Version2.1
2020-12-17T23:19:23Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
30-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1cc(c2c(c1)nc(s2)N(Cc3ccco3)C(=O)c4ccc(cc4)N5C(=O)CCC5=O)C C22898030
RHF
6-31G(d)
(6D,7F)
Cc1cc(c2c(c1)nc(s2)N(Cc3ccco3)C(=O)c4ccc(cc4)N5C(=O)CCC5=O)C
C01[X(C25H21N3O4S1)]
156
C1
541
Cc1cc(C)c2c(c1)nc(s2)N(C(=O)c1ccc(cc1)N1C(=O)CCC1=O)Cc1ccco1
Cc1cc(C)c2c(c1)nc(s2)N(C(=O)c1ccc(cc1)N1C(=O)CCC1=O)Cc1ccco1
Cc1cc(C)c2sc(nc2c1)N(Cc3occc3)C(=O)c4ccc(cc4)N5C(=O)CCC5=O
InChIKey=ORULLVDMHZARQT-UHFFFAOYSA-N
InChI=1S/C25H21N3O4S/c1-15-12-16(2)23-20(13-15)26-25(33-23)27(14-19-4-3-11-32-19)24(31)17-5-7-18(8-6-17)28-21(29)9-10-22(28)30/h3-8,11-13H,9-10,14H2,1-2H3
InChI=1/C25H21N3O4S/c1-15-12-16(2)23-20(13-15)26-25(33-23)27(14-19-4-3-11-32-19)24(31)17-5-7-18(8-6-17)28-21(29)9-10-22(28)30/h3-8,11-13H,9-10,14H2,1-2H3
Cc1cc(c2c(c1)nc(s2)N(Cc3ccco3)C(=O)c4ccc(cc4)N5C(=O)CCC5=O)C
C01[X(C25H21N3O4S1)]
156
C01
541
Cc1cc(C)c2c(c1)nc(s2)N(C(=O)c1ccc(cc1)N1C(=O)CCC1=O)Cc1ccco1
O=C1CCC(=O)N1[C]1[CH][CH][C]([CH][CH]1)C(=O)N(C1=N[C]2[C]([C]([CH][C]([CH]2)C)C)S1)CC1=[CH][CH]=CO1
O[C]1[CH][CH][CH][CH][C]1[P@]2(=O)N[NH]3C[C@@H]4C=C(O)C(=C[C@H]4C[C@@H]3CO2)[S](=O)(=O)O[C]5[CH][CH][CH][CH][CH]5
InChIKey=ORULLVDMHZARQT-UHFFFAOYSA-N
InChI=1S/C22H24N2O7PS/c25-19-8-4-5-9-21(19)32(27)23-24-13-16-11-20(26)22(12-15(16)10-17(24)14-30-32)33(28,29)31-18-6-2-1-3-7-18/h1-9,11-12,15-17,24-26H,10,13-14H2,(H,23,27)/t15-,16+,17-,32-/m1/s1
InChI=1/C22H24N2O7PS/c25-19-8-4-5-9-21(19)32(27)23-24-13-16-11-20(26)22(12-15(16)10-17(24)14-30-32)33(28,29)31-18-6-2-1-3-7-18/h1-9,11-12,15-17,24-26H,10,13-14H2,(H,23,27)/t15-,16+,17-,32-/m1/s1/f/h23H
3326.9263019450
-1819.2950663
1-A
22242.7857
120
421
541
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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10.48827
3.4639 2.1296 0.0182
4.0662
|XX|YY|ZZ|XY|XZ|YZ|
-139.3796 -206.2004 -193.5551 5.1772 -4.3191 11.2626
|XX|YY|ZZ|XY|XZ|YZ|
40.3321 -26.4887 -13.8434 5.1772 -4.3191 11.2626
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
359.5802 76.9165 4.5569 -75.7055 -7.7321 -11.1445 34.6702 7.6142 4.0755 55.7551
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-19771.0371 -3934.3254 -727.5339 295.9432 -136.0554 117.2429 97.8772 -30.9905 11.0401 -5255.8642 -4309.7091 -789.6371 122.9401 -69.2312 -37.7821
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459.12528
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
15.4492 19.3119 22.1672 29.1260 34.0098 58.7003 65.2505 67.5410 71.3908 71.6725 77.6125 94.0816 117.4060 128.9667 132.2893 136.0140 145.4792 173.0322 213.6496 216.7381 225.5382 243.0971 274.0219 279.3824 311.7994 328.5159 351.1746 353.7345 399.3602 408.3693 436.3146 440.9044 442.9675 460.2801 492.4660 538.4999 552.1083 585.5214 594.3601 611.7525 617.6776 618.1970 636.5986 647.3471 650.0329 656.4866 687.4686 690.7299 696.0646 706.8162 709.0447 727.8373 740.0118 769.7581 775.2184 794.0450 809.0580 824.0160 854.0259 862.6318 903.0239 910.6318 927.5854 949.0426 963.3374 968.1258 972.2557 1002.5986 1004.7495 1006.2255 1044.6395 1049.0515 1072.8023 1086.9008 1092.3274 1098.6032 1103.5564 1107.2556 1113.1627 1124.5592 1142.5395 1143.5475 1149.1539 1169.3166 1172.6099 1181.7040 1196.6535 1202.9824 1203.4244 1263.5004 1273.7879 