Version2.1
2021-01-08T06:21:15Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
03-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1c(c2c(n1S(=O)(=O)c3ccccc3)-c4c(c(=O)cc[nH]4)C(=O)CC2)c5ccccc5O C39458484
RHF
6-31G(d)
(6D,7F)
Cc1c(c2c(n1S(=O)(=O)c3ccccc3)-c4c(c(=O)cc[nH]4)C(=O)CC2)c5ccccc5O
C01[X(C25H20N2O5S1)]
153
C1
539
Oc1ccccc1c1c2CCC(=O)c3c(-c2n(c1C)S(=O)(=O)c1ccccc1)[nH]ccc3=O
Oc1ccccc1c1c2CCC(=O)c3c(-c2n(c1C)S(=O)(=O)c1ccccc1)[nH]ccc3=O
Cc1n(c2c(CCC(=O)C3=C2NC=CC3=O)c1c4ccccc4O)[S](=O)(=O)c5ccccc5
InChIKey=RCEOJWGXCPPMRI-UHFFFAOYSA-N
InChI=1S/C25H20N2O5S/c1-15-22(17-9-5-6-10-19(17)28)18-11-12-20(29)23-21(30)13-14-26-24(23)25(18)27(15)33(31,32)16-7-3-2-4-8-16/h2-10,13-14,28H,11-12H2,1H3,(H,26,30)
InChI=1/C25H20N2O5S/c1-15-22(17-9-5-6-10-19(17)28)18-11-12-20(29)23-21(30)13-14-26-24(23)25(18)27(15)33(31,32)16-7-3-2-4-8-16/h2-10,13-14,28H,11-12H2,1H3,(H,26,30)/f/h26H
Cc1c(c2c(n1S(=O)(=O)c3ccccc3)-c4c(c(=O)cc[nH]4)C(=O)CC2)c5ccccc5O
C01[X(C25H20N2O5S1)]
153
C01
539
Oc1ccccc1c1c2CCC(=O)c3c(-c2n(c1C)S(=O)(=O)c1ccccc1)[nH]ccc3=O
O=C1CC[C]2=C(C3=C1[C](=O)[CH]=CN3)N(C(=[C]2[C]1[CH][CH][CH][CH][C]1O)C)S(=O)(=O)[C]1[CH][CH][CH][CH][CH]1
Cc1n(c2c(CCC(=O)C3=C2NC=CC3=O)c1[C]4[CH][CH][CH][CH][C]4O)[S](=O)(=O)[C]5[CH][CH][CH][CH][CH]5
InChIKey=RCEOJWGXCPPMRI-UHFFFAOYSA-N
InChI=1S/C25H20N2O5S/c1-15-22(17-9-5-6-10-19(17)28)18-11-12-20(29)23-21(30)13-14-26-24(23)25(18)27(15)33(31,32)16-7-3-2-4-8-16/h2-10,13-14,28H,11-12H2,1H3,(H,26,30)
InChI=1/C25H20N2O5S/c1-15-22(17-9-5-6-10-19(17)28)18-11-12-20(29)23-21(30)13-14-26-24(23)25(18)27(15)33(31,32)16-7-3-2-4-8-16/h2-10,13-14,28H,11-12H2,1H3,(H,26,30)/f/h26H
3709.9336054465
-1838.987067
1-A
12948.5075
120
419
539
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.07534 0.09683 0.11440 0.12393 0.13560 0.14400 0.15158 0.17997 0.20105 0.21240 0.22296 0.22756 0.23364 0.24648 0.25811 0.26587 0.26918 0.27572 0.27986 0.28563 0.28878 0.29378 0.30028 0.30374 0.30803 0.30945 0.32003 0.32285 0.32607 0.32681 0.33516 0.33850 0.34515 0.35005 0.35572 0.36636 0.37241 0.38524 0.39061 0.39888 0.41475 0.41891 0.43135 0.43337 0.44259 0.44585 0.45299 0.46052 0.47347 0.48143 0.48570 0.48891 0.49510 0.50883 0.51015 0.52767 0.54269 0.54998 0.55240 0.56745 0.56846 0.57812 0.59257 0.61016 0.63389 0.64650 0.65417 0.67070 0.68923 0.69330 0.70041 0.70303 0.71464 0.71771 0.72441 0.73158 0.73325 0.73867 0.74480 0.74710 0.75488 0.76431 0.76908 0.77249 0.78178 0.78720 0.79150 0.79816 0.80106 0.80858 0.80892 0.81464 0.81784 0.82093 0.82381 0.82759 0.83187 0.83522 0.84031 0.84830 0.85190 0.85505 0.85943 0.86724 0.87124 0.87752 0.88386 0.89043 0.89794 0.90524 0.91317 0.92617 0.92865 0.93274 0.94106 0.94903 0.95579 0.96992 0.97479 0.98374 0.98416 0.99213 0.99497 1.00239 1.00657 1.02032 1.02436 1.03026 1.04616 1.05005 1.06171 1.06367 1.07731 1.07806 1.08271 1.09095 1.09360 1.09727 1.10071 1.10318 1.11156 1.11948 1.12498 1.13049 1.13723 1.14235 1.14628 1.15253 1.15816 1.16306 1.16379 1.16951 1.17088 1.17657 1.18033 1.18371 1.19615 1.19759 1.20199 1.21024 1.21486 1.22132 1.22769 1.23494 1.24383 1.25797 1.26639 1.27079 1.27346 1.28403 1.28891 1.29593 1.30116 1.31114 1.31923 1.32355 1.32936 1.33884 1.34681 1.36699 1.36875 1.37631 1.38710 1.38986 1.39522 1.40357 1.41704 1.42631 1.43559 1.43669 1.45231 1.46518 1.46677 1.47084 1.48224 1.48857 1.49561 1.49882 1.51219 1.52400 1.53763 1.54379 1.54740 1.56259 1.56741 1.57396 1.58135 1.61015 1.61812 1.62800 1.63892 1.64359 1.65068 1.66317 1.66827 1.68447 1.68734 1.69687 1.70559 1.71512 1.71895 1.72189 1.73405 1.74001 1.74317 1.74756 1.75245 1.75689 1.76011 1.76959 1.79810 1.81202 1.82326 1.83127 