Version2.2
2021-02-20T22:15:58Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
16-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@H]1CCc2c(sc3c2c(nc(n3)SCC(=O)Nc4ccc5c(c4)OCO5)N)C1 C36812258
RHF
6-31G(d)
(6D,7F)
C[C@H]1CCc2c(sc3c2c(nc(n3)SCC(=O)Nc4ccc5c(c4)OCO5)N)C1
C01[X(C20H20N4O3S2)]
141
C1
483
C[C@H]1CCc2c(C1)sc1c2c(N)nc(n1)SCC(=O)Nc1ccc2c(c1)OCO2
C[C@H]1CCc2c(C1)sc1c2c(N)nc(n1)SCC(=O)Nc1ccc2c(c1)OCO2
CCCC[NH+](C)Cc1c(O)ccc2C(=O)C(/Oc12)=C\c3cn(C)c4ccccc34
InChIKey=WZHNZYLKAMYZLN-LPYMAVHISA-O
InChI=1S/C24H26N2O3/c1-4-5-12-25(2)15-19-21(27)11-10-18-23(28)22(29-24(18)19)13-16-14-26(3)20-9-7-6-8-17(16)20/h6-11,13-14,27H,4-5,12,15H2,1-3H3/p+1/b22-13+
InChI=1/C24H26N2O3/c1-4-5-12-25(2)15-19-21(27)11-10-18-23(28)22(29-24(18)19)13-16-14-26(3)20-9-7-6-8-17(16)20/h6-11,13-14,27H,4-5,12,15H2,1-3H3/p+1/b22-13+/fC24H27N2O3/h25H/q+1
C[C@H]1CCc2c(sc3c2c(nc(n3)SCC(=O)Nc4ccc5c(c4)OCO5)N)C1
C01[X(C20H20N4O3S2)]
141
C01
483
C[C@H]1CCc2c(C1)sc1c2c(N)nc(n1)SCC(=O)Nc1ccc2c(c1)OCO2
C[C@H]1CC[C]2=C(C1)S[C]1[C]2[C]([N][C]([N]1)SCC(=O)N[C]1[CH][CH][C]2[C]([CH]1)OCO2)N
CCCC[NH](C)C[C]1[C](O)[CH][CH][C]2[C]1OC(=C[C]3[CH]N(C)[C]4[CH][CH][CH][CH][C]34)C2=O
InChIKey=KMURBEHDJNJIRL-UHFFFAOYSA-N
InChI=1S/C24H27N2O3/c1-4-5-12-25(2)15-19-21(27)11-10-18-23(28)22(29-24(18)19)13-16-14-26(3)20-9-7-6-8-17(16)20/h6-11,13-14,25,27H,4-5,12,15H2,1-3H3
InChI=1/C24H27N2O3/c1-4-5-12-25(2)15-19-21(27)11-10-18-23(28)22(29-24(18)19)13-16-14-26(3)20-9-7-6-8-17(16)20/h6-11,13-14,25,27H,4-5,12,15H2,1-3H3
2796.4543213267
-2006.4443966
1-A
28195.0259
112
371
483
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.11531 0.12797 0.13997 0.15230 0.17343 0.18985 0.19129 0.21340 0.21777 0.22215 0.22991 0.24512 0.25519 0.25858 0.26192 0.26716 0.26970 0.28047 0.28585 0.29658 0.29756 0.30383 0.30872 0.31045 0.31620 0.31672 0.32221 0.33199 0.33703 0.34421 0.34454 0.35898 0.36394 0.37279 0.37788 0.39208 0.39527 0.39860 0.40729 0.41255 0.41894 0.42758 0.43567 0.44147 0.46055 0.46456 0.48584 0.49614 0.50165 0.50702 0.51508 0.52410 0.53333 0.54081 0.54495 0.55665 0.56427 0.56776 0.58430 0.59811 0.60873 0.63125 0.65703 0.66092 0.67320 0.68194 0.68807 0.70200 0.70668 0.71206 0.72004 0.72681 0.72948 0.73416 0.73632 0.74350 0.74771 0.74938 0.77034 0.77691 0.77972 0.78607 0.79418 0.80355 0.81342 0.81590 0.81755 0.82027 0.83237 0.83359 0.83787 0.84941 0.85757 0.86213 0.87957 0.89228 0.89520 0.89979 0.90696 0.91572 0.91962 0.92492 0.93397 0.93480 0.94513 0.95144 0.96681 0.97014 0.97224 0.97690 0.98182 0.99871 1.00326 1.01468 1.02366 1.03499 1.03662 1.04571 1.05018 1.05401 1.06359 1.07343 1.08213 1.08442 1.09008 1.09453 1.10226 1.11100 1.11598 1.12003 1.12267 1.12630 1.13400 1.13662 1.13818 1.14461 1.15711 1.15816 1.16210 1.16239 1.16644 1.17574 1.18191 1.18696 1.19260 1.20056 1.20264 1.20389 1.20564 1.20853 1.21840 1.22689 1.23036 1.24517 1.24616 1.25223 1.25408 1.26550 1.26652 1.27728 1.28098 1.29338 1.29537 1.30059 1.31175 1.32263 1.33376 1.34122 1.34502 1.35565 1.36188 1.36411 1.39749 1.39998 1.40891 1.42366 1.43918 1.45120 1.45772 1.46387 1.48417 1.49736 1.51007 1.52924 1.54441 1.55142 1.55983 1.56926 1.58683 1.60131 1.61208 1.61662 1.61853 1.63353 1.64517 1.64820 1.67215 1.69174 1.70202 1.70921 1.73032 1.73118 1.73201 