6654 1.7697 1.9803 4.8747 3.0649 4.0812 5.0199 8.0633 10.7470 10.1024 11.2596 11.1610 11.8335 12.3508 6.2177 6.4296 6.2667 6.2757 6.5599 6.8500 6.8060 6.8681 6.8123 6.9875 6.9976 7.2338 7.2280 7.2414 7.2692 7.3061 7.2848 7.3708 7.5123 7.4739 7.4905 7.5460 9.2596 9.5248 10.6400 10.6416
0.4024 0.3111 0.0292 0.0214 0.6751 0.3673 0.6809 0.9884 4.1995 0.0523 2.1052 1.5709 0.1186 1.0091 0.3956 0.1847 0.8151 8.4801 0.8973 6.1152 2.2247 6.1021 0.2545 3.1315 5.8134 6.4627 4.2637 230.8516 13.3906 30.3518 14.3559 90.5179 0.5792 1.8900 5.9339 1.2451 3.3448 0.1612 6.5072 2.4598 6.0704 85.1537 18.1469 4.7437 3.6628 4.2870 14.5443 13.4447 0.7577 48.6517 165.6245 161.8295 38.1481 8.4056 119.4029 31.0363 29.1127 33.4401 2.5909 13.3057 2.7328 14.0124 13.4822 3.5806 5.4931 19.4019 44.3181 35.2828 5.0470 66.9639 59.6257 20.2938 35.6369 22.5051 36.4493 59.2415 2.7572 38.5850 0.8857 1.5353 0.6426 23.1066 19.8422 5.0877 1.5474 6.7997 4.9537 4.1226 0.0197 14.7753 134.1613 11.4367 11.2924 6.8085 28.1156 102.8304 6.9816 151.4549 321.1625 27.5347 10.1551 27.7505 2.3892 51.0632 35.0699 13.4873 171.1185 116.8074 107.7979 29.3669 112.6722 13.7117 42.4444 28.5773 42.7077 157.5399 5.7507 39.3220 113.6692 7.4060 3.8699 59.2207 21.0906 49.0558 2.4196 9.9552 0.4848 44.3990 0.2061 94.2722 2.9359 11.9527 3.4246 37.7024 331.6108 126.3679 65.5502 87.2234 18.3310 6.7393 272.3745 11.5996 19.1084 210.1485 15.5532 24.3194 25.9596 13.7432 58.8594 17.0580 13.1933 25.8222 46.9979 45.1810 46.0687 5.0439 22.0291 20.0500 19.7383 18.7561 9.9506 11.6153 7.5998 20.6146 1.9948 3.7062 0.6828 50.5289 40.9097 115.7959 100.9723
0.6853 1.0505 2.3339 5.7540 4.0370 3.6555 1.0568 1.7129 1.5952 0.1653 1.4908 1.2189 1.1328 1.4545 0.6796 1.5925 1.9963 0.5851 3.2497 1.1846 1.8324 1.5981 3.4466 0.8735 2.5554 1.9731 4.0185 3.4022 5.3544 0.2104 2.4700 1.0966 3.5704 0.9650 2.5308 3.2271 1.3855 0.9801 0.9018 1.1011 0.8027 9.1041 3.6953 1.3858 3.4853 4.3184 3.8973 3.9854 2.3128 3.8040 10.2560 10.6301 4.4420 0.0933 3.9981 3.2034 0.7975 3.7556 13.7928 13.3631 14.2565 3.0964 1.8621 2.2069 2.2470 2.4977 5.2878 29.3582 7.6045 3.1526 9.4005 1.5764 3.8947 6.3739 2.7885 3.3748 0.7291 4.3172 1.3211 0.5392 0.5644 3.8910 2.5942 5.3380 0.7312 4.0771 1.5477 1.3501 0.1428 3.5993 15.6687 9.2969 11.4372 3.8639 14.5900 4.3252 6.6461 5.4305 29.9470 19.7704 1.8784 14.3284 0.6702 26.6772 7.6572 0.7462 0.9028 5.1624 11.9306 25.5648 9.8405 9.9337 3.3004 10.4473 2.2582 3.5277 2.7648 1.4256 6.9798 3.4423 1.5535 6.1667 9.7164 24.7081 8.2916 1.5882 20.2965 12.3285 27.4277 0.9694 11.1410 9.7474 9.2312 6.4419 32.3073 11.9118 3.4073 1.8488 30.7652 11.9063 109.9530 25.8086 58.8001 60.7258 43.9669 60.1970 85.3317 26.7421 244.9281 16.7466 32.6955 95.0752 123.1372 44.4522 1.2351 103.1024 36.4102 81.5072 82.3716 110.4180 115.3557 98.9726 90.3775 101.7071 95.9325 65.3462 74.1623 52.9373 88.9884 94.0125 117.7478