1284.4493 1285.7129 1297.4653 1304.3127 1319.2236 1325.8495 1333.9815 1352.1137 1368.9350 1371.5026 1385.4793 1389.2497 1423.4940 1430.4804 1462.2927 1467.3445 1470.3895 1513.7004 1529.8990 1549.9779 1565.5164 1569.2733 1572.5423 1574.1662 1585.8283 1600.8947 1616.2471 1628.6886 1629.9559 1631.5980 1640.1798 1645.5634 1648.7376 1699.1265 1712.0218 1729.7875 1773.0813 1775.3126 1809.8181 1813.1820 1820.1718 1947.3739 1999.1270 2065.3556 3200.7564 3202.2827 3251.6865 3253.1006 3253.4028 3262.5995 3282.4861 3287.6773 3293.1378 3294.0431 3309.2130 3339.5980 3347.3877 3383.8582 3399.5498 3403.2339 3418.4843 3419.4651 3437.9898 3451.8362 3485.3429
6.2198 7.1531 5.7839 5.9155 5.3837 3.6511 1.1697 3.3661 2.1032 5.0254 4.5277 5.8879 5.5606 1.0802 7.0568 7.5361 5.9117 6.5490 5.4647 3.5922 4.8527 6.3782 5.2356 3.2377 6.8848 5.4020 5.3524 4.0856 6.5090 8.6232 3.1740 5.7374 5.9463 3.0148 7.9148 4.7638 4.4149 4.8214 3.6277 4.4759 4.3235 3.1446 3.5686 4.2874 2.4832 2.9992 8.4187 3.8697 6.2648 6.9843 6.9584 6.0288 5.8689 4.9163 5.4386 6.8489 5.5112 4.2907 1.2895 4.5800 3.9641 1.5808 1.3964 1.2767 1.7133 1.3299 6.2374 1.3836 6.5672 1.3801 4.6163 3.3998 1.8403 2.0195 2.0937 1.7264 1.5334 1.6735 1.4402 2.3387 4.4928 2.3604 3.8124 1.4984 1.5245 3.6441 4.4085 3.4421 2.2198 1.7154 2.4046 1.6123 1.6073 3.0201 2.1194 1.5681 4.1881 3.8337 5.3546 1.1218 1.5899 1.8799 1.4759 6.6283 1.6785 5.0860 1.3883 1.6351 1.7070 2.7101 7.2158 1.2982 1.4715 2.4157 2.4515 1.9994 1.0741 2.2293 1.1075 1.0438 1.0448 1.1110 1.1718 1.3503 2.5718 5.0539 8.3854 6.5495 7.8749 6.2834 6.0573 5.4165 12.9207 12.5900 12.4925 1.0384 1.0380 1.1023 1.1024 1.0615 1.0646 1.1018 1.1013 1.1072 1.0611 1.1043 1.1057 1.0911 1.0929 1.0908 1.0906 1.0959 1.0965 1.0931 1.0995 1.1061
0.0009 0.0016 0.0017 0.0030 0.0037 0.0074 0.0029 0.0090 0.0063 0.0152 0.0161 0.0307 0.0452 0.0106 0.0728 0.0821 0.0737 0.1155 0.1470 0.0994 0.1454 0.2221 0.2316 0.1489 0.3944 0.3435 0.3889 0.3012 0.6116 0.8473 0.3560 0.6571 0.6875 0.3763 1.1309 0.8139 0.7929 0.9739 0.7551 0.9869 0.9719 0.7081 0.8521 1.0586 0.6182 0.7616 2.3442 1.0878 1.7884 2.0558 2.0611 1.8817 1.8936 1.7163 1.9257 2.5443 2.1255 1.7165 0.5541 2.0080 1.9046 0.7724 0.7079 0.6775 0.9368 0.7344 3.4739 0.8195 3.9061 0.8233 2.9681 2.2044 1.2479 1.4057 1.4719 1.2277 1.1002 1.2089 1.0514 1.7426 3.4555 1.8186 2.9662 1.2071 1.2351 2.9982 3.7194 2.9349 1.8941 1.6135 2.2988 1.5672 1.5654 2.9954 2.1243 1.6079 4.3377 4.0195 5.7677 1.2385 1.7620 2.1262 1.6783 7.9134 2.0236 6.4076 1.7611 2.0829 2.3044 3.7374 10.2137 1.8745 2.1351 3.5197 3.5792 2.9625 1.6219 3.4311 1.7309 1.6339 1.6388 1.7609 1.8695 2.1627 4.3747 8.7276 14.7828 12.1316 14.6233 12.1259 11.7330 10.5728 28.8692 29.6453 31.3970 6.2677 6.2715 6.8667 6.8737 6.6195 6.6770 6.9944 7.0137 7.0743 6.7834 7.1253 7.2654 7.2034 7.3730 7.4277 7.4420 7.5458 7.5540 7.6124 7.7184 7.9166