1.84008 1.87159 1.88694 1.91037 1.93484 1.94322 1.95542 1.96053 1.97953 1.98504 2.00639 2.01556 2.02828 2.03188 2.04739 2.04917 2.06816 2.07484 2.07970 2.08787 2.09017 2.09391 2.10280 2.11016 2.11226 2.12267 2.13821 2.15136 2.16022 2.16668 2.17446 2.18305 2.18487 2.19253 2.20153 2.20882 2.21202 2.21962 2.22369 2.23356 2.24639 2.25900 2.26244 2.27309 2.27433 2.28678 2.29477 2.30062 2.31353 2.31683 2.32228 2.33077 2.33428 2.35583 2.36217 2.36706 2.39092 2.40453 2.41027 2.41277 2.42516 2.43731 2.44402 2.44615 2.44878 2.45485 2.46134 2.46385 2.46986 2.47592 2.48993 2.49840 2.52108 2.53971 2.54894 2.56266 2.57935 2.58390 2.59201 2.59784 2.60647 2.61068 2.61266 2.62473 2.63822 2.64193 2.64819 2.64911 2.65198 2.66340 2.67850 2.69171 2.71032 2.71942 2.72631 2.74126 2.75527 2.77811 2.80726 2.80886 2.82959 2.83464 2.86011 2.86396 2.87127 2.88660 2.90511 2.90845 2.92042 2.93899 2.95629 2.95938 2.97828 2.98549 2.98981 3.01768 3.02012 3.02474 3.04626 3.05319 3.06995 3.07781 3.08608 3.08953 3.09792 3.10605 3.11954 3.12672 3.13487 3.13979 3.15902 3.17658 3.17939 3.19642 3.21269 3.22094 3.27040 3.29605 3.31563 3.33482 3.39202 3.39890 3.41290 3.42397 3.45032 3.51627 3.53000 3.56493 3.65719 3.76919 3.82602 3.84227 4.20411 4.38889 4.43512 4.45701 4.48988 4.49915 4.52009 4.52525 4.52996 4.55638 4.57089 4.57850 4.59472 4.60006 4.63909 4.67667 4.69269 4.72418 4.75421 4.76035 4.77466 4.80031 4.80803 4.83186 4.85272 4.87841 4.94356 5.02762 5.08106 5.11706 5.16788 5.25034 5.26840
10.68147
4.0592 3.8849 -1.0653
5.7188
|XX|YY|ZZ|XY|XZ|YZ|
-205.7251 -196.1703 -197.2708 -9.5421 19.6910 24.9738
|XX|YY|ZZ|XY|XZ|YZ|
-6.0030 3.5518 2.4513 -9.5421 19.6910 24.9738
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
69.5783 123.3098 -17.8267 38.8889 25.1300 -26.9539 -6.0731 14.9186 15.5502 -86.0346
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-8424.2430 -5672.1080 -2684.5792 -148.3296 401.6860 -189.9138 251.0129 105.1184 171.5637 -2702.7079 -1904.4808 -1422.7461 197.8814 86.4426 -21.1072
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460.10929
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
11.8308 24.3739 27.2188 38.6230 54.1003 63.2093 74.2269 81.4081 91.0297 115.3362 118.8694 156.0564 179.7651 187.0887 198.0139 209.5033 219.3979 227.3419 236.3622 255.1371 290.5636 298.2552 318.3322 333.2037 339.6579 346.6861 357.3520 386.2343 411.8190 421.9951 445.2874 452.4244 462.0065 473.5353 497.6599 523.2592 533.7906 544.0053 549.6006 566.4141 577.1251 594.7933 605.9093 611.8904 632.6216 644.2005 652.9262 666.6061 671.8101 691.5542 704.4064 735.3372 748.6742 760.1228 764.5234 790.6406 816.6967 826.0649 842.7161 854.5754 856.6463 866.0499 888.0503 905.4442 926.6649 959.7147 964.6998 979.4610 1019.9204 1046.9906 1075.3343 1082.8924 1089.2908 1102.3694 1110.8172 1114.0372 1115.3749 1117.9162 1123.7127 1128.0527 1143.9067 1144.8409 1159.5767 1170.7775 1174.9621 1186.1461 1189.9336 1194.5116 1207.6248 1221.3961 1228.3060 1268.8422 1281.4196 1285.1122 1297.4110 1306.2969 1317.9035 1329.3741 1341.0334 1347.5202 1372.4732 1383.2433 1402.3646 1403.5881 1449.5887 1470.9700 1471.3716 1482.6492 1485.8638 1495.3806 1513.8123 1554.3191 1563.4138 1579.8776 1605.4872 1611.1837 1621.1391 1627.9900 1634.3427 1638.9681 1655.5790 1663.6398 1681.9470 1722.5073 1780.1607 1782.4100 1784.9000 1790.0340 1799.5010 1827.3263 1833.8290 1913.1804 2010.6530 3215.6712 3231.9574 3243.8108 3275.8760 3292.6335 3309.7227 3331.2752 3360.9789 3370.4791 3373.5073 3388.3143 3390.2660 3397.8925 3402.7772 3403.2427 3420.2556 3422.3695 3428.7489 3897.9985 4094.1759