0.7405 0.7487 0.6124 0.7500 0.7499 0.7249 0.7390 0.7261 0.6706 0.7449 0.7005 0.6992 0.5703 0.6498 0.5888 0.3319 0.7312 0.5751 0.7170 0.7472 0.3562 0.2798 0.7183 0.5455 0.5563 0.2896 0.2233 0.7466 0.7370 0.7141 0.5957 0.6220 0.1825 0.7474 0.7443 0.4415 0.2856 0.7435 0.6665 0.1633 0.4616 0.3587 0.7314 0.5022 0.2880 0.1856 0.1979 0.4490 0.6008 0.3101 0.1875 0.2556 0.3838 0.7386 0.7462 0.6683 0.6921 0.6898 0.1009 0.2917 0.2351 0.1417 0.7034 0.5260 0.4244 0.6898 0.1484 0.0915 0.1666 0.7485 0.1068 0.3201 0.2767 0.2580 0.7072 0.7491 0.5666 0.1341 0.7418 0.4818 0.5152 0.5066 0.7128 0.2328 0.1712 0.1867 0.1686 0.7313 0.7281 0.5914 0.4039 0.5125 0.7467 0.4434 0.2236 0.2937 0.3832 0.3131 0.2156 0.1581 0.7436 0.3680 0.6742 0.1756 0.4848 0.7239 0.5779 0.6176 0.1015 0.1240 0.3742 0.3576 0.4689 0.2854 0.2453 0.2887 0.3769 0.2360 0.1725 0.6435 0.6348 0.3623 0.4832 0.5455 0.7099 0.7495 0.4111 0.4390 0.7494 0.1118 0.7248 0.7098 0.7069 0.6143 0.4209 0.1584 0.6286 0.5849 0.5318 0.4084 0.5156 0.7224 0.5654 0.5023 0.2228 0.1942 0.1815 0.1045 0.0266 0.6585 0.7152 0.2245 0.7180 0.6388 0.4776 0.7433 0.2814 0.4460 0.3630 0.3468 0.3107 0.5918 0.1503 0.1411 0.2370 0.1845 0.2355 0.2182 0.2035 0.3853 0.2283
0.8509 0.8563 0.7597 0.8571 0.8571 0.8405 0.8499 0.8413 0.8028 0.8538 0.8238 0.8230 0.7264 0.7878 0.7412 0.4984 0.8448 0.7302 0.8352 0.8553 0.5253 0.4372 0.8361 0.7059 0.7149 0.4491 0.3650 0.8549 0.8486 0.8332 0.7466 0.7669 0.3086 0.8555 0.8534 0.6126 0.4443 0.8529 0.7999 0.2807 0.6317 0.5280 0.8448 0.6686 0.4472 0.3131 0.3304 0.6197 0.7507 0.4734 0.3158 0.4071 0.5547 0.8497 0.8547 0.8012 0.8181 0.8164 0.1833 0.4517 0.3808 0.2482 0.8259 0.6894 0.5959 0.8164 0.2585 0.1677 0.2856 0.8562 0.1930 0.4849 0.4335 0.4101 0.8285 0.8565 0.7234 0.2366 0.8518 0.6503 0.6801 0.6725 0.8323 0.3777 0.2924 0.3146 0.2885 0.8448 0.8427 0.7432 0.5753 0.6777 0.8550 0.6143 0.3655 0.4540 0.5541 0.4769 0.3547 0.2730 0.8529 0.5380 0.8054 0.2987 0.6530 0.8398 0.7325 0.7636 0.1843 0.2207 0.5446 0.5268 0.6384 0.4440 0.3939 0.4481 0.5475 0.3818 0.2943 0.7831 0.7766 0.5319 0.6515 0.7059 0.8303 0.8568 0.5826 0.6101 0.8567 0.2012 0.8405 0.8303 0.8283 0.7611 0.5924 0.2734 0.7720 0.7381 0.6943 0.5799 0.6804 0.8388 0.7224 0.6687 0.3644 0.3252 0.3072 0.1892 0.0519 0.7941 0.8340 0.3666 0.8358 0.7796 0.6464 0.8527 0.4392 0.6169 0.5327 0.5150 0.4741 0.7435 0.2613 0.2473 0.3832 0.3115 0.3812 0.3582 0.3382 0.5562 0.3718
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 7 16 8 8 6 6 6 6 6 6 6 1 6 6 6 6 1 6 1 7 6 6 6 6 6 6 8 8 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 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 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
8029.2723 30687.8830 34306.1423
0.99989 0.01424 -0.00445 -0.01421 0.99988 0.00584 0.00453 -0.00577 0.99997
1
0.01079 0.00282 0.00252
0.22477 0.05881 0.05261