0.4467 0.2144 0.3065 0.7792 0.3344 0.0427 0.1178 1.2385 0.1781 0.3700 1.6066 4.4219 4.9496 0.9501 4.2518 3.8585 1.7655 1.4969 0.9264 0.9243 3.9285 3.3608 1.7838 0.8276 1.3842 0.4408 2.3659 11.8055 14.5064 32.2458 6.9587 1.1204 5.7128 0.3936 20.7548 2.2645 0.1489 6.0626 1.1206 5.9193 3.1111 0.5638 12.8203 2.8725 5.6847 9.4286 12.0175 0.3302 0.1868 8.4790 2.2004 63.7417 1.0741 16.5854 5.3434 35.3089 18.1267 0.0343 46.5893 42.0239 12.9602 18.2251 4.5171 4.7726 28.6806 24.6165 5.6580 0.5226 17.2808 2.6237 2.6379 8.7118 1.8558 141.2574 4.6693 68.4456 19.7989 1.4497 6.5235 0.6997 3.1911 1.6629 4.2165 0.6827 3.5900 27.9150 15.3548 15.8694 1.8684 9.4087 78.3075 4.9309 5.7213 15.3605 4.8357 19.1942 1.3017 28.7302 266.3579 0.2907 12.2133 427.0321 79.4997 107.4518 0.9550 165.9790 6.8756 28.5782 34.5334 580.7036 520.5916 2.9624 5.9581 22.5230 5.7933 44.7152 1.0278 15.0021 9.4645 8.7494 2.1643 46.7399 35.1024 8.9602 44.7167 26.4902 378.1366 5.0715 57.0587 6.1517 3.9131 49.9325 312.6990 783.1527 20.5851 32.0939 45.6945 19.6028 34.2036 15.1121 4.5822 23.4012 28.8646 0.2617 11.9039 7.6278 7.8434 28.4018 8.0965 3.1769 1.1842 4.1012 3.7956 8.1452 1.3067 2.9523
1.1242 0.7533 1.9355 1.8318 2.7610 5.6873 0.6691 4.1207 0.4171 0.5141 2.4268 0.6253 0.5326 0.1343 1.4549 0.4036 0.3935 1.2793 1.8653 1.4274 4.4918 1.5828 0.5163 0.5342 0.7649 1.4618 1.0949 0.6803 2.6390 2.5337 0.9557 2.7949 7.8341 0.4378 5.9488 0.4343 1.6133 4.3443 0.7479 12.1598 2.9111 2.8552 2.8619 0.2516 2.6692 1.4902 10.3600 2.5287 4.1487 5.6456 7.3943 0.5701 1.9780 8.7077 1.0947 17.7275 7.0394 1.8283 1.6917 4.2384 16.9706 1.8194 2.8526 4.2358 1.4117 0.8111 5.0491 2.2427 4.7359 1.5190 7.8439 5.1662 0.9135 3.1982 7.5238 2.3030 1.7654 7.2423 0.2008 1.5477 1.6761 0.0929 10.9856 0.6259 0.6849 16.6360 4.1609 6.6076 1.3536 6.6881 2.1658 17.3839 24.7979 14.6298 24.6913 0.7538 20.6119 8.8759 0.9520 6.5724 3.5247 31.7334 1.7715 10.1983 5.6660 162.0460 5.4824 0.7169 13.6784 17.3259 42.8433 27.9670 39.5014 3.0932 12.6683 23.8445 18.3879 2.6366 12.6395 18.8811 24.2585 44.3502 6.9887 2.2614 1.2455 73.8193 409.9354 2.3730 17.1564 13.8909 11.8213 205.5463 125.4831 1.7804 20.9396 88.5829 238.2131 67.1949 113.2881 46.9960 217.2647 63.4515 78.2381 54.7137 123.3270 117.5455 75.6071 139.5037 70.1161 32.2439 69.5701 16.3241 187.9216 77.3108 43.2590 130.2381
0.7494 0.7097 0.7496 0.7227 0.7498 0.7403 0.6273 0.6435 0.7200 0.5836 0.6407 0.5707 0.5458 0.7436 0.5555 0.2994 0.7403 0.5544 0.7325 0.7499 0.7112 0.6062 0.5663 0.6791 0.6839 0.6548 0.4672 0.5085 0.7473 0.6924 0.4566 0.3605 0.5685 0.2722 0.3742 0.6280 0.3996 0.7498 0.7239 0.1838 0.3543 0.4863 0.4659 0.0646 0.6151 0.7399 0.1379 0.3851 0.7466 0.7474 0.1378 0.7127 0.7165 0.1192 0.4032 0.1391 0.0586 0.6702 0.7413 0.5196 0.0929 0.7451 0.4872 0.4284 0.2937 0.7493 0.7492 0.7301 0.3156 0.7476 0.2089 0.0738 0.3315 0.2589 0.5574 0.7413 0.2833 0.3044 0.7485 0.3054 0.5363 0.7306 0.1039 0.7415 0.7480 0.2491 0.3718 0.3183 0.1453 0.1347 0.6156 0.2382 0.2155 0.2045 0.1486 0.5939 0.1592 0.6575 0.6250 0.7020 0.3531 0.2388 0.6558 0.1439 0.4320 0.3201 0.6924 0.7263 0.5805 0.7312 0.3710 0.5006 0.2064 0.7446 0.5954 0.1897 0.7491 0.7499 0.5418 0.7496 0.7498 0.6065 0.5586 0.2855 0.1824 0.3834 0.3338 0.6275 0.6296 0.2172 0.7171 0.4472 0.2294 0.6804 0.4285 0.0433 0.0403 0.7500 0.7497 0.7500 0.0330 0.7499 0.6624 0.6434 0.0572 0.7496 0.6466 0.3079 0.2914 0.5587 0.6926 0.4558 0.1361 0.6954 0.1657 0.1869