1.75680 1.75968 1.76413 1.77453 1.77886 1.78993 1.80278 1.81198 1.82243 1.83031 1.84354 1.84820 1.88118 1.88951 1.89309 1.93160 1.94600 1.97937 2.00612 2.01120 2.03848 2.03949 2.04762 2.05775 2.05975 2.08541 2.09160 2.09771 2.11253 2.12376 2.13004 2.13118 2.14117 2.15130 2.16108 2.16710 2.17264 2.17504 2.20081 2.20672 2.22155 2.22537 2.23140 2.23717 2.24382 2.24700 2.25245 2.25986 2.27182 2.29708 2.30454 2.31521 2.31947 2.34085 2.34600 2.36089 2.36972 2.37854 2.38859 2.40536 2.42590 2.43746 2.44763 2.46412 2.46597 2.48017 2.49475 2.49899 2.50378 2.51704 2.52605 2.53014 2.53602 2.54981 2.57573 2.58705 2.59377 2.59535 2.60799 2.62035 2.62550 2.63877 2.64340 2.68205 2.68355 2.69888 2.70850 2.71068 2.72451 2.73038 2.75385 2.77305 2.77463 2.78076 2.78820 2.80667 2.82514 2.83370 2.83541 2.86388 2.86769 2.88745 2.90387 2.92092 2.93510 2.94198 2.95107 2.96178 2.99901 3.00623 3.01713 3.02429 3.03975 3.05759 3.07089 3.07215 3.08609 3.10791 3.11344 3.12197 3.15586 3.15852 3.17989 3.23214 3.25700 3.27969 3.30403 3.34382 3.34720 3.39891 3.41363 3.42298 3.43355 3.45013 3.57492 3.67615 3.73158 3.82213 3.89717 4.31194 4.35732 4.36995 4.39089 4.49401 4.50448 4.53818 4.54239 4.55119 4.55490 4.58575 4.61831 4.65884 4.70263 4.70789 4.71272 4.72430 4.73094 4.74740 4.77210 4.78946 4.88900 4.90285 4.92294 4.95620 5.04741 5.05887 5.17107 5.39402
10.92365
3.2965 8.6245 1.2340
9.3151
|XX|YY|ZZ|XY|XZ|YZ|
-145.6803 -186.3267 -186.1503 0.5379 -0.4606 4.0901
|XX|YY|ZZ|XY|XZ|YZ|
27.0388 -13.6076 -13.4312 0.5379 -0.4606 4.0901
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
17.2704 62.3002 1.2333 -13.8294 139.3341 35.3841 -17.0882 8.6699 10.6910 2.8671
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-31858.4790 -2398.3422 -257.6081 -779.1990 -219.6616 99.0833 38.6196 -6.3149 2.1747 -6069.6061 -6023.2284 -453.1877 65.3015 35.5960 -25.0739
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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
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7.6189 13.7687 25.4442 30.8219 37.0660 63.8455 88.0949 92.7399 96.6890 104.1738 127.7549 130.0296 177.0625 193.7482 201.2523 222.4793 246.1655 252.8393 257.5077 269.6118 281.1878 293.9224 307.1737 339.2475 360.6952 377.6899 390.7613 395.9492 422.5347 462.3934 474.5635 479.7757 486.1882 489.3610 523.6906 529.6576 541.2338 578.0597 598.3317 608.8991 638.2324 643.7719 650.3144 662.4631 688.4361 701.6694 716.1206 765.3628 779.8253 784.4858 814.8607 841.7363 869.7356 881.6365 892.6249 901.0559 918.6481 942.5401 944.8896 956.1402 973.1259 1010.9692 1015.0013 1020.0367 1036.3449 1054.4392 1065.7596 1069.5834 1073.0113 1107.2682 1117.6097 1134.7380 1180.9550 1182.1672 1195.2943 1211.6238 1220.6416 1229.6078 1255.8145 1261.1896 1262.8810 1289.9082 1290.8877 1301.0095 1304.4118 1325.4264 1339.7779 1350.2512 1371.5504 1389.5418 1411.2149 1424.6418 1445.3818 1459.6937 1469.7743 1472.3180 1497.4025 1502.0545 1525.2633 1548.0918 1556.5501 1567.4956 1578.4312 1579.5599 1593.6853 1607.9245 1629.1425 1639.4952 1644.0846 1644.7314 1653.4799 1679.4881 1713.0578 1719.4823 1734.1150 1770.8119 1801.8243 1824.0434 1830.4255 1841.3595 1976.5686 3164.8236 3180.2000 3188.3651 3195.1630 3201.7721 3229.7787 3232.9852 3241.0795 3245.7377 3256.8147 3259.9771 3263.8919 3305.8170 3334.8942 3379.0871 3400.6850 3470.3637 3837.3634 3874.4729 3961.0756