14.90 18.24 30.11 33.29 49.14 73.35 109.13 131.43 148.16 185.04 185.89 188.33 233.83 247.99 263.55 272.34 289.17 309.10 345.68 361.14 376.99 423.64 440.24 463.52 469.02 491.80 492.38 514.53 530.81 544.74 561.00 575.19 597.89 611.46 655.90 660.67 685.36 708.77 721.78 742.35 757.76 782.53 785.92 798.45 832.75 847.55 862.22 891.13 892.08 926.37 951.35 994.92 1010.83 1025.68 1051.56 1110.14 1128.29 1157.52 1160.64 1164.80 1170.32 1181.59 1211.38 1212.52 1264.95 1295.23 1320.31 1330.93 1334.33 1347.96 1382.84 1406.23 1435.66 1450.85 1468.13 1510.16 1513.86 1543.60 1559.02 1563.82 1569.65 1570.37 1576.82 1590.69 1600.10 1634.35 1656.82 1662.68 1700.61 1715.75 1729.05 1743.88 1763.73 1779.05 1779.43 1782.76 1793.27 1795.04 1816.20 1852.13 1858.90 1871.17 1884.34 1903.93 1912.03 1917.76 1921.15 1945.53 1972.44 1987.88 2024.14 2034.48 2059.66 2064.85 2076.37 2093.93 2104.00 2123.19 2124.07 2145.01 2182.88 2197.80 2214.17 2239.35 2251.04 2260.36 2266.80 2323.06 2339.48 2341.77 2360.02 2360.26 2364.49 2366.55 2384.91 2391.53 2418.64 2446.87 2545.16 2561.74 2585.48 2593.87 2619.64 2629.87 2635.94 4493.53 4591.78 4603.14 4609.03 4613.29 4673.50 4678.97 4679.64 4686.69 4721.57 4725.02 4824.67 4825.82 4829.41 4837.70 4846.46 4851.81 4864.82 4889.34 4899.26 4907.92 4920.91 5496.94 5572.78 5919.71 5920.21
0.511277
0.538889
0.539833
0.449873
-1804.972910
-1804.945298
-1804.944353
-1805.034313
3.017273D-04
MUNgauss
RevisionA2.0
retrievium
26-Dec-2020
DUDE Cc1ccc(cc1C)NS(=O)(=O)c2ccc3c(c2)[C@@H]4C=CC[C@H]4[C@@H](N3)c5ccc(cc5O)O C13639560
RHF
6-31G(d)
(6D,10F)
C1
462.161329
|X|Y|Z|
57.823648 123.550250 37.473621
64.450297
27
|36.858105|
|12.604209|36.858105|
|7.577863|13.731774|36.858105|
|5.009330|7.854570|13.752732|36.858105|
|4.425524|6.819696|7.985273|13.779750|36.858105|
|5.015573|7.931121|6.951755|7.957081|13.721063|36.858105|
|7.513202|13.607997|7.944962|6.816140|7.868564|13.742530|36.858105|
|6.435641|7.513834|5.018782|4.423921|5.015578|7.595064|12.602948|36.858105|
|3.326001|4.518038|5.156895|7.826700|13.382769|7.818436|5.125662|3.854615|53.358707|
|2.805072|3.581781|4.097603|5.662543|7.047755|5.144902|3.869816|3.108885|15.687043|388.023441|
|2.368851|2.912418|3.227531|4.173353|5.031423|4.063138|3.166725|2.674702|10.661244|94.644070|73.516695|
|2.853287|3.594172|4.383349|6.108880|6.192829|4.438007|3.610278|2.870449|10.453809|94.787882|13.561308|73.516695|
|2.781468|3.473646|3.710084|4.603340|5.722231|5.006286|3.887686|3.263484|9.405441|77.097110|13.088287|13.119631|36.858105|
|2.446394|2.957591|3.033839|3.589068|4.448058|4.255465|3.389304|3.023317|7.268332|49.659190|11.545145|8.877140|13.742026|36.858105|
|2.320685|2.720340|2.712338|3.053583|3.633436|3.679645|3.108438|2.901978|5.436700|33.762394|7.875332|6.851621|7.955247|13.817551|36.858105|
|2.449266|2.830233|2.798286|3.057114|3.503680|3.591328|3.172973|2.978871|4.912663|29.838283|6.552069|6.560369|6.845154|7.899910|13.628490|36.858105|
|2.796928|3.287416|3.318009|3.631442|4.052166|4.026805|3.586439|3.218916|5.456060|33.685109|6.804569|7.846437|7.913266|6.830960|7.861258|13.500351|36.858105|