0.8568 0.8302 0.8569 0.8391 0.8570 0.8507 0.7710 0.7831 0.8372 0.7370 0.7810 0.7267 0.7062 0.8530 0.7143 0.4608 0.8508 0.7134 0.8456 0.8571 0.8312 0.7548 0.7231 0.8089 0.8123 0.7914 0.6369 0.6742 0.8554 0.8183 0.6270 0.5299 0.7249 0.4279 0.5446 0.7715 0.5710 0.8570 0.8399 0.3105 0.5233 0.6543 0.6357 0.1213 0.7617 0.8505 0.2423 0.5560 0.8549 0.8555 0.2423 0.8322 0.8349 0.2130 0.5747 0.2442 0.1106 0.8025 0.8515 0.6839 0.1700 0.8539 0.6552 0.5998 0.4541 0.8567 0.8566 0.8440 0.4798 0.8555 0.3456 0.1374 0.4979 0.4114 0.7158 0.8514 0.4415 0.4667 0.8562 0.4679 0.6981 0.8443 0.1883 0.8515 0.8558 0.3989 0.5420 0.4828 0.2537 0.2373 0.7621 0.3848 0.3546 0.3396 0.2588 0.7452 0.2747 0.7934 0.7693 0.8249 0.5219 0.3855 0.7921 0.2516 0.6034 0.4850 0.8183 0.8414 0.7346 0.8447 0.5412 0.6672 0.3421 0.8536 0.7464 0.3189 0.8565 0.8571 0.7028 0.8569 0.8570 0.7550 0.7168 0.4442 0.3085 0.5543 0.5005 0.7711 0.7727 0.3569 0.8353 0.6180 0.3733 0.8098 0.6000 0.0831 0.0776 0.8571 0.8569 0.8571 0.0638 0.8571 0.7969 0.7830 0.1082 0.8569 0.7854 0.4708 0.4514 0.7169 0.8184 0.6262 0.2396 0.8203 0.2843 0.3149
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
6 6 6 6 6 6 6 7 6 16 7 6 6 6 6 6 8 6 8 6 6 6 6 6 6 7 6 8 6 6 6 8 6 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 14.00307 12.00000 31.97207 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
6311.1461 34923.5606 39829.1004
1.00000 0.00094 -0.00004 -0.00094 1.00000 0.00246 0.00004 -0.00246 1.00000
1
0.01372 0.00248 0.00217
0.28596 0.05168 0.04531
22.23 27.79 31.89 41.91 48.93 84.46 93.88 97.18 102.72 103.12 111.67 135.36 168.92 185.55 190.33 195.69 209.31 248.95 307.39 311.84 324.50 349.76 394.26 401.97 448.61 472.66 505.26 508.95 574.59 587.55 627.76 634.36 637.33 662.24 708.55 774.78 794.36 842.43 855.15 880.18 888.70 889.45 915.92 931.39 935.25 944.54 989.11 993.81 1001.48 1016.95 1020.16 1047.20 1064.71 1107.51 1115.37 1142.45 1164.05 1185.58 1228.75 1241.13 1299.25 1310.20 1334.59 1365.46 1386.03 1392.92 1398.86 1442.52 1445.61 1447.73 1503.00 1509.35 1543.52 1563.81 1571.62 1580.64 1587.77 1593.09 1601.59 1617.99 1643.86 1645.31 1653.38 1682.39 1687.12 1700.21 1721.72 1730.82 1731.46 1817.90 1832.70 1848.04 1849.85 1866.76 1876.62 1898.07 1907.60 1919.30 1945.39 1969.59 1973.29 1993.40 1998.82 2048.09 2058.14 2103.91 2111.18 2115.56 2177.88 2201.18 2230.07 2252.43 2257.83 2262.54 2264.87 2281.65 2303.33 2325.42 2343.32 2345.14 2347.51 2359.85 2367.60 2372.17 2444.66 2463.22 2488.78 2551.07 2554.28 2603.92 2608.76 2618.82 2801.84 2876.30 2971.59 4605.17 4607.37 4678.45 4680.49 4680.92 4694.15 4722.77 4730.23 4738.09 4739.39 4761.22 4804.94 4816.14 4868.62 4891.19 4896.49 4918.44 4919.85 4946.50 4966.42 5014.63
0.449230
0.476548
0.477492
0.386365
-1818.845836
-1818.818519
-1818.817574
-1818.908701
3.056415D-04
MUNgauss
RevisionA2.0
retrievium
17-Dec-2020
DUDE Cc1cc(c2c(c1)nc(s2)N(Cc3ccco3)C(=O)c4ccc(cc4)N5C(=O)CCC5=O)C C22898030
RHF
6-31G(d)
(6D,10F)
C1
459.125278
|X|Y|Z|
56.320941 136.061205 23.623642
56.569675
28
|36.858105|
|12.604750|36.858105|
|7.559941|13.553818|36.858105|
|5.001550|7.796086|13.813364|36.858105|
|4.454963|6.888916|8.064264|13.639889|36.858105|
|5.027292|7.973362|6.941707|7.842342|13.765614|36.858105|
|7.569937|13.837335|7.931654|6.741880|7.899398|13.658798|36.858105|
|3.829686|5.165592|4.620262|5.229374|8.161548|13.772411|7.747596|53.358707|
|3.184498|4.163742|4.077469|4.974182|7.818335|8.677243|5.408376|20.402557|36.858105|
|3.171158|4.236296|4.700530|6.704125|10.882878|7.417677|4.871858|10.035024|10.822070|388.023441|