5.9174 5.7586 5.4294 5.9149 6.3407 5.1489 5.5353 5.7583 6.0819 6.1891 3.6307 6.0103 6.0689 4.7727 5.4425 4.4048 2.7096 3.9531 1.3166 6.0621 9.1150 6.9341 4.2015 4.1865 4.7909 6.4690 5.1267 5.4401 1.0800 4.9926 5.4626 3.0819 5.2648 4.2766 5.3338 4.5243 3.7548 4.5600 3.4609 2.2029 2.8516 3.6838 5.9272 6.4250 7.5054 5.0949 5.2236 4.4435 6.3958 6.9485 2.9515 4.7812 4.7531 2.7803 4.1869 5.9787 5.4949 4.2668 4.2367 1.4834 1.3861 3.1135 3.9399 5.6420 2.2278 3.1563 1.2407 1.4592 4.1949 2.7706 1.3418 1.3754 6.1200 1.3058 3.5731 1.3190 3.1814 1.8978 1.7904 2.2928 1.3681 2.2779 2.4726 1.7537 1.8782 3.0620 1.9130 2.5502 4.0231 1.9081 2.0856 1.5741 6.2063 4.0089 1.3658 1.2240 1.9949 1.4218 1.7624 1.6357 2.1157 2.5415 2.6897 3.2343 4.2868 1.3642 1.3332 1.5146 5.0688 2.1708 3.4101 2.8319 1.8005 1.3985 1.0899 2.0940 1.4444 1.6191 1.0721 1.1070 1.9957 2.6423 4.3787 7.3130 5.5507 5.1440 3.0957 4.9801 7.7263 6.2826 5.6908 11.1484 12.2569 1.0652 1.0683 1.0368 1.0990 1.1000 1.1008 1.1050 1.0879 1.0917 1.0889 1.0956 1.0936 1.0972 1.0952 1.0902 1.0946 1.1003 1.0950 1.0793 1.0660
0.0005 0.0020 0.0024 0.0052 0.0109 0.0121 0.0180 0.0225 0.0297 0.0485 0.0302 0.0862 0.1156 0.0984 0.1257 0.1139 0.0768 0.1204 0.0433 0.2325 0.4534 0.3634 0.2508 0.2739 0.3256 0.4581 0.3857 0.4781 0.1079 0.5238 0.6382 0.3717 0.6621 0.5650 0.7783 0.7299 0.6303 0.7951 0.6159 0.4164 0.5596 0.7679 1.2821 1.4173 1.7698 1.2457 1.3120 1.1634 1.7007 1.9579 0.8629 1.5232 1.5697 0.9465 1.4418 2.2020 2.1594 1.7154 1.7727 0.6383 0.5993 1.3759 1.8307 2.7252 1.1271 1.7128 0.6803 0.8248 2.5710 1.7894 0.9141 0.9502 4.2785 0.9350 2.5977 0.9645 2.3319 1.3974 1.3320 1.7190 1.0548 1.7590 1.9589 1.4163 1.5277 2.5382 1.5959 2.1439 3.4568 1.6771 1.8540 1.4931 6.0043 3.9008 1.3545 1.2306 2.0415 1.4805 1.8673 1.7500 2.3481 2.8651 3.1165 3.7541 5.3073 1.7391 1.7006 1.9617 6.5934 2.8601 4.6043 4.0309 2.5930 2.0566 1.6552 3.2027 2.2365 2.5283 1.6872 1.7520 3.2228 4.3087 7.2982 12.7840 10.3638 9.6286 5.8108 9.4019 14.7410 12.3601 11.2757 24.0423 29.1948 6.4899 6.5748 6.4278 6.9487 7.0264 7.1046 7.2250 7.2402 7.3067 7.3010 7.4105 7.4057 7.4636 7.4715 7.4392 7.5447 7.5928 7.5844 9.6620 10.5282
0.4986 2.2215 1.6350 2.2964 0.4337 4.1295 1.9596 3.0456 4.2314 3.4115 1.9219 1.2841 2.7981 0.3148 4.6374 0.1846 0.8245 1.9940 0.3043 1.1702 4.5050 2.3886 0.9125 5.7464 7.1262 1.5852 2.5291 2.8170 83.3881 0.1910 2.0613 0.0895 30.7319 12.8153 9.5668 8.8043 12.9209 5.4497 24.9897 66.1771 39.8801 5.1493 2.8315 8.8361 77.6187 24.7805 119.5071 8.0770 1.4947 126.0332 8.5803 16.1773 7.2547 39.8411 32.4699 15.5076 124.1342 4.2562 7.4250 15.3883 42.8071 6.7162 27.0810 13.3157 67.3090 11.4703 0.5308 3.7355 2.9367 27.2866 1.0024 2.5743 2.1724 3.3405 25.7198 1.1900 18.0751 1.3068 3.2797 95.0261 0.2483 32.8786 16.5755 1.1711 5.3543 16.5090 1.8310 52.9732 68.7307 8.4186 8.1182 30.4523 175.1326 170.7292 64.7124 5.3954 10.3519 13.1451 40.8081 7.7884 88.3635 94.3191 27.4871 115.6970 2.2514 26.0437 9.8504 11.8777 173.2229 91.3187 51.6888 21.8999 3.4304 5.3306 10.9150 33.7371 12.0360 23.1658 0.2339 3.7947 5.3324 65.3111 307.0072 80.8035 45.0469 0.8604 129.1722 14.7039 57.1062 10.4998 73.8136 593.9534 288.7836 12.2506 16.8095 16.8808 9.0261 24.1434 12.5266 9.0951 0.9108 16.7360 3.6990 21.1447 16.4499 16.2201 7.2142 3.9684 1.7584 10.2536 2.0157 143.4089 117.5758