|3.015705|3.719927|3.951239|4.634404|5.276195|4.805671|4.024999|3.378037|7.308129|49.498733|8.802078|11.445078|13.670635|7.918297|6.877300|7.918310|13.858436|36.858105|
|2.814104|3.156062|3.135042|3.237416|3.407198|3.452660|3.307126|3.053431|4.380315|25.575926|5.313147|6.362488|4.976392|4.439680|5.066682|7.739887|12.644932|7.434158|36.858105|
|3.062899|3.383048|3.221872|3.223419|3.417273|3.631778|3.602357|3.435710|4.255509|23.554278|4.929476|5.754119|4.426681|4.055309|4.639236|6.721123|9.047978|6.119961|17.422080|0.500000|
|2.869831|3.149849|3.233419|3.264709|3.230338|3.159650|3.111856|2.810683|4.082625|23.779659|4.907513|6.350711|4.184602|3.574267|3.775627|4.951690|7.183306|6.011362|12.587445|0.249893|36.858105|
|2.492217|2.642609|2.685327|2.677071|2.640096|2.607104|2.601750|2.421822|3.384401|19.529672|4.189388|5.184047|3.322489|2.983093|3.215864|4.116069|5.194322|4.347529|8.186352|0.187649|14.413784|36.858105|
|2.234931|2.363219|2.349912|2.361893|2.400318|2.421667|2.397952|2.298914|3.131059|18.022252|3.970898|4.603687|3.141593|2.977210|3.382009|4.464588|5.083290|3.948428|7.884506|0.189439|8.076372|12.550022|36.858105|
|2.310864|2.520826|2.504559|2.585151|2.712962|2.744532|2.635630|2.509275|3.601050|21.204247|4.646656|5.250256|3.966440|3.839190|4.626542|6.894891|7.700004|5.134091|12.418655|0.246466|8.082431|8.114535|12.422272|36.858105|
|2.152767|2.369271|2.403810|2.531249|2.652021|2.615746|2.464860|2.312228|3.613328|22.048253|4.889221|5.505246|4.130093|4.010966|4.775929|6.772359|7.359970|5.225166|8.990708|0.175707|7.041317|7.020469|8.973238|17.523282|0.500000|
|2.169165|2.356642|2.289519|2.363629|2.546011|2.650005|2.535382|2.494941|3.413757|19.654575|4.436217|4.675568|3.685886|3.857838|5.035505|7.514989|6.403356|4.385218|7.608151|0.199944|5.116767|5.054577|7.169989|12.502906|0.248949|36.858105|
|2.258974|2.416916|2.299509|2.328020|2.501664|2.665465|2.610743|2.634119|3.284319|18.314865|4.119389|4.358565|3.344230|3.459382|4.361040|6.089574|5.503483|3.954410|6.846027|0.212922|4.804226|4.787631|6.634212|8.917410|0.175317|17.595968|0.500000|
|2.228327|2.487276|2.418818|2.561244|2.857746|2.987921|2.755393|2.691519|3.928387|22.916151|5.210829|5.212455|4.585547|5.203845|7.938402|13.890691|7.880255|5.202128|6.918954|0.179963|4.532442|4.102138|4.947080|7.932969|0.199432|12.991462|0.253299|53.358707|
|1.850566|1.984030|1.942274|2.006030|2.140393|2.203699|2.112523|2.091781|2.914168|16.813111|3.914940|4.026394|3.008880|3.210088|4.061999|5.194434|4.430023|3.388025|4.912572|0.128373|3.892794|4.106604|5.823632|7.490011|0.193653|12.527848|0.249279|10.568557|36.858105|
|1.705190|1.841574|1.828909|1.916774|2.047497|2.071623|1.955822|1.913548|2.850458|16.795547|3.997593|4.014467|2.977507|3.241531|4.070969|4.839862|4.050601|3.238461|4.153291|0.104468|3.435845|3.570277|4.644270|5.840200|0.178625|7.498540|0.156235|8.835873|13.743456|36.858105|
|1.519481|1.624444|1.615575|1.685814|1.786443|1.803050|1.713329|1.685456|2.492025|14.539218|3.516979|3.499464|2.478636|2.683353|3.222973|3.604078|3.135725|2.637407|3.217945|0.082810|2.812047|2.971702|3.724924|4.213491|0.126738|4.976155|0.116428|6.072967|7.835126|13.754150|36.858105|