|2.623100|3.224650|3.138108|3.658024|4.983080|5.412770|4.004441|11.209588|13.602190|48.434863|53.358707|
|2.538468|3.013416|2.809655|3.098084|4.002797|4.701783|3.798697|9.710284|7.869389|33.035680|17.708202|36.858105|
|2.515627|2.927414|2.689055|2.893794|3.626884|4.306696|3.666056|8.236464|6.003827|28.190214|10.471343|12.718401|36.858105|
|2.524970|2.936205|2.728618|2.940657|3.629881|4.185290|3.596877|7.393430|5.442282|27.900944|8.484046|7.259144|14.211138|36.858105|
|2.343654|2.619573|2.403284|2.507592|2.956523|3.397028|3.124936|5.577895|3.922796|21.719784|5.855940|5.130502|8.579452|13.203703|36.858105|
|2.258981|2.488846|2.254728|2.326902|2.732271|3.187699|2.985398|5.301302|3.658251|19.941331|5.581738|5.359541|8.772971|8.589438|14.253180|36.858105|
|2.344536|2.631685|2.381912|2.489306|2.997652|3.556925|3.232863|6.294146|4.361070|22.336406|7.046504|7.968128|14.169972|8.638474|8.635238|14.126135|73.516695|
|2.268282|2.731218|2.751268|3.244295|4.165511|4.132612|3.208416|7.263751|7.874037|43.560904|18.744289|7.601845|5.467982|4.843246|3.594189|3.414446|7.286768|36.858105|
|2.251365|2.730049|2.847730|3.467684|4.383594|4.023545|3.111782|6.509911|7.003411|50.931174|11.540026|5.313040|4.189963|3.941376|3.048981|2.863610|5.868522|15.918146|73.516695|
|1.953388|2.276243|2.268883|2.585243|3.145474|3.184133|2.626004|5.386145|5.018773|29.407461|10.364446|6.452150|5.052281|4.422293|3.481257|3.402184|7.231241|12.671662|14.527682|36.858105|
|1.777628|2.045002|2.056463|2.329464|2.751616|2.738486|2.310291|4.434872|3.975115|25.152372|7.196625|4.700675|3.777053|3.353511|2.796464|2.787227|5.798765|7.734925|11.871255|13.709958|36.858105|
|1.586654|1.792590|1.794114|1.996137|2.301903|2.308173|2.002132|3.660396|3.131806|20.089170|5.388376|3.799972|3.263939|2.945003|2.565122|2.589992|5.263671|5.080153|8.097228|7.918230|13.791937|36.858105|
|1.534713|1.720334|1.707068|1.878950|2.158442|2.193417|1.924580|3.485259|2.919588|18.406959|5.019309|3.714894|3.389057|3.101132|2.764256|2.800266|5.589607|4.459401|6.900200|6.870691|7.964450|13.747906|36.858105|
|1.640994|1.848361|1.820706|2.003755|2.330539|2.398463|2.091707|3.883409|3.258739|19.874994|5.784203|4.393839|4.200572|3.876751|3.411241|3.412924|6.801212|5.004322|7.323726|7.927164|6.885896|7.930840|13.762461|36.858105|
|1.856619|2.130625|2.097447|2.341597|2.801552|2.896032|2.453973|4.858410|4.249800|24.723721|8.251821|6.032616|5.534666|4.993979|4.025541|3.917731|8.130363|7.470748|9.743275|13.727607|7.946172|6.872350|7.952926|13.770714|36.858105|
|1.380797|1.527087|1.514036|1.647271|1.858319|1.888267|1.688794|2.938709|2.399352|15.426041|3.946561|2.965021|2.794508|2.603165|2.410561|2.462142|4.779106|3.343225|5.374789|4.536601|5.152616|7.824728|13.353767|7.833256|5.150075|53.358707|
|1.329279|1.455948|1.429901|1.536984|1.725434|1.776267|1.610887|2.758710|2.201605|13.986380|3.574365|2.784927|2.692372|2.497553|2.385324|2.490668|4.780812|2.893450|4.614679|3.741050|4.001656|5.324599|7.684698|6.220851|4.345839|18.659272|36.858105|
|1.382004|1.510797|1.469433|1.570315|1.771954|1.850312|1.684769|2.901933|2.288427|14.214169|3.741298|3.024587|2.969054|2.708781|2.626548|2.811545|5.426396|2.941368|4.589845|3.768840|3.841121|4.774116|6.646401|6.278075|4.514769|11.328730|16.059847|73.516695|