5.8821 5.5033 6.7383 6.6796 5.5720 7.8183 2.5462 4.5539 3.0119 3.5139 3.7574 7.1783 5.9843 5.0625 6.3208 3.5079 4.6578 3.0931 1.4297 5.9502 2.9756 4.0647 4.2901 7.6995 4.8664 4.1221 3.0785 5.6467 1.3315 3.2050 3.0555 4.5826 6.3882 4.0551 5.6913 1.2683 1.2642 7.6121 5.6175 3.6537 2.3861 4.6386 6.6407 6.6365 4.0776 5.4723 6.9927 10.5779 6.4775 4.7094 7.4314 6.2014 2.7973 4.8869 2.9933 7.1179 5.3608 5.4760 1.3364 1.5385 1.6244 3.9699 1.9649 1.9535 3.8741 1.3601 4.1906 2.8787 1.3246 6.9887 2.1209 6.9362 2.0853 5.0956 2.7303 3.6930 1.8992 1.7944 1.9768 1.5640 1.9625 2.2599 1.5126 1.1717 2.0084 5.4482 1.5275 1.3577 1.4426 1.7932 1.6522 1.4592 3.9416 1.5014 1.5019 1.9982 2.8013 3.1566 1.5034 2.6217 1.7583 1.3349 2.6241 3.3905 1.6369 1.1519 1.0986 1.0825 1.0554 1.0518 1.1088 3.1097 1.1561 8.2937 2.0645 8.3573 7.1220 1.2884 5.7702 6.8074 9.2699 1.0718 1.0819 1.0664 1.0484 1.0546 1.0985 1.0898 1.1043 1.0645 1.0596 1.1024 1.1030 1.1064 1.1081 1.0933 1.0937 1.0930 1.0490 1.0781 1.1011
0.0002 0.0006 0.0026 0.0037 0.0045 0.0188 0.0116 0.0231 0.0166 0.0225 0.0361 0.0715 0.1105 0.1120 0.1508 0.1023 0.1663 0.1165 0.0559 0.2548 0.1386 0.2069 0.2385 0.5221 0.3730 0.3464 0.2770 0.5216 0.1401 0.4037 0.4054 0.6215 0.8897 0.5721 0.9196 0.2096 0.2182 1.4987 1.1849 0.7981 0.5727 1.1327 1.6547 1.7160 1.1386 1.5874 2.1128 3.6508 2.3209 1.7076 2.9073 2.5887 1.2467 2.2380 1.4052 3.4049 2.6655 2.8662 0.7030 0.8287 0.9063 2.3906 1.1927 1.1975 2.4515 0.8910 2.8044 1.9403 0.8985 5.0484 1.5608 5.2622 1.7135 4.1957 2.2983 3.1942 1.6673 1.5984 1.8368 1.4657 1.8441 2.2154 1.4851 1.1685 2.0134 5.6391 1.6155 1.4584 1.5989 2.0399 1.9386 1.7449 4.8516 1.8848 1.9116 2.5521 3.7008 4.1961 2.0607 3.7019 2.5100 1.9324 3.8520 4.9841 2.4495 1.7546 1.7180 1.7144 1.6807 1.6764 1.7860 5.1680 1.9988 14.4475 3.6578 15.4405 13.6231 2.5256 11.3906 13.5991 21.3379 6.3253 6.4470 6.3873 6.3063 6.3700 6.7515 6.7114 6.8349 6.6073 6.6217 6.9027 6.9229 7.1239 7.2607 7.3553 7.4520 7.7559 9.1012 9.5351 10.1789
0.2588 0.1684 0.1843 3.5915 0.0533 0.2215 18.2143 0.8434 1.6273 0.3085 0.6177 0.4185 3.5877 0.6581 1.5824 1.6767 8.8100 1.9359 1.6947 0.6135 0.4398 4.8057 5.9479 11.6059 1.0577 0.2228 24.9263 0.8570 166.7998 0.0326 0.4132 5.2614 3.4719 1.0455 4.3610 59.8485 192.6054 32.0605 8.4014 0.6119 0.0221 1.0658 1.4253 1.1791 1.8769 10.4567 9.9661 2.5664 9.0970 0.8044 1.8287 19.9881 2.3257 27.2722 19.2944 14.3903 5.1697 68.1491 6.4232 86.1499 11.9359 11.5926 3.5256 11.1937 7.0190 0.6970 13.1013 2.7130 0.3592 14.5697 1.4228 56.6017 45.0448 73.0176 3.2348 118.3722 44.6137 0.1455 6.1439 17.4142 18.1778 5.4348 2.1893 13.7535 129.6180 13.5526 583.5001 251.8203 1.7158 39.7083 17.9679 48.3421 1.0953 28.0793 4.7392 30.0609 293.9705 60.7838 18.5624 104.3613 11.5831 2.8799 111.7689 118.6605 53.0725 52.5599 1.4852 0.5084 3.4783 6.7912 2.4756 632.0898 0.1833 337.3339 683.5597 573.2368 7.1479 251.7718 70.0677 13.6906 211.1146 35.2582 4.5339 28.1948 10.7991 93.1138 28.2684 25.9861 37.4088 141.8480 16.6999 73.4464 52.9124 2.8306 63.6465 7.2806 6.2826 4.1280 56.8147 27.9852 55.6510