|1.456029|1.536246|1.515894|1.562054|1.644464|1.674325|1.613796|1.606398|2.265790|12.965671|3.123440|3.138106|2.172401|2.319590|2.737411|3.066758|2.739590|2.324168|2.898214|0.076824|2.582419|2.784257|3.519554|3.728220|0.106093|4.406713|0.110860|5.149443|6.797599|7.986415|13.755840|36.858105|
|1.540293|1.612399|1.574959|1.605323|1.687092|1.737318|1.694440|1.703726|2.291385|12.938467|3.075509|3.135635|2.177922|2.300951|2.725954|3.140775|2.839318|2.370353|3.114286|0.084746|2.753899|3.012261|3.954035|4.057967|0.108748|4.985239|0.132871|5.418114|7.853962|6.928981|7.935100|13.748038|36.858105|
|1.733888|1.823658|1.770690|1.801480|1.902433|1.973830|1.927408|1.939280|2.562537|14.467602|3.385830|3.493697|2.496187|2.627986|3.187840|3.863802|3.466646|2.780383|3.934536|0.108248|3.329714|3.637086|5.097377|5.437318|0.136609|7.493919|0.203041|7.110826|13.637134|8.026498|6.878352|7.947959|13.765398|36.858105|
|1.832000|1.900483|1.819981|1.822472|1.915252|2.014916|2.004847|2.047784|2.533538|14.021871|3.245844|3.398132|2.397305|2.481284|2.957499|3.603417|3.352368|2.701916|3.958136|0.115398|3.385809|3.725888|5.194020|5.142766|0.120637|6.759174|0.225267|6.412175|8.089392|5.288807|4.622455|5.238269|8.014176|14.093095|73.516695|
|1.320983|1.385712|1.369903|1.408890|1.475957|1.498739|1.448872|1.444875|2.037251|11.588001|2.817357|2.815439|1.898663|2.018958|2.325538|2.534443|2.301365|2.005624|2.411592|0.064355|2.203844|2.371146|2.880035|2.968345|0.084710|3.360315|0.086984|4.081632|4.591690|5.233229|7.940914|14.136624|8.169894|5.286114|7.192266|73.516695|
|17.537823|8.812701|5.883444|4.286755|3.955279|4.574508|6.664026|6.503399|4.176162|18.209408|3.938084|4.551768|2.518657|2.264645|2.152449|2.238167|2.490933|2.662290|2.481714|0.074885|2.490924|2.201035|2.012418|2.084743|0.054168|1.991624|0.057741|2.798289|1.719857|1.591127|1.428247|1.373744|1.451223|1.622248|3.046463|2.227509|0.500000|
|17.536217|8.811833|5.885769|4.281194|3.953201|4.575951|6.654851|6.489197|4.166687|18.951894|4.012951|4.792625|2.745176|2.439312|2.366223|2.549201|2.916648|3.046745|3.024147|0.093957|3.077657|2.686529|2.415601|2.472746|0.062939|2.324296|0.068282|3.202958|1.966602|1.787795|1.587736|1.530088|1.634487|1.853898|3.528630|2.458579|0.302669|0.500000|
|17.585837|8.858404|7.320131|4.778278|3.979901|4.184629|5.556474|4.726132|4.192106|18.923729|4.009779|4.956245|2.594980|2.268604|2.146971|2.269766|2.606874|2.824987|2.652772|0.078712|2.790995|2.449421|2.163813|2.201718|0.057451|2.038994|0.058549|2.820575|1.757232|1.628526|1.459208|1.399761|1.476100|1.651395|3.091308|2.266777|0.302082|0.302072|0.500000|
|7.060081|8.941479|17.706716|8.971207|5.678036|4.991931|5.648130|4.085919|5.693332|25.254645|5.109993|7.043079|3.215320|2.664629|2.414354|2.510241|2.967267|3.461529|2.885632|0.081640|3.083034|2.610752|2.255255|2.349058|0.062917|2.126597|0.059289|3.003453|1.826767|1.724761|1.535591|1.447418|1.502878|1.678850|3.070710|2.337087|0.153129|0.153146|0.226965|0.500000|