4.1911 4.3553 4.5124 0.5125 3.1031 5.3217 4.3283 3.8082 2.3446 2.1824 0.5994 0.3704 1.8425 2.8715 2.4265 2.7242 1.3300 2.5177 0.4985 1.5092 2.7756 1.3820 3.1792 2.1108 3.7689 2.8047 3.6202 2.0682 1.5901 2.0754 0.9385 0.1683 1.9530 1.8010 1.1948 1.7182 1.0201 1.6353 3.2106 3.1281 1.9546 0.2684 3.9667 4.4191 2.5445 10.2187 2.0842 0.8923 5.2943 14.2036 1.2608 3.7169 1.3822 1.3642 3.2333 1.4175 2.7087 2.5122 1.5532 2.9597 0.7533 7.9103 1.0053 15.2237 2.4825 1.1199 1.1780 3.9306 12.5105 6.6612 0.7849 0.4312 28.0180 1.5945 4.3224 0.1556 5.5663 6.9685 3.4051 10.4973 0.8238 7.9993 4.4278 3.3662 6.2935 2.7377 0.2530 4.6982 8.4471 3.4920 3.8316 16.6757 12.5365 1.5374 3.8341 2.8387 5.3980 4.7305 4.9112 2.0491 9.6074 6.4918 2.7077 10.1494 8.2416 6.9518 0.7535 2.5532 9.3297 10.3708 20.8408 48.7767 4.0865 23.0167 12.5335 0.2365 22.0078 9.5739 14.0210 15.6879 1.0868 19.0074 12.9989 249.4350 10.9316 7.3889 82.3688 24.3956 80.4185 24.4624 49.2301 51.7914 15.8728 74.6861 107.9903 139.6793 52.9811 73.0181 62.9894 66.8244 38.5190 81.6848 62.4561 91.3803 138.4244 256.0445 99.4427 78.6754 72.2730 217.9837 80.3212 43.9330 59.5630
0.7467 0.7256 0.7419 0.6441 0.7338 0.7377 0.7041 0.6935 0.7044 0.7485 0.7201 0.6041 0.6467 0.7499 0.6383 0.2848 0.3011 0.7481 0.6628 0.2720 0.7214 0.4157 0.2827 0.4483 0.3500 0.3064 0.7414 0.7449 0.7237 0.7256 0.6339 0.7489 0.5762 0.3374 0.4451 0.6355 0.7097 0.1148 0.7496 0.6367 0.5316 0.7455 0.7481 0.4103 0.4222 0.0776 0.7395 0.7236 0.7029 0.0409 0.3100 0.2110 0.6374 0.2962 0.4132 0.7481 0.3035 0.2431 0.7492 0.6844 0.7500 0.6333 0.7322 0.1325 0.7394 0.2211 0.6484 0.6727 0.1558 0.1592 0.0702 0.3717 0.0964 0.6867 0.6320 0.5723 0.4963 0.1558 0.2541 0.0086 0.0421 0.2101 0.3370 0.2577 0.4085 0.6789 0.6076 0.7141 0.4995 0.7422 0.7341 0.3526 0.0138 0.5564 0.7417 0.7212 0.1084 0.6838 0.1782 0.4662 0.5623 0.7083 0.3547 0.1093 0.4900 0.4394 0.2977 0.7378 0.5558 0.6567 0.1897 0.6238 0.7183 0.7411 0.7474 0.7082 0.2394 0.7434 0.4435 0.6939 0.7345 0.4471 0.1174 0.2080 0.5400 0.7164 0.3372 0.5687 0.4426 0.6858 0.1859 0.2382 0.2408 0.2895 0.0881 0.0183 0.6980 0.4685 0.6935 0.7478 0.6379 0.7406 0.7422 0.4349 0.4067 0.1452 0.1733 0.7483 0.1535 0.2063 0.1645 0.1450 0.2187
0.8550 0.8410 0.8518 0.7835 0.8465 0.8491 0.8264 0.8190 0.8266 0.8562 0.8373 0.7532 0.7855 0.8571 0.7792 0.4434 0.4628 0.8559 0.7972 0.4276 0.8382 0.5872 0.4408 0.6190 0.5185 0.4691 0.8515 0.8538 0.8397 0.8410 0.7759 0.8565 0.7311 0.5046 0.6160 0.7771 0.8302 0.2059 0.8569 0.7780 0.6942 0.8542 0.8559 0.5818 0.5938 0.1440 0.8502 0.8396 0.8256 0.0786 0.4733 0.3484 0.7786 0.4570 0.5848 0.8559 0.4656 0.3911 0.8566 0.8126 0.8571 0.7755 0.8454 0.2340 0.8502 0.3622 0.7867 0.8043 0.2696 0.2747 0.1313 0.5420 0.1758 0.8142 0.7745 0.7280 0.6633 0.2696 0.4052 0.0170 0.0807 0.3472 0.5041 0.4098 0.5800 0.8087 0.7559 0.8332 0.6662 0.8521 0.8467 0.5214 0.0272 0.7150 0.8517 0.8380 0.1956 0.8122 0.3025 0.6359 0.7198 0.8292 0.5237 0.1970 0.6577 0.6105 0.4588 0.8491 0.7145 0.7927 0.3188 0.7683 0.8361 0.8513 0.8555 0.8292 0.3863 0.8528 0.6145 0.8193 0.8469 0.6179 0.2102 0.3443 0.7013 0.8348 0.5044 0.7250 0.6136 0.8136 0.3136 0.3847 0.3882 0.4490 0.1619 0.0360 0.8221 0.6381 0.8190 0.8557 0.7789 0.8510 0.8520 0.6062 0.5782 0.2535 0.2954 0.8561 0.2662 0.3420 0.2825 0.2533 0.3589
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
6 6 6 6 6 7 16 8 8 6 6 6 6 6 6 6 6 6 8 6 6 7 1 6 8 6 6 6 6 6 6 6 6 8 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 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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
11492.5884 15623.4986 19742.3926
0.99998 -0.00290 0.00557 0.00281 0.99985 0.01706 -0.00562 -0.01704 0.99984
1
0.00754 0.00554 0.00439
0.15704 0.11551 0.09141