|1.202941|1.306884|1.288752|1.378502|1.526420|1.560290|1.429335|2.380196|1.883571|12.234844|2.973567|2.281326|2.220770|2.096719|2.027631|2.101185|3.956302|2.389741|3.920400|2.944849|3.180041|4.062808|5.103348|4.280877|3.281489|11.010240|12.571201|14.009042|36.858105|
|1.180145|1.286573|1.281266|1.379837|1.521389|1.534015|1.398003|2.321649|1.857886|12.326014|2.913586|2.170281|2.088115|1.992827|1.897741|1.930710|3.636168|2.395375|4.019150|2.942011|3.280193|4.277052|5.102236|4.065622|3.178657|11.009441|7.881611|9.479513|12.461428|36.858105|
|1.283644|1.414097|1.414344|1.539568|1.714236|1.718731|1.544770|2.625388|2.140548|14.192987|3.421494|2.503953|2.365018|2.245802|2.088119|2.105663|4.025316|2.908812|4.870764|3.732286|4.342621|6.215015|7.678634|5.326368|3.996274|18.651379|8.208918|9.809771|7.881375|12.570689|36.858105|
|1.287242|1.423609|1.436992|1.575623|1.748453|1.729823|1.546624|2.622098|2.160429|14.646319|3.422021|2.433118|2.274395|2.178162|1.999677|1.990292|3.804957|2.973271|5.124677|3.751631|4.507508|6.275853|6.639629|4.773067|3.832335|11.327508|5.518756|7.477392|5.332707|7.880371|16.065107|73.516695|
|3.777462|4.969464|7.538090|12.630355|7.523090|4.996502|4.395594|5.333057|4.027190|41.354354|4.321180|2.666114|2.489566|2.547910|2.196857|2.035715|3.839949|2.991846|5.916712|2.426110|2.233748|1.926272|1.801665|1.897336|2.187884|2.163544|1.472408|2.645298|1.332137|1.348281|1.505715|2.768533|36.858105|
|17.541292|8.838002|6.732012|4.598275|3.997430|4.312399|5.892908|4.607597|2.893851|20.859029|3.293227|2.333837|2.354562|2.413521|2.267007|2.157467|3.908947|2.120370|3.757303|1.841247|1.675687|1.505047|1.464174|1.568684|1.765894|1.801187|1.274924|2.351421|1.158452|1.138458|1.234928|2.203717|3.644637|0.500000|
|17.582073|8.837903|5.563080|4.145006|3.972089|4.747823|7.264803|5.197321|3.108258|20.998908|3.551712|2.599585|2.607422|2.593294|2.447477|2.393410|4.403799|2.232601|3.874122|1.943801|1.764187|1.582548|1.539783|1.651890|1.863858|1.889574|1.345584|2.502562|1.215626|1.184918|1.284344|2.276471|3.206902|0.301732|0.500000|
|17.541410|8.838028|6.734689|4.599095|3.996125|4.311304|5.890894|4.605652|2.893007|20.873096|3.288097|2.331800|2.272510|2.253958|2.094966|2.039849|3.789138|2.123751|3.779685|1.840696|1.697759|1.520200|1.462049|1.547979|1.738222|1.798151|1.271425|2.342303|1.155852|1.136769|1.233937|2.204415|3.646231|0.302262|0.301721|0.500000|
|7.081577|8.897446|17.688942|8.991139|5.698955|4.985436|5.656479|4.986411|3.333283|27.378351|3.644294|2.425192|2.339337|2.383909|2.140166|2.014312|3.742589|2.407077|4.456153|2.026806|1.861276|1.642446|1.565581|1.658676|1.885341|1.907537|1.326474|2.415166|1.204786|1.200964|1.318605|2.386009|7.008055|0.192976|0.141371|0.193133|0.500000|
|6.933835|8.883312|5.619924|4.884707|5.639119|8.913026|17.728504|9.557926|4.829495|28.833790|5.199863|3.867310|3.831031|3.686160|3.301437|3.236382|6.226644|3.033519|5.096739|2.550187|2.242211|1.964629|1.906788|2.080675|2.423388|2.288543|1.620582|3.039956|1.435752|1.392019|1.529013|2.699694|3.522468|0.151187|0.220188|0.151092|0.123872|0.500000|
|2.236326|2.595993|2.452363|2.690598|3.350022|3.767336|3.156876|7.036870|5.793354|27.980691|12.475586|17.667190|8.992449|5.791753|4.506306|4.900645|12.751357|7.363519|9.039437|7.659290|5.586173|4.542734|4.457582|5.279424|7.234395|4.701688|3.240275|6.347728|2.579884|2.425752|2.829306|4.816267|2.382661|0.057464|0.063581|0.057878|0.059866|0.089346|0.500000|