|4.089107|5.607845|8.880006|17.767534|8.945143|5.658788|4.926341|3.542080|9.779534|41.761531|7.751523|12.849361|4.408319|3.418768|2.883235|2.867431|3.394581|4.370145|3.033020|0.081787|3.131076|2.596915|2.274848|2.471890|0.068455|2.237078|0.060494|3.280611|1.925296|1.862678|1.648121|1.521805|1.551684|1.727597|3.080224|2.450263|0.099420|0.099239|0.113734|0.215441|0.500000|
|4.084062|5.640460|4.991151|5.661990|8.940898|17.695481|8.935187|7.074880|9.813172|35.427326|7.399699|7.180629|5.128932|4.703957|4.070162|3.816139|4.046196|4.658416|3.377017|0.099054|2.978435|2.491272|2.376996|2.742371|0.072647|2.730809|0.076309|4.311848|2.274800|2.143747|1.862419|1.724595|1.785994|2.029715|3.666720|2.740025|0.107523|0.107675|0.096056|0.108157|0.124540|0.500000|
|6.516714|6.673543|4.580980|3.951455|4.286537|5.894720|8.817262|17.541301|4.608898|20.450104|4.391372|4.812477|3.116811|2.893335|2.860595|3.036938|3.310475|3.352018|3.271327|0.105707|3.013505|2.610016|2.481949|2.675085|0.067220|2.658478|0.079566|3.815551|2.207447|1.986719|1.744671|1.675064|1.797182|2.063419|3.937791|2.668547|0.173940|0.211615|0.133263|0.107709|0.090044|0.153514|0.500000|
|6.487034|6.657913|4.577042|3.957067|4.292832|5.896186|8.819723|17.539581|4.626917|19.545319|4.298287|4.572213|2.799016|2.616383|2.506559|2.548552|2.724533|2.860717|2.613533|0.080443|2.456688|2.158344|2.050415|2.202294|0.056845|2.190700|0.064105|3.181129|1.874624|1.727203|1.539824|1.476198|1.561832|1.757440|3.298427|2.380719|0.211034|0.172611|0.132889|0.107623|0.090216|0.153273|0.302685|0.500000|
|4.725645|5.554359|4.186586|3.977412|4.781192|7.335611|8.850000|17.585036|5.307148|22.423075|4.920861|5.005604|3.379468|3.245430|3.137692|3.147990|3.279149|3.395767|3.028517|0.094418|2.702769|2.340505|2.269530|2.524560|0.064776|2.575043|0.075484|3.873084|2.161144|1.981594|1.742179|1.655582|1.752032|1.995042|3.725276|2.642970|0.133031|0.132955|0.103903|0.096091|0.090615|0.227624|0.302047|0.302006|0.500000|
|3.064933|4.032859|4.317958|5.847648|9.232376|7.267527|4.785350|3.812583|25.947652|61.282340|13.665100|10.187859|6.136393|5.385023|4.022258|3.496244|3.687377|4.651117|2.964399|0.080954|2.708037|2.286066|2.160081|2.493981|0.069366|2.426524|0.065090|3.853332|2.090604|2.052455|1.803082|1.640972|1.655980|1.844197|3.235837|2.630229|0.080568|0.078981|0.078023|0.099164|0.148362|0.215804|0.091640|0.094267|0.111484|0.500000|
|2.270046|2.727033|2.804899|3.336389|4.147559|3.938346|3.124056|2.813110|7.163989|47.339921|13.309646|8.200891|8.921709|17.745145|8.945675|5.629958|4.932499|5.637999|3.551396|0.092046|2.984355|2.559475|2.559148|3.180744|0.092472|3.241719|0.082046|5.728337|2.814777|2.890966|2.466000|2.144587|2.106889|2.357046|3.952490|3.369639|0.059226|0.062207|0.058660|0.068827|0.089431|0.123170|0.073631|0.068898|0.084635|0.157765|0.500000|