17.02 35.07 39.16 55.57 77.84 90.94 106.80 117.13 130.97 165.94 171.03 224.53 258.64 269.18 284.90 301.43 315.66 327.09 340.07 367.09 418.06 429.12 458.01 479.41 488.69 498.80 514.15 555.71 592.52 607.16 640.67 650.94 664.72 681.31 716.02 752.85 768.01 782.70 790.75 814.94 830.35 855.77 871.77 880.37 910.20 926.86 939.42 959.10 966.58 994.99 1013.48 1057.99 1077.18 1093.65 1099.98 1137.56 1175.04 1188.52 1212.48 1229.54 1232.52 1246.05 1277.71 1302.73 1333.26 1380.82 1387.99 1409.23 1467.44 1506.39 1547.17 1558.04 1567.25 1586.06 1598.22 1602.85 1604.78 1608.43 1616.77 1623.02 1645.83 1647.17 1668.37 1684.49 1690.51 1706.60 1712.05 1718.64 1737.50 1757.32 1767.26 1825.58 1843.68 1848.99 1866.68 1879.47 1896.17 1912.67 1929.45 1938.78 1974.68 1990.18 2017.69 2019.45 2085.63 2116.40 2116.98 2133.20 2137.83 2151.52 2178.04 2236.32 2249.40 2273.09 2309.94 2318.13 2332.46 2342.31 2351.45 2358.11 2382.01 2393.61 2419.95 2478.30 2561.25 2564.49 2568.07 2575.46 2589.08 2629.12 2638.47 2752.64 2892.88 4626.63 4650.07 4667.12 4713.25 4737.37 4761.95 4792.96 4835.70 4849.37 4853.72 4875.03 4877.84 4888.81 4895.84 4896.51 4920.98 4924.03 4933.20 5608.35 5890.61
0.438434
0.464371
0.465315
0.380235
-1838.548633
-1838.522696
-1838.521752
-1838.606832
2.853597D-04
MUNgauss
RevisionA2.0
retrievium
08-Jan-2021
DUDE Cc1c(c2c(n1S(=O)(=O)c3ccccc3)-c4c(c(=O)cc[nH]4)C(=O)CC2)c5ccccc5O C39458484
RHF
6-31G(d)
(6D,10F)
C1
460.109294
|X|Y|Z|
65.677368 80.584869 46.271492
62.564443
27
|36.858105|
|12.691530|36.858105|
|7.449419|14.072653|36.858105|
|5.106955|8.421115|13.204482|36.858105|
|5.115168|8.379241|8.438113|14.113300|36.858105|
|7.409621|13.572838|8.521351|8.503766|13.472361|53.358707|
|5.910714|7.023167|5.008770|4.994685|6.956656|15.398347|388.023441|
|6.684810|6.324908|4.402406|4.038904|4.980029|10.387547|95.183305|73.516695|
|4.204600|5.015034|4.073387|4.455464|6.427785|10.485022|94.964210|13.712079|73.516695|
|5.018330|5.609196|4.445566|4.397209|5.452936|9.425760|76.750983|13.013343|12.970715|36.858105|
|4.907585|4.778567|3.830386|3.567799|4.072505|6.950120|49.797843|11.679643|9.026672|13.733370|36.858105|
|3.850544|3.778041|3.263951|3.086673|3.377011|5.307039|33.801873|7.907043|6.908018|7.981183|13.756814|36.858105|
|3.312764|3.450380|3.134921|3.095458|3.365772|4.955043|30.018728|6.577021|6.556850|6.932942|7.939811|13.749025|36.858105|
|3.343885|3.722799|3.441481|3.585699|4.022507|5.647314|33.749024|6.788988|7.681356|7.981250|6.841805|7.908891|13.729743|36.858105|
|3.956669|4.655859|4.118050|4.407393|5.389387|7.759380|49.579112|8.743496|11.018973|13.713487|7.861102|6.843288|7.942102|13.782546|36.858105|
|3.717987|5.116118|5.174364|7.679782|12.859474|9.914030|40.191267|7.329363|11.597737|4.636486|3.493407|3.000554|3.090118|3.793619|4.986079|36.858105|
|3.114188|4.081546|4.369027|6.357711|7.796688|6.975355|30.609861|5.870956|8.557155|4.014662|3.127647|2.819747|3.025374|3.797491|4.683931|14.125784|36.858105|
|2.535136|3.135446|3.296375|4.348076|4.997771|5.147492|24.373587|4.908772|7.069877|3.222276|2.615885|2.410454|2.595368|3.179874|3.712308|7.735081|12.944750|36.858105|
|2.252583|2.722002|2.902210|3.700016|3.984841|4.280855|20.512049|4.244751|5.749267|2.820887|2.355674|2.226537|2.432218|2.950782|3.280868|5.355589|8.114932|15.794663|73.516695|
|2.429972|2.939850|2.981722|3.760322|4.477574|4.901933|24.147865|4.952346|7.409174|3.035505|2.487108|2.259201|2.375960|2.837914|3.342667|6.855167|7.753019|13.057638|14.383195|36.858105|
|2.709538|3.299333|3.238261|4.039057|5.119822|5.735106|28.445048|5.787205|9.248136|3.320504|2.686768|2.371620|2.431493|2.870201|3.496177|8.039125|6.943445|7.843715|9.568175|14.249811|36.858105|
|3.357607|4.308165|4.139770|5.361648|7.735818|8.146066|37.526902|7.226292|12.320653|4.035363|3.149741|2.692257|2.715748|3.222686|4.118977|13.950033|8.086159|6.771365|8.430765|8.047987|13.977931|53.358707|