0.3432 1.8261 0.3586 0.8109 1.2063 2.1354 0.4829 0.1366 0.2410 0.0794 0.1673 2.3118 0.2637 0.0273 0.9652 0.4044 0.5915 0.0626 0.1365 1.7701 0.5939 0.6939 1.8420 1.8768 2.9315 2.0781 0.6176 4.6853 5.0967 3.1484 0.1746 0.1582 3.0811 3.4267 1.6530 2.8010 4.6912 1.0299 5.3610 3.4833 0.3931 2.3952 3.8480 8.2249 2.1574 14.5672 5.4584 0.4691 5.2383 1.6588 3.5264 13.4015 7.4048 1.0729 4.8416 22.7795 10.0812 0.4707 2.1204 0.5406 0.5793 8.8397 5.4888 2.6397 0.4724 0.5450 6.3352 6.6093 2.9540 2.2787 5.1935 1.0766 16.6448 3.2889 7.6634 15.9490 11.2733 5.0556 21.3380 1.7525 15.4283 7.5354 4.1880 12.2373 9.4416 23.3811 6.8081 6.9535 45.0794 75.0048 46.6981 3.4079 13.5876 12.7082 3.4804 15.6114 2.0538 50.8445 11.8660 18.1778 4.5293 1.9625 6.5319 4.9129 19.2742 22.8782 27.3043 6.9499 21.3308 20.8925 10.1471 0.7302 26.2086 179.1575 11.0313 377.4178 103.5974 12.2888 10.7144 84.6550 25.8642 70.6771 135.7193 64.4409 29.1650 191.2003 57.8796 114.4847 44.6206 187.9351 56.8518 85.2410 110.8640 29.6398 153.7987 59.4900 111.6431 51.3516 102.3380 53.7554 47.1409
0.7488 0.7498 0.6967 0.7494 0.7498 0.7471 0.7008 0.4290 0.2646 0.6091 0.7098 0.2539 0.4399 0.3236 0.7489 0.7500 0.5394 0.6103 0.6492 0.7500 0.4862 0.7209 0.5286 0.3174 0.7492 0.1247 0.4065 0.7488 0.4338 0.3909 0.7445 0.7094 0.4668 0.4722 0.1680 0.7448 0.4348 0.6806 0.1694 0.2231 0.6490 0.5099 0.6730 0.6865 0.7492 0.1328 0.2918 0.6949 0.1290 0.4277 0.4532 0.3354 0.1256 0.7416 0.3903 0.1203 0.2143 0.2450 0.7485 0.7147 0.4999 0.1057 0.6565 0.5273 0.4928 0.6794 0.3740 0.7159 0.7433 0.3577 0.4677 0.5679 0.2394 0.4887 0.6742 0.3719 0.2122 0.1781 0.3569 0.6679 0.4164 0.4212 0.7339 0.7500 0.2725 0.5999 0.7263 0.7353 0.2397 0.3019 0.3858 0.3422 0.3772 0.4292 0.7390 0.1752 0.6757 0.2034 0.5668 0.4579 0.3695 0.7434 0.6364 0.1544 0.4706 0.4713 0.6066 0.4032 0.7432 0.7500 0.5816 0.6500 0.4932 0.4306 0.6049 0.3372 0.2307 0.7025 0.3006 0.4866 0.2295 0.2540 0.3247 0.4571 0.1076 0.0138 0.6574 0.2139 0.6200 0.1632 0.0345 0.6142 0.7087 0.7462 0.5102 0.2824 0.3390 0.1998 0.1408 0.1480 0.7328
0.8564 0.8570 0.8212 0.8568 0.8570 0.8552 0.8241 0.6004 0.4184 0.7571 0.8303 0.4050 0.6110 0.4890 0.8564 0.8571 0.7008 0.7580 0.7873 0.8571 0.6543 0.8378 0.6916 0.4819 0.8566 0.2218 0.5781 0.8564 0.6051 0.5621 0.8536 0.8300 0.6365 0.6415 0.2877 0.8538 0.6061 0.8099 0.2897 0.3648 0.7872 0.6754 0.8045 0.8141 0.8566 0.2345 0.4518 0.8200 0.2285 0.5991 0.6237 0.5023 0.2232 0.8516 0.5614 0.2148 0.3530 0.3936 0.8561 0.8336 0.6666 0.1911 0.7926 0.6905 0.6602 0.8091 0.5444 0.8344 0.8527 0.5269 0.6374 0.7244 0.3863 0.6566 0.8054 0.5422 0.3502 0.3024 0.5261 0.8009 0.5880 0.5927 0.8465 0.8571 0.4283 0.7499 0.8415 0.8475 0.3867 0.4638 0.5568 0.5099 0.5477 0.6006 0.8499 0.2981 0.8064 0.3381 0.7235 0.6282 0.5396 0.8528 0.7778 0.2675 0.6400 0.6406 0.7551 0.5747 0.8527 0.8571 0.7355 0.7879 0.6606 0.6019 0.7538 0.5043 0.3749 0.8253 0.4623 0.6546 0.3733 0.4051 0.4903 0.6274 0.1943 0.0273 0.7933 0.3524 0.7654 0.2806 0.0667 0.7610 0.8295 0.8547 0.6757 0.4404 0.5064 0.3331 0.2469 0.2579 0.8458
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
6 6 1 6 6 6 6 16 6 6 6 7 6 7 16 6 6 8 7 6 6 6 6 6 6 8 6 8 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 14.00307 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