|2.759335|3.276077|2.971903|3.210138|4.148000|5.157835|4.253412|10.943290|7.524130|31.871685|12.508817|17.653441|9.015741|5.804634|4.512462|4.904038|12.749676|5.877787|8.100297|4.968351|3.997134|3.310188|3.185335|3.597407|4.559276|3.577686|2.505503|4.835670|2.091830|1.987447|2.256780|3.904627|2.699586|0.069136|0.079512|0.070534|0.070733|0.123820|0.303826|0.500000|
|2.584956|3.064551|2.922791|3.229936|4.027528|4.449811|3.698099|7.597022|5.945699|31.939695|8.771431|6.245209|8.823614|17.806507|8.435732|5.852254|10.458263|5.176083|7.744354|4.476297|3.377985|2.919956|3.027574|3.738818|4.880025|3.446024|2.381860|4.491807|2.020570|1.955059|2.220695|3.889899|2.817958|0.069253|0.072298|0.063918|0.070648|0.101167|0.139977|0.140658|0.500000|
|2.246086|2.472973|2.286069|2.365546|2.720418|3.056950|2.871558|4.780569|3.376028|19.725021|4.878627|4.023273|5.846267|8.434296|17.800835|8.838298|10.453379|3.111069|4.843965|3.024473|2.489332|2.315051|2.502049|3.042768|3.475479|3.028162|2.208614|4.279368|1.909861|1.796086|1.956825|3.342490|2.097363|0.061335|0.064942|0.055721|0.057218|0.083626|0.100603|0.100751|0.193003|0.500000|
|2.106916|2.270587|2.052681|2.091192|2.405262|2.780815|2.673896|4.473711|3.074813|17.333690|4.608978|4.300680|6.036345|5.809871|8.615568|17.841202|16.477623|2.907740|4.424261|2.945445|2.494906|2.368319|2.572567|3.064267|3.363391|3.158137|2.396893|4.854971|2.046789|1.860399|1.994949|3.329233|1.844295|0.056084|0.062494|0.053229|0.051509|0.081239|0.113956|0.113980|0.123033|0.195033|0.500000|
|1.805350|2.085807|2.120099|2.422935|2.849397|2.782885|2.337744|4.424564|3.993161|26.419811|6.838863|4.288269|3.391833|3.028460|2.534617|2.522937|5.225094|7.252442|12.755871|8.926359|17.749294|8.942505|5.661005|4.961670|5.655029|5.683862|3.366977|5.739745|2.799386|2.925572|3.748584|7.118558|2.348161|0.047076|0.049447|0.048257|0.053372|0.062390|0.135102|0.105976|0.085670|0.063149|0.063139|0.500000|
|1.490424|1.671699|1.679954|1.860584|2.113702|2.105253|1.846736|3.273851|2.758859|18.173217|4.552928|3.212826|2.784191|2.533536|2.245506|2.276109|4.571823|4.146282|6.957226|5.640784|8.934923|17.767628|8.917956|5.646981|4.955618|9.768616|5.010980|7.700125|4.100766|4.525098|6.596391|12.529710|1.812942|0.039296|0.041228|0.039944|0.043033|0.050301|0.104039|0.080366|0.069934|0.056923|0.058615|0.215530|0.500000|
|1.573092|1.754374|1.719268|1.871509|2.153461|2.230840|1.976497|3.569825|2.917075|17.891733|4.991567|3.899106|3.986971|3.799975|3.511475|3.519879|6.725680|4.073326|6.120463|5.646632|4.962605|5.646616|8.924107|17.767012|8.935989|9.783590|6.588559|12.457937|4.528681|4.108857|5.021962|7.716274|1.770404|0.042006|0.044170|0.041131|0.043711|0.055017|0.125725|0.090386|0.100338|0.088408|0.089177|0.107740|0.124230|0.500000|
|1.957863|2.251736|2.197025|2.440719|2.940922|3.090871|2.618818|5.250921|4.512538|25.451565|8.659638|6.599925|6.980550|6.665936|5.114399|4.758700|9.680787|6.828341|8.985460|8.887038|5.643102|4.954975|5.667132|8.974146|17.757965|5.695279|3.756006|7.127917|2.931842|2.805210|3.372885|5.746486|2.250257|0.051928|0.054799|0.050386|0.054588|0.072220|0.199731|0.133721|0.177967|0.119514|0.108890|0.124121|0.107626|0.216883|0.500000|