|3.635224|4.571424|4.139565|4.990045|7.227717|8.940532|43.448789|8.486590|15.107821|4.229242|3.318284|2.764933|2.715403|3.150685|4.061364|9.373628|5.900568|5.027857|6.780435|5.884712|9.365562|26.088704|0.500000|
|3.119701|4.066897|4.608271|6.605454|6.684499|6.368165|27.628883|5.430033|7.058856|3.991550|3.186883|2.975112|3.296243|4.198940|4.877681|7.672823|12.627919|7.464785|11.935591|4.957996|4.481526|6.926167|0.117475|36.858105|
|2.916555|3.643708|3.956494|5.066227|5.263443|5.619050|26.340037|5.207269|6.685580|4.131037|3.328980|3.223211|3.752357|5.011656|5.457270|5.770142|8.096809|6.059327|10.545511|4.288198|3.858221|5.746607|0.101429|15.991147|73.516695|
|3.161589|4.129417|5.191037|7.552643|6.001504|5.882009|24.102876|4.979199|5.878561|3.405034|2.855014|2.678705|2.889450|3.455293|3.862813|5.832676|7.361444|5.304171|9.008654|3.937484|3.685167|5.725251|0.101120|12.555940|14.290850|36.858105|
|3.703237|5.112435|7.200273|12.633195|7.521764|7.005199|26.045634|5.467144|6.209416|3.413091|2.871657|2.604288|2.690594|3.115287|3.605806|6.346420|6.499840|4.677746|7.421490|3.819538|3.830006|6.317445|0.114013|7.489326|9.444936|12.384052|36.858105|
|6.048470|7.493772|12.780349|7.307738|5.156765|7.031188|26.131490|6.129688|5.509229|3.463016|3.192381|2.853856|2.748344|2.911810|3.267648|3.774453|3.426062|2.743060|4.456248|2.487026|2.633757|4.327459|0.087874|3.739271|5.898023|4.480374|5.910427|36.858105|
|4.880687|5.503941|7.598224|5.558004|4.200027|5.664099|22.926240|5.368415|4.880161|3.273170|3.109153|2.904256|2.846904|2.966109|3.179045|3.265518|3.115003|2.537744|4.229519|2.265604|2.341660|3.736154|0.074973|3.579310|5.888475|4.333162|5.032622|13.664901|36.858105|
|3.850792|4.034133|5.034467|4.059084|3.246827|4.387123|18.706099|4.491612|4.079672|2.670907|2.601242|2.486058|2.439874|2.493665|2.605448|2.668645|2.586902|2.187489|3.708848|1.974984|2.025327|3.150587|0.063348|2.929278|4.895119|3.516198|3.946273|7.868968|13.797850|36.858105|
|3.574624|3.657271|4.455400|3.639804|2.958831|4.017975|17.188178|4.207885|3.797843|2.371725|2.309155|2.181315|2.119383|2.165466|2.286769|2.470111|2.367085|2.037169|3.446585|1.871764|1.933351|2.990295|0.060571|2.590319|4.273153|3.080695|3.577019|6.839460|7.977317|13.715432|36.858105|
|3.952306|4.081306|5.030953|4.005978|3.230096|4.411589|18.363842|4.532432|4.060524|2.434345|2.337061|2.155391|2.073724|2.139358|2.313060|2.661120|2.488256|2.133654|3.558354|1.986038|2.082627|3.258794|0.066584|2.642241|4.266928|3.124929|3.843433|7.883095|6.896624|7.924113|13.809660|36.858105|
|5.093231|5.629979|7.591045|5.430171|4.168924|5.723083|22.326993|5.442362|4.852019|2.867495|2.687491|2.413673|2.309305|2.418817|2.690058|3.255160|2.950245|2.456965|4.013777|2.284081|2.433251|3.923602|0.080567|3.093600|4.883836|3.661036|4.828460|13.672485|7.957300|6.857190|7.947747|13.709377|36.858105|
|4.940955|5.452617|6.599888|5.160618|4.207192|5.838053|22.699612|5.625153|5.024417|2.768349|2.566743|2.267399|2.155151|2.269548|2.566048|3.342974|2.939495|2.480371|3.996267|2.367855|2.577954|4.185399|0.087491|2.934809|4.581242|3.362300|4.515708|7.925501|5.219780|4.617232|5.286419|8.156927|14.121244|73.516695|
|17.627450|8.866145|5.794225|4.404568|4.613392|9.042349|41.206084|13.299223|7.554210|4.507323|4.419291|3.457303|2.967290|2.992977|3.545328|3.521387|2.909223|2.422261|3.808811|2.382153|2.704618|4.543537|0.103508|2.819098|4.672227|2.821069|3.305769|4.836168|3.924023|3.262641|3.151146|3.557966|4.471521|8.369497|0.500000|