3149.8390 48772.0208 51795.6995
0.99998 0.00614 -0.00052 -0.00614 0.99998 0.00201 0.00053 -0.00200 1.00000
1
0.02750 0.00178 0.00167
0.57296 0.03700 0.03484
10.96 19.81 36.61 44.35 53.33 91.86 126.75 133.43 139.11 149.88 183.81 187.08 254.75 278.76 289.56 320.10 354.18 363.78 370.50 387.91 404.57 422.89 441.95 488.10 518.96 543.41 562.22 569.68 607.93 665.28 682.79 690.29 699.52 704.08 753.47 762.06 778.71 831.70 860.87 876.07 918.27 926.24 935.66 953.14 990.51 1009.55 1030.34 1101.19 1121.99 1128.70 1172.40 1211.07 1251.36 1268.48 1284.29 1296.42 1321.73 1356.10 1359.49 1375.67 1400.11 1454.56 1460.36 1467.61 1491.07 1517.10 1533.39 1538.89 1543.82 1593.11 1607.99 1632.63 1699.13 1700.87 1719.76 1743.26 1756.23 1769.13 1806.84 1814.57 1817.00 1855.89 1857.30 1871.86 1876.76 1906.99 1927.64 1942.71 1973.36 1999.24 2030.42 2049.74 2079.58 2100.17 2114.68 2118.34 2154.43 2161.12 2194.51 2227.36 2239.53 2255.28 2271.01 2272.63 2292.96 2313.44 2343.97 2358.87 2365.47 2366.40 2378.99 2416.41 2464.71 2473.95 2495.00 2547.80 2592.42 2624.39 2633.57 2649.31 2843.84 4553.48 4575.60 4587.35 4597.13 4606.64 4646.93 4651.54 4663.19 4669.89 4685.83 4690.38 4696.01 4756.33 4798.17 4861.75 4892.83 4993.08 5521.11 5574.50 5699.10
0.411850
0.436390
0.437334
0.352761
-2006.032546
-2006.008007
-2006.007062
-2006.091635
2.836592D-04
MUNgauss
RevisionA2.1
retrievium
20-Feb-2021
DUDE C[C@H]1CCc2c(sc3c2c(nc(n3)SCC(=O)Nc4ccc5c(c4)OCO5)N)C1 C36812258
RHF
6-31G(d)
(6D,10F)
C1
428.097684
|X|Y|Z|
161.836197 42.571796 13.843685
45.689505
26
|36.858105|
|12.465899|36.858105|
|8.915961|17.495363|0.500000|
|7.513214|12.438814|0.247821|36.858105|
|4.884629|7.492242|0.194816|12.431537|36.858105|
|4.369914|6.625254|0.173333|7.568856|12.609485|36.858105|
|4.947117|7.610653|0.188074|6.781791|7.649621|14.226843|36.858105|
|3.551655|4.588523|0.121320|4.184116|4.704337|7.338079|10.842123|388.023441|
|3.011367|3.879998|0.105631|3.937519|4.990629|8.047544|7.652835|77.985090|36.858105|
|3.281815|4.413800|0.120615|4.870279|7.186207|13.055200|8.213164|52.287776|13.722348|36.858105|
|2.743445|3.496155|0.097280|3.976246|5.717625|7.231064|5.148380|34.790734|8.127599|13.538622|36.858105|
|2.338142|2.865350|0.079869|3.135898|4.103060|5.025185|4.090835|30.894661|7.182592|8.020176|14.383306|53.358707|
|2.272694|2.756417|0.076439|2.897997|3.611728|4.633605|4.117773|35.108104|8.617909|7.128351|8.379297|19.586232|36.858105|
|2.494025|3.058408|0.084112|3.107479|3.789452|5.232203|5.024609|50.325767|14.405044|7.892348|6.946092|10.996963|14.527887|53.358707|
|1.886116|2.204157|0.061256|2.285280|2.707669|3.244905|3.026941|25.704319|4.998397|4.291510|4.872296|9.669605|10.778221|10.029065|388.023441|
|1.742470|2.018566|0.056340|2.142984|2.553697|2.896238|2.610627|20.505404|3.845581|3.714663|4.611261|9.177923|6.922185|6.531136|74.835769|36.858105|
|1.533112|1.742281|0.048618|1.830914|2.121245|2.358414|2.179073|17.100803|3.005833|2.876405|3.370014|5.967697|4.611065|4.952589|49.584344|12.518947|36.858105|
|1.473148|1.662718|0.046355|1.724013|1.968950|2.205143|2.081476|16.666335|2.852351|2.652040|2.984790|5.126100|4.187331|4.753558|47.149510|7.967324|15.940216|73.516695|