|2.098590|2.415289|2.386326|2.649191|3.117308|3.202126|2.756470|2.645885|4.664415|27.891721|6.904795|5.754007|5.654882|8.948005|17.704634|8.883260|5.604499|4.953405|4.136507|0.108424|3.194714|2.828839|3.046835|4.035347|0.115517|4.667582|0.113778|9.858810|4.030923|4.157394|3.355064|2.835069|2.785652|3.200409|5.199695|4.297715|0.054798|0.059481|0.054014|0.059560|0.069825|0.099634|0.072424|0.064470|0.080403|0.098510|0.215934|0.500000|
|3.289978|4.098872|4.580083|5.394221|5.606883|4.826684|4.182943|3.383637|7.274422|47.369673|8.131280|13.084661|8.929526|5.649127|4.957405|5.632261|8.965954|17.755096|6.797724|0.158319|6.617027|4.581387|3.866591|4.652789|0.130417|3.818403|0.098089|5.715145|3.027326|2.880813|2.399052|2.147258|2.199602|2.554632|4.475630|3.329886|0.078905|0.091509|0.087169|0.112660|0.143926|0.121804|0.093636|0.080297|0.091231|0.122594|0.124294|0.107587|0.500000|
|3.179975|3.534221|3.754486|3.765798|3.576745|3.398445|3.367403|2.935891|4.417369|25.536414|5.129207|7.135880|4.272711|3.486108|3.499775|4.321325|6.242206|6.137654|8.289864|0.190913|17.729146|8.938833|5.609472|5.629187|0.146249|4.048683|0.107474|5.184686|3.214563|2.922195|2.454134|2.262571|2.384697|2.806552|5.079304|3.497041|0.075174|0.093501|0.087267|0.100682|0.101095|0.086313|0.086601|0.071446|0.076901|0.079552|0.081773|0.082126|0.214498|0.500000|
|2.385635|2.482258|2.545646|2.507606|2.422241|2.372866|2.394375|2.229020|3.099183|17.721187|3.837692|4.786936|2.892054|2.596925|2.741571|3.354112|4.085639|3.642310|5.656876|0.139312|8.945966|17.717095|8.331722|5.649063|0.145864|3.987403|0.106919|4.542580|3.453294|3.086508|2.668821|2.541805|2.731841|3.181940|5.822791|3.934531|0.058643|0.071174|0.066282|0.070211|0.068372|0.062521|0.066564|0.055978|0.059343|0.058124|0.063144|0.068042|0.109156|0.206740|0.500000|
|1.990718|2.094838|2.099767|2.122509|2.150558|2.150713|2.118893|2.035540|2.846008|16.493536|3.703996|4.228266|2.815150|2.708044|3.059378|3.871479|4.200488|3.406457|5.678713|0.137762|5.929436|8.707538|17.564040|8.681906|0.222777|6.059088|0.150981|5.896946|5.834871|4.908390|4.084303|3.894461|4.314044|5.307836|9.050711|5.656389|0.050271|0.059180|0.053935|0.056427|0.057464|0.058884|0.060426|0.051034|0.056034|0.054838|0.065788|0.078252|0.092634|0.126103|0.201669|0.500000|
|2.256242|2.341521|2.281734|2.253499|2.292789|2.359966|2.381841|2.335153|2.953326|16.563004|3.668675|4.188051|2.845862|2.729147|3.104909|4.018749|4.422572|3.496803|6.576939|0.185116|6.440676|8.818065|17.492128|8.700633|0.174514|6.718458|0.200702|6.242464|5.535550|4.205374|3.474924|3.434975|4.053777|5.346930|10.887013|5.036463|0.056683|0.068765|0.060373|0.060847|0.059660|0.064532|0.071161|0.057999|0.063949|0.057027|0.065893|0.079016|0.095177|0.134236|0.191163|0.302395|0.500000|