|17.598395|8.835503|5.886235|4.418393|4.561014|8.759181|43.216185|12.595043|7.443495|5.818416|6.278697|4.740150|3.849998|3.732358|4.343670|3.456108|2.963011|2.432477|3.874465|2.322669|2.561221|4.240431|0.093058|3.013583|5.166699|2.981035|3.323761|4.972131|4.448029|3.578400|3.232281|3.408349|4.135819|6.939395|0.303090|0.500000|
|17.627131|9.055586|7.174434|4.717461|4.370227|7.587932|31.716833|8.642242|6.092145|4.042135|4.046820|3.392091|2.982602|2.978671|3.384003|3.273664|2.832502|2.337320|3.750347|2.223530|2.437756|4.018199|0.086946|2.901215|4.820661|3.050126|3.600212|7.088860|5.685126|4.553797|4.290636|4.795062|6.171269|9.994630|0.300143|0.302305|0.500000|
|5.383088|4.754589|3.693383|3.330213|3.755447|6.643494|47.612645|13.690749|8.465468|8.912054|17.764098|8.886919|5.640827|4.939608|5.618726|3.197831|2.817588|2.388628|3.822232|2.313205|2.532674|4.041299|0.088786|2.819667|5.111990|2.590491|2.676439|3.130311|2.998543|2.543173|2.297359|2.349556|2.696724|4.638423|0.140145|0.201647|0.120987|0.500000|
|3.524492|3.315823|2.898240|2.699092|2.888830|4.515327|27.918017|6.940897|5.824507|5.665687|8.935096|17.731393|8.905309|5.632444|4.937709|2.582548|2.438086|2.122447|3.519388|2.006358|2.102280|3.208624|0.067495|2.565732|4.894200|2.364033|2.316420|2.618628|2.692396|2.361609|2.087609|2.049110|2.256212|3.766002|0.089229|0.120815|0.088509|0.214371|0.500000|
|2.856969|2.939873|2.741798|2.709397|2.875533|4.139547|24.243770|5.468865|5.453717|4.983386|5.650513|8.928596|17.721681|8.923092|5.652668|2.684182|2.682032|2.355973|4.002277|2.155133|2.176196|3.245143|0.065816|2.951838|6.021440|2.633905|2.426489|2.478426|2.613887|2.293775|1.994555|1.929158|2.110442|3.488436|0.071713|0.090799|0.073275|0.124071|0.215057|0.500000|
|2.896522|3.255419|3.132082|3.357561|3.684677|4.905210|27.889782|5.695065|6.689307|5.670804|4.937784|5.629603|8.883145|17.742909|8.964504|3.628259|3.836516|3.297650|5.596222|2.874839|2.816358|4.183870|0.081607|4.389926|9.989149|3.536255|3.054163|2.703918|2.786401|2.376946|2.065980|2.027538|2.266945|3.776372|0.072642|0.087404|0.073232|0.107331|0.123849|0.214415|0.500000|
|3.669069|4.533103|4.176047|4.843308|6.254987|8.002683|46.932044|8.003364|11.992083|8.852323|5.606029|4.940777|5.655983|8.953616|17.770246|6.389562|6.175762|4.678973|7.115403|4.085023|4.214641|6.802991|0.130763|6.170560|12.292334|4.434716|4.031305|3.255192|3.110826|2.550034|2.258192|2.305388|2.698242|4.628915|0.092716|0.106531|0.088124|0.123639|0.107338|0.124456|0.217008|0.500000|
|2.141443|2.524087|2.556866|3.116079|3.576398|4.087949|20.596611|4.351378|6.216052|2.639662|2.217260|2.042857|2.151216|2.529030|2.891290|4.946547|5.541531|8.726214|12.817012|17.764200|9.064579|7.764020|0.128293|4.038050|6.482176|3.339002|3.209550|2.189580|2.018457|1.787810|1.704611|1.799934|2.037353|3.753575|0.058648|0.057207|0.054937|0.057645|0.050944|0.054921|0.071843|0.095406|0.500000|
|2.527840|2.979497|2.873780|3.422169|4.212668|5.063219|26.107753|5.541791|8.520889|3.013074|2.498985|2.206196|2.232561|2.576452|3.086354|5.768110|4.997656|5.563993|7.597522|8.997978|17.753435|12.589940|0.229744|3.582289|5.663698|3.066491|3.223521|2.384137|2.122261|1.859689|1.793999|1.939033|2.243871|4.277891|0.071471|0.066492|0.063310|0.066509|0.054940|0.055851|0.069818|0.099647|0.214444|0.500000|
|3.178899|4.042947|5.104259|6.516934|5.144065|5.485071|23.004809|4.828989|5.438869|3.407783|2.927750|2.810764|3.069106|3.625292|3.887595|4.694259|5.528776|4.229651|7.382806|3.287449|3.118471|4.812133|0.087983|9.024236|13.586624|17.581398|8.728606|4.672140|4.909461|3.947079|3.305329|3.223648|3.692352|5.779496|0.077313|0.084729|0.086574|0.073263|0.069109|0.078488|0.103764|0.118870|0.079405|0.073956|0.500000|