|1.442029|1.626257|0.045419|1.723499|1.986525|2.151560|1.973304|15.051560|2.593435|2.563814|3.025457|5.116983|3.700373|4.082154|34.065942|7.944763|13.986899|14.939391|53.358707|
|1.302827|1.451359|0.040532|1.529739|1.733863|1.855666|1.722629|13.071177|2.182233|2.154536|2.472834|4.001884|2.919796|3.369387|25.882399|5.040509|7.605676|11.536348|18.363032|36.858105|
|1.232524|1.364242|0.038063|1.423098|1.594681|1.715909|1.617294|12.418509|2.034742|1.973709|2.208796|3.531919|2.659363|3.155247|23.978975|4.207826|6.266532|11.661797|10.519235|13.765901|36.858105|
|1.130998|1.241043|0.034627|1.291659|1.432276|1.525625|1.445580|11.007014|1.769744|1.725576|1.907470|2.974865|2.224249|2.696152|19.229389|3.221576|4.292204|7.952685|6.938049|7.874409|13.587495|36.858105|
|1.097263|1.200728|0.033525|1.256229|1.391179|1.464502|1.380034|10.362259|1.662244|1.644005|1.825983|2.811508|2.059001|2.495233|17.209084|2.923004|3.692867|6.458413|6.236759|6.934783|8.035481|13.985940|36.858105|
|1.146141|1.259038|0.035181|1.327945|1.480934|1.548861|1.444081|10.735586|1.740360|1.744639|1.967411|3.032965|2.173951|2.598234|17.884714|3.165730|3.922084|6.444352|7.146007|8.050967|6.959845|7.976409|13.806443|36.858105|
|1.248455|1.383563|0.038672|1.467099|1.656248|1.741255|1.608144|11.972958|1.978765|1.991441|2.289241|3.602147|2.553775|2.980713|21.287282|4.026305|5.145948|7.863320|10.861532|13.539745|7.858775|6.773993|7.930893|13.976429|36.858105|
|1.086934|1.187121|0.033180|1.254261|1.389903|1.437461|1.340364|9.857663|1.581705|1.599058|1.793233|2.711689|1.925772|2.327392|15.383807|2.655056|3.113264|5.139862|5.368135|5.190573|4.673850|5.413261|8.542315|14.063420|7.784470|73.516695|
|1.014131|1.101458|0.030790|1.155822|1.270384|1.315682|1.237694|9.137211|1.448249|1.453050|1.607059|2.413826|1.736690|2.128580|13.892786|2.317141|2.713026|4.640253|4.447313|4.214879|4.214317|5.364981|8.609873|8.611999|5.370468|23.994829|36.858105|
|1.019922|1.108644|0.030951|1.157878|1.271870|1.329356|1.257651|9.385760|1.486473|1.474642|1.622486|2.457874|1.795769|2.206189|14.670756|2.420976|2.921393|5.144507|4.718865|4.656604|5.166476|7.719137|13.981214|8.533852|5.396063|14.917390|13.561079|73.516695|
|2.683802|3.366712|0.094360|4.029676|5.912272|6.026541|4.289332|26.954261|5.249511|7.822670|14.010824|11.398120|5.457124|6.325882|27.366579|4.025614|3.067966|4.767233|3.934332|2.395951|2.111103|1.844582|1.796548|1.962831|2.281643|3.223270|1.613224|2.856342|53.358707|
|7.537361|12.411863|0.247919|7.601342|6.323144|7.525020|12.666479|47.692530|4.808132|5.045243|3.726323|4.223523|3.109954|4.952439|17.427600|2.164618|1.859423|3.183241|2.324690|1.516760|1.434384|1.297648|1.244668|1.297604|1.428911|2.159053|1.128691|2.034387|4.567807|36.858105|
|17.547029|8.780610|0.214381|6.800217|4.547582|3.853005|4.087641|21.619998|2.692942|2.977965|2.570566|2.990582|2.108428|3.088822|12.565028|1.658364|1.465616|2.495440|1.891637|1.260433|1.189808|1.095722|1.067968|1.118282|1.215501|1.893759|0.993783|1.769862|3.512654|5.479831|0.500000|
|17.542796|8.773451|0.212005|5.468856|4.048964|3.862371|4.538558|24.664163|2.859791|3.013626|2.525724|2.986063|2.166819|3.266392|12.948944|1.668268|1.478113|2.542854|1.886632|1.257048|1.196021|1.099652|1.064222|1.106688|1.201513|1.864741|0.982509|1.761009|3.315217|6.915952|0.301700|0.500000|