|2.057789|2.282908|2.211068|2.343215|2.629950|2.766452|2.545747|2.526753|3.664043|21.117588|4.959637|4.739989|4.068773|4.867401|7.494792|9.412723|5.782896|4.303012|5.087336|0.137297|3.666114|3.406075|4.064134|5.779377|0.152747|9.050327|0.203781|26.078777|7.360672|6.625905|4.696096|3.958751|4.089063|5.180448|8.076715|5.583825|0.053406|0.060055|0.053123|0.056133|0.061420|0.082851|0.072463|0.061605|0.075262|0.074773|0.114845|0.225834|0.098437|0.088336|0.079599|0.103154|0.107557|0.500000|
|1.752739|1.918782|1.924277|2.047010|2.202502|2.201662|2.044451|1.972638|3.115709|18.817003|4.501621|4.462410|3.409886|3.779603|4.836045|5.659090|4.572775|3.660921|4.389296|0.106560|3.582757|3.588628|4.426509|5.918013|0.198409|6.988176|0.141765|9.677121|8.971644|17.718016|8.978234|5.679294|4.981095|5.686462|7.573180|7.503479|0.045316|0.050651|0.046490|0.050186|0.055525|0.063431|0.056330|0.049271|0.056865|0.062232|0.092699|0.136379|0.088545|0.085394|0.085615|0.126469|0.107764|0.197875|0.500000|
|1.438899|1.542686|1.545148|1.622988|1.718662|1.719459|1.623752|1.588358|2.423556|14.246574|3.496568|3.430377|2.393121|2.603072|3.064010|3.297083|2.887240|2.497241|2.885354|0.073771|2.567902|2.681950|3.221426|3.620799|0.111708|4.068656|0.096400|5.269755|5.602443|8.894003|17.701777|8.886568|5.636376|4.953607|6.516257|12.678240|0.037667|0.041471|0.038505|0.040878|0.044380|0.049346|0.045309|0.040489|0.045618|0.048826|0.067497|0.089405|0.063282|0.063351|0.067824|0.097764|0.082754|0.113678|0.216335|0.500000|
|1.468019|1.521733|1.480976|1.498543|1.566782|1.618564|1.592498|1.612644|2.116683|11.822244|2.814056|2.875713|1.958096|2.053576|2.389320|2.712571|2.497181|2.122498|2.748014|0.076015|2.484606|2.728954|3.483058|3.438574|0.091183|4.063566|0.113364|4.535692|5.597515|4.980594|5.655485|8.956252|17.711137|8.872992|12.829361|13.359814|0.038584|0.043355|0.039159|0.039422|0.040221|0.046109|0.047382|0.041347|0.045939|0.042546|0.052668|0.067740|0.055322|0.060535|0.070103|0.104973|0.101998|0.094835|0.107994|0.124214|0.500000|
|1.714981|1.761963|1.686143|1.680692|1.756992|1.847410|1.849097|1.899370|2.323500|12.772421|2.976682|3.105948|2.142413|2.213330|2.590322|3.060700|2.875672|2.384144|3.333626|0.097123|2.955289|3.265990|4.333701|4.139618|0.100597|5.062739|0.162060|5.225562|6.033466|4.455007|4.187612|5.030126|7.903916|10.004405|35.751367|7.287206|0.044831|0.051563|0.045386|0.044694|0.044500|0.052449|0.057009|0.048274|0.053877|0.046487|0.055801|0.071732|0.062353|0.070727|0.082185|0.121476|0.141154|0.105005|0.101238|0.094308|0.234142|0.500000|
|1.281032|1.349015|1.340604|1.386310|1.452983|1.466572|1.409809|1.398672|2.020371|11.562965|2.833715|2.808699|1.884346|2.011234|2.300972|2.468239|2.237707|1.971367|2.307110|0.061008|2.117609|2.258474|2.690516|2.805922|0.081708|3.122138|0.079706|3.901949|4.142869|4.988586|7.780885|10.018383|6.071273|4.436260|6.166223|35.753336|0.033777|0.037069|0.034403|0.035753|0.037835|0.041916|0.040134|0.036059|0.040003|0.040803|0.052809|0.066753|0.051102|0.052883|0.058734|0.082391|0.072372|0.083659|0.116918|0.228849|0.152657|0.095929|0.500000|
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