|2.702695|3.387432|4.123054|5.534779|4.670198|4.811994|20.524588|4.339554|5.123246|2.879767|2.466458|2.343186|2.529363|2.975335|3.242822|4.864823|6.297579|5.255538|9.668440|3.871058|3.488449|5.139589|0.090470|8.995358|11.695954|17.518534|8.805694|3.756304|3.672737|3.146508|2.829570|2.861805|3.243446|5.384228|0.068326|0.070963|0.073198|0.062824|0.058253|0.065197|0.086000|0.102615|0.093683|0.081464|0.301983|0.500000|
|3.323499|4.434393|5.695932|8.953571|6.764595|6.361293|24.415819|5.177595|6.072077|3.088621|2.604957|2.354639|2.420346|2.790229|3.236776|6.583244|6.700759|5.136925|7.987178|4.283837|4.291004|6.951265|0.122020|6.523491|8.287000|8.829475|17.559186|4.780737|4.030528|3.340388|3.163870|3.480244|4.285725|7.660108|0.085441|0.082564|0.089172|0.068207|0.058582|0.060947|0.076361|0.101746|0.099266|0.099506|0.173476|0.221486|0.500000|
|3.590049|4.713763|6.909543|8.931393|5.619106|5.954850|22.804530|4.982978|5.331269|3.033648|2.646333|2.431742|2.490837|2.801611|3.142997|4.705192|4.759525|3.738706|6.171349|3.164943|3.177139|5.080989|0.095032|5.511716|7.713582|8.837575|17.605486|6.826742|5.889105|4.693532|4.284000|4.597079|5.703119|8.918416|0.088536|0.088931|0.101161|0.069416|0.061042|0.063236|0.076273|0.094194|0.076261|0.076719|0.218130|0.205292|0.303729|0.500000|
|4.734846|5.447018|7.080409|5.593061|4.358546|5.838992|24.192381|5.524517|5.114577|3.648145|3.458542|3.295029|3.295054|3.448969|3.630136|3.400571|3.305885|2.659474|4.451569|2.337134|2.392563|3.810640|0.075873|3.954634|6.703863|4.691119|5.012936|8.945306|17.708933|8.935275|5.659567|4.963618|5.661834|7.484689|0.104516|0.126905|0.143832|0.090059|0.083703|0.083763|0.089900|0.097307|0.057679|0.059775|0.156438|0.107480|0.109249|0.152978|0.500000|
|3.334253|3.443210|4.104537|3.483757|2.879384|3.882183|17.123716|4.108170|3.767352|2.510800|2.479459|2.430781|2.413509|2.438631|2.483756|2.428726|2.396694|2.053997|3.527186|1.848448|1.876351|2.878580|0.057675|2.747106|4.702041|3.250473|3.454106|5.615814|8.923542|17.729847|8.880578|5.638105|4.944764|6.512539|0.079439|0.089184|0.106462|0.066881|0.064771|0.064069|0.065214|0.067095|0.046822|0.047961|0.103533|0.082037|0.082061|0.111167|0.215160|0.500000|
|3.024157|3.040320|3.560080|3.031127|2.537968|3.445850|15.157198|3.736646|3.390363|2.104727|2.069000|1.978353|1.927708|1.954902|2.039283|2.174343|2.103665|1.843777|3.148394|1.703390|1.749902|2.667389|0.054031|2.291189|3.821574|2.688732|3.032634|4.934456|5.661220|8.900664|17.715672|8.963930|5.655294|7.594918|0.075751|0.077487|0.098812|0.057334|0.053129|0.050950|0.052163|0.055901|0.043492|0.045414|0.079945|0.070044|0.076168|0.099022|0.124257|0.213917|0.500000|
|3.460352|3.504256|4.112138|3.432637|2.865083|3.921268|16.693600|4.171574|3.747287|2.188351|2.108765|1.947060|1.870060|1.923994|2.076627|2.423407|2.265001|1.979313|3.309360|1.867545|1.962647|3.035097|0.062311|2.360564|3.820190|2.746798|3.339909|5.639100|4.966122|5.626201|8.877194|17.737738|8.968016|13.388103|0.089995|0.083431|0.113951|0.059340|0.051751|0.048553|0.050827|0.057688|0.047394|0.051297|0.077439|0.071298|0.087145|0.108447|0.107737|0.123670|0.214319|0.500000|
|5.638882|6.723627|7.963883|6.182252|5.103902|7.174392|26.374712|6.464969|5.800524|3.087320|2.800668|2.424782|2.297147|2.446692|2.830379|3.901653|3.302761|2.735419|4.323570|2.628530|2.919229|4.885588|0.103426|3.215289|4.950993|3.609117|4.991169|7.792248|4.982977|4.165266|4.437095|6.065188|10.021971|35.715152|0.151307|0.119435|0.166710|0.079013|0.062213|0.057442|0.063152|0.080398|0.064266|0.075283|0.094855|0.088749|0.133572|0.145414|0.116747|0.093922|0.101169|0.152871|0.500000|
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