|17.530589|8.777077|0.173493|6.833707|4.491108|4.078333|4.612458|24.301269|2.898465|3.127209|2.631579|3.078570|2.207604|3.295817|13.116197|1.704204|1.504888|2.574388|1.928580|1.282758|1.215379|1.116729|1.083442|1.130511|1.229574|1.907163|1.001551|1.792187|3.498646|6.768279|0.301462|0.301489|0.500000|
|7.000283|8.810774|0.210492|17.538306|8.853801|5.539618|4.946252|24.177335|3.283641|3.999891|3.486188|3.823341|2.570226|3.665882|14.764426|1.986894|1.715091|2.865245|2.222683|1.459677|1.355992|1.237793|1.210956|1.283219|1.412108|2.168235|1.124425|1.992931|5.027152|5.513906|0.207818|0.141588|0.174548|0.500000|
|6.792075|8.868508|0.174542|17.511313|8.855368|6.604358|6.236923|28.997874|3.799685|4.553730|3.754211|4.114906|2.825036|4.134984|15.996069|2.104399|1.806610|3.031616|2.315248|1.513186|1.410855|1.281964|1.246075|1.315073|1.450468|2.208561|1.145661|2.043502|5.116616|7.011810|0.165375|0.139820|0.201990|0.303214|0.500000|
|4.481471|6.527887|0.197591|8.836014|17.472818|8.900779|6.104303|29.464401|4.480458|6.263112|5.448925|5.410844|3.446320|4.809162|18.665004|2.518391|2.098329|3.451007|2.692659|1.729885|1.586304|1.427314|1.391173|1.485191|1.660721|2.484507|1.276502|2.263507|8.136999|5.278049|0.121513|0.106166|0.110172|0.221248|0.174464|0.500000|
|4.073740|5.504641|0.141127|8.864712|17.545048|8.898592|5.834515|29.073236|4.590537|6.629027|5.966517|5.786978|3.610082|4.955490|19.390217|2.641730|2.185715|3.568259|2.813736|1.798969|1.641061|1.472694|1.437033|1.539719|1.728703|2.573520|1.315729|2.333402|9.257612|4.896634|0.108126|0.094911|0.109179|0.208114|0.222058|0.302729|0.500000|
|1.770296|2.061329|0.058247|2.190415|2.641357|2.960458|2.629774|20.207902|3.794755|3.792772|4.861652|9.569300|6.494653|6.198175|56.268549|17.602236|8.901680|11.068102|9.648671|4.716825|3.875307|3.046592|2.827224|3.110676|3.956478|4.702752|2.297897|4.200783|5.947319|2.181263|0.047070|0.047047|0.047680|0.056769|0.058926|0.073865|0.075535|0.500000|
|1.778579|2.060958|0.056965|2.228748|2.669733|2.989906|2.651532|20.354590|3.830179|3.832650|4.904983|9.647919|6.560791|6.251655|56.308072|17.610875|8.871382|10.883261|9.836307|4.755980|3.886391|3.052259|2.836181|3.128114|3.991902|4.729637|2.296046|4.213775|5.988257|2.197283|0.047079|0.046908|0.048634|0.057433|0.061375|0.072278|0.078450|0.303378|0.500000|
|1.488049|1.684257|0.047069|1.804522|2.098739|2.247758|2.030619|15.214741|2.646802|2.683769|3.249849|5.479039|3.760054|4.088941|32.194507|7.826321|9.482640|10.890984|26.074210|9.338524|5.754002|4.272298|4.112942|4.981198|7.719130|6.984270|3.167801|5.738712|4.341019|1.753312|0.039975|0.039517|0.040576|0.047664|0.049374|0.058274|0.061264|0.211624|0.220760|0.500000|
|1.260978|1.398038|0.038975|1.449387|1.622984|1.766609|1.677672|13.079521|2.142103|2.042835|2.263928|3.652324|2.828051|3.375147|26.566668|4.442835|6.875011|15.157428|9.565287|8.951415|17.839302|8.898821|5.706158|5.006588|5.618842|6.585824|3.445185|7.383035|2.891401|1.482788|0.033666|0.034088|0.034543|0.038158|0.039942|0.044685|0.046135|0.110407|0.110457|0.143691|0.500000|