|1.172312|1.268244|1.247306|1.328169|1.466296|1.503763|1.385315|2.287358|1.796347|11.655955|2.814975|2.175892|2.102321|1.966346|1.908791|1.999531|3.783831|2.237660|3.678909|2.711173|2.949227|3.696009|4.367944|3.691261|2.949015|8.474401|8.980587|12.304942|17.590330|8.676328|6.054525|7.970684|1.281469|0.031296|0.032976|0.031390|0.032440|0.038774|0.068391|0.056185|0.052390|0.049853|0.054537|0.073508|0.106166|0.105988|0.073673|0.500000|
|1.169721|1.265491|1.245563|1.326669|1.463673|1.499375|1.381204|2.278089|1.789763|11.633741|2.802770|2.159612|2.146611|2.052920|2.016927|2.085711|3.857935|2.223070|3.649308|2.691553|2.817918|3.452820|4.322918|3.913668|3.051444|8.364930|8.959680|12.405624|17.600480|8.656603|5.958708|7.846819|1.281112|0.031403|0.032885|0.031163|0.032407|0.038632|0.067002|0.055056|0.054866|0.053283|0.056898|0.069237|0.094644|0.120495|0.077828|0.303230|0.500000|
|1.136218|1.235324|1.232521|1.325177|1.453500|1.461527|1.336496|2.197753|1.753385|11.726598|2.721633|2.018968|1.923945|1.829187|1.740021|1.774877|3.353570|2.231244|3.785991|2.688263|3.048454|3.908227|4.320259|3.453609|2.815729|8.360484|5.958686|7.847657|8.656585|17.601014|8.959088|12.411100|1.299494|0.030419|0.031659|0.030529|0.032186|0.036933|0.062407|0.051954|0.049935|0.045770|0.047647|0.077586|0.120292|0.094753|0.069320|0.220963|0.179500|0.500000|
|1.140896|1.241174|1.239353|1.333576|1.462748|1.469178|1.342469|2.208573|1.764040|11.812184|2.739839|2.026575|1.976792|1.916334|1.836124|1.849117|3.434699|2.243802|3.797769|2.707619|2.948400|3.689894|4.368632|3.700127|2.948782|8.478233|6.054992|7.968742|8.676640|17.590366|8.980944|12.298899|1.308679|0.030701|0.031771|0.030501|0.032364|0.037069|0.062019|0.051531|0.052572|0.048761|0.049550|0.073591|0.106030|0.106500|0.073728|0.177801|0.220976|0.303226|0.500000|
|3.337460|4.267732|5.876807|8.849300|6.683252|4.578986|3.943902|5.126788|3.998649|42.285980|4.361700|2.661492|2.424395|2.434518|2.092529|1.961619|3.744664|3.094693|6.275762|2.500762|2.342451|2.006534|1.849957|1.924200|2.213331|2.217096|1.500028|2.682227|1.358026|1.381186|1.548790|2.863399|17.536290|0.087703|0.080583|0.091686|0.152376|0.089956|0.066899|0.074967|0.074096|0.055090|0.049478|0.069628|0.052798|0.049461|0.062260|0.036354|0.036093|0.037124|0.037121|0.500000|
|3.335889|4.265363|5.873889|8.847855|6.687120|4.577228|3.941831|5.126327|3.999061|42.171908|4.372052|2.663346|2.523607|2.638106|2.262929|2.064613|3.858414|3.083652|6.174861|2.501682|2.285216|1.971855|1.854004|1.964040|2.270823|2.222512|1.505542|2.695400|1.362069|1.384100|1.550632|2.861790|17.536933|0.091609|0.080541|0.087705|0.152320|0.089917|0.066238|0.073260|0.082760|0.060472|0.051723|0.066211|0.051324|0.050994|0.065224|0.036203|0.036462|0.036923|0.037479|0.302242|0.500000|
|3.814123|4.716235|7.230004|8.860787|5.560599|4.160728|3.942393|4.509875|3.318330|31.148748|3.681407|2.340373|2.215252|2.271034|2.001113|1.864200|3.481153|2.558011|4.978337|2.132338|1.983493|1.737082|1.634283|1.713894|1.948345|1.984296|1.358860|2.440983|1.238375|1.252709|1.387754|2.547609|17.589638|0.104903|0.088284|0.104964|0.222903|0.089816|0.058697|0.066184|0.068946|0.053570|0.047399|0.057716|0.045728|0.044760|0.055641|0.033182|0.033179|0.033633|0.033861|0.301507|0.301491|0.500000|
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