|1.086697|1.187424|0.033112|1.228732|1.353440|1.444484|1.379967|10.558726|1.677905|1.623705|1.772109|2.742800|2.074912|2.553790|17.897117|2.873675|3.724434|7.195443|5.618612|5.616599|8.838362|17.745234|8.949183|5.656424|4.902527|7.770641|4.649496|12.105601|2.319722|1.245026|0.029215|0.029448|0.029833|0.032693|0.033915|0.037409|0.038489|0.075322|0.075364|0.097725|0.213941|0.500000|
|1.289825|1.433197|0.040089|1.532350|1.740251|1.812702|1.656621|12.180034|2.026185|2.072961|2.417693|3.780388|2.607747|3.018501|21.039437|4.065624|4.800350|7.052829|9.929677|8.760673|5.593562|4.901153|5.643956|8.964561|17.724755|12.270259|4.674167|7.775559|3.346062|1.469726|0.034989|0.034334|0.035253|0.041114|0.042009|0.048639|0.050813|0.114200|0.115585|0.234475|0.123349|0.106679|0.500000|
|0.993336|1.077709|0.030231|1.127607|1.238007|1.279443|1.204761|8.875831|1.402026|1.408295|1.553854|2.323035|1.669709|2.053767|13.271577|2.196121|2.540923|4.358585|4.101283|3.774130|3.772846|4.659134|6.702671|6.706737|4.666480|16.567171|17.584184|16.565219|2.127424|1.101418|0.027089|0.026776|0.027181|0.030537|0.030939|0.034712|0.035492|0.061327|0.059895|0.081566|0.087745|0.115715|0.116404|0.500000|
|0.977962|1.057939|0.029500|1.111554|1.215651|1.253869|1.181462|8.690403|1.369245|1.376361|1.515001|2.257349|1.622426|2.000997|12.842294|2.114990|2.432812|4.170531|3.915689|3.572598|3.570407|4.400988|6.295568|6.304227|4.411805|16.589436|17.669310|16.605539|2.076505|1.082209|0.026650|0.026305|0.026895|0.030096|0.030694|0.033853|0.035042|0.057979|0.058860|0.078276|0.083566|0.110493|0.111277|0.297150|0.500000|
|2.950209|3.764457|0.107075|4.670023|7.329657|6.491234|4.469626|26.267806|4.757979|7.140791|9.354666|8.227019|4.450746|5.513375|23.255339|3.354998|2.662460|4.211533|3.447822|2.147986|1.912947|1.692894|1.656648|1.802600|2.066279|2.990590|1.507139|2.658944|26.120738|3.581401|0.079767|0.073363|0.077407|0.121007|0.116225|0.223894|0.237000|0.101051|0.099563|0.076925|0.053386|0.043689|0.061695|0.040760|0.039731|0.500000|
|2.366540|2.880741|0.081382|3.359917|4.569472|4.608974|3.532554|23.151049|4.395515|5.798808|9.543350|10.855703|5.139689|5.681055|27.663617|4.400933|3.327760|5.044344|4.364837|2.625629|2.268448|1.972441|1.934186|2.141973|2.523454|3.512303|1.738348|3.058746|26.042296|2.863996|0.063845|0.060329|0.063124|0.087851|0.087876|0.131789|0.142917|0.137852|0.135201|0.100922|0.062732|0.050156|0.076747|0.046786|0.045472|0.314543|0.500000|
|7.111282|8.808859|0.174560|6.624281|5.312197|6.061956|8.935553|42.561090|4.330912|4.419983|3.377603|3.915966|2.909671|4.617300|16.631199|2.066783|1.791226|3.078997|2.243553|1.470717|1.395924|1.266428|1.214442|1.262981|1.386197|2.103931|1.102007|1.989078|4.165827|17.497669|0.142532|0.180463|0.209184|0.138608|0.198805|0.121092|0.123959|0.057135|0.058725|0.046884|0.040106|0.033826|0.039521|0.029793|0.029443|0.089166|0.073349|0.500000|
|6.717139|8.814695|0.220625|5.533888|4.871770|5.763145|8.916787|45.653864|4.386092|4.336712|3.308649|3.876764|2.916212|4.689096|16.731115|2.059229|1.787849|3.089192|2.228892|1.462177|1.392364|1.262990|1.208255|1.253285|1.374268|2.084872|1.094961|1.978415|4.037333|17.534540|0.139394|0.200963|0.161684|0.123483|0.140984|0.122352|0.108784|0.057749|0.057309|0.046394|0.040113|0.033794|0.039077|0.029757|0.029137|0.087042|0.071847|0.303824|0.500000|
2004.643901
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