Version2.0
2020-01-16T20:26:14Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
18-Nov-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)S(=O)(=O)c1cccc(c1)[C@@H]2c3cc4c(cc3C(=O)[C@H]([C@H]2C(=O)c5ccccc5)SC)OCO4 C39484695
RHF
6-31G(d)
(6D,7F)
CC(C)S(=O)(=O)c1cccc(c1)[C@@H]2c3cc4c(cc3C(=O)[C@H]([C@H]2C(=O)c5ccccc5)SC)OCO4
C01[X(C28H26O6S2)]
180
C1
600
CS[C@H]1[C@H]([C@H](c2cccc(c2)S(=O)(=O)C(C)C)c2c(C1=O)cc1c(c2)OCO1)C(=O)c1ccccc1
CS[C@H]1[C@H]([C@H](c2cccc(c2)S(=O)(=O)C(C)C)c2c(C1=O)cc1c(c2)OCO1)C(=O)c1ccccc1
CS[C@H]1[C@H]([C@H](c2cccc(c2)[S](=O)(=O)C(C)C)c3cc4OCOc4cc3C1=O)C(=O)c5ccccc5
InChIKey=IGYDMIRFNWICKT-SKVJQKLOSA-N
InChI=1S/C28H26O6S2/c1-16(2)36(31,32)19-11-7-10-18(12-19)24-20-13-22-23(34-15-33-22)14-21(20)27(30)28(35-3)25(24)26(29)17-8-5-4-6-9-17/h4-14,16,24-25,28H,15H2,1-3H3/t24-,25-,28+/m1/s1
InChI=1/C28H26O6S2/c1-16(2)36(31,32)19-11-7-10-18(12-19)24-20-13-22-23(34-15-33-22)14-21(20)27(30)28(35-3)25(24)26(29)17-8-5-4-6-9-17/h4-14,16,24-25,28H,15H2,1-3H3/t24-,25-,28+/m1/s1
CC(C)S(=O)(=O)c1cccc(c1)[C@@H]2c3cc4c(cc3C(=O)[C@H]([C@H]2C(=O)c5ccccc5)SC)OCO4
C01[X(C28H26O6S2)]
180
C01
600
CS[C@H]1[C@H]([C@H](c2cccc(c2)S(=O)(=O)C(C)C)c2c(C1=O)cc1c(c2)OCO1)C(=O)c1ccccc1
CS[C@H]1[C@H]([C@H](c2cccc(c2)S(C(C)C)(O)O)c2c(C1=O)cc1c(c2)OCO1)C(=O)c1ccccc1
CS[C@H]1[C@H]([C@H](c2cccc(c2)[S](O)(O)C(C)C)c3cc4OCOc4cc3C1=O)C(=O)c5ccccc5
InChIKey=QAOBJGHZUMYORI-SKVJQKLOSA-N
InChI=1S/C28H28O6S2/c1-16(2)36(31,32)19-11-7-10-18(12-19)24-20-13-22-23(34-15-33-22)14-21(20)27(30)28(35-3)25(24)26(29)17-8-5-4-6-9-17/h4-14,16,24-25,28,31-32H,15H2,1-3H3/t24-,25-,28+/m1/s1
InChI=1/C28H28O6S2/c1-16(2)36(31,32)19-11-7-10-18(12-19)24-20-13-22-23(34-15-33-22)14-21(20)27(30)28(35-3)25(24)26(29)17-8-5-4-6-9-17/h4-14,16,24-25,28,31-32H,15H2,1-3H3/t24-,25-,28+/m1/s1
4328.9092238832
-2319.5887671
1-A
20164.7664
137
463
600
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10.62650
-1.5809 5.3608 -3.3062
6.4938
|XX|YY|ZZ|XY|XZ|YZ|
-230.7514 -216.6652 -219.3826 37.2842 -7.7428 3.7582
|XX|YY|ZZ|XY|XZ|YZ|
-8.4850 5.6012 2.8838 37.2842 -7.7428 3.7582
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
41.1380 117.2705 -20.9765 -127.5704 21.8844 58.2970 -13.0292 10.2131 -36.0214 4.2323
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
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15.2899 17.0432 25.9423 29.0318 40.3268 45.6508 48.6507 61.6971 62.2630 73.5701 80.0764 92.4830 98.4558 122.8344 128.5369 144.5421 166.4778 175.0469 181.1070 191.7266 205.0774 223.7823 231.9421 237.0965 237.9324 245.5875 249.0236 271.8058 280.6427 293.2566 316.9570 322.5846 347.8623 362.5485 383.5744 406.9186 416.9440 435.3411 453.4734 457.1401 470.7690 482.7860 494.3266 502.0666 527.2095 564.9068 572.9687 580.5722 620.0802 642.1237 644.3148 671.5891 676.5397 683.3483 719.6341 731.9986 749.1486 760.6226 769.1069 774.2648 781.3870 788.3221 793.7933 807.4143 823.7246 840.1349 856.3999 870.9846 902.1076 909.9189 917.2559 954.6258 960.1648 974.4697 980.6323 999.4080 1031.2203 1032.0326 1045.2568 1053.3006 1059.9358 1068.0966 1076.9903 1088.5000 1088.8964 1091.1800 1100.2784 1108.3739 1114.1667 1116.5378 1129.0694 1133.8735 1137.2017 1138.9244 1177.7508 1179.1302 1189.3144 1193.3701 1199.1625 1210.2990 1216.6855 1230.7518 1232.6144 1240.1954 1253.0706 1262.3861 1285.8313 1302.7130 1307.7885 1308.4069 1322.4499 1328.2158 1337.4984 1338.9745 1345.9283 1353.9300 1361.1158 1385.2455 1408.4250 1414.7641 1425.9417 1439.8404 1460.5911 1464.7422 1466.8357 1474.7735 1478.5871 1509.2818 1524.4758 1548.2687 1555.1487 1575.1784 1577.1803 1595.6797 1599.3553 1611.9412 1615.0764 1629.5442 1632.3236 1637.5440 1645.4052 1653.6444 1659.4861 1668.6027 1669.6026 1714.4508 1780.6444 1780.7453 1804.4912 1805.6541 1805.9000 1822.5055 1969.3625 1976.1078 3220.4261 3225.7810 3231.6623 3235.9882 3253.2223 3261.9613 3262.7075 3285.7818 3291.0003 3293.2558 3307.5472 3318.1809 3320.9908 3338.2475 3341.5654 3361.4998 3363.7958 3376.1792 3384.6663 3387.5643 3398.9572 3411.9297 3413.8091 3415.8660 3417.8138 3430.3722
5.8972 5.6568 5.1995 5.4212 4.2394 3.9637 4.4481 4.3011 3.0885 3.3194 3.3343 4.3183 6.5806 7.4155 8.1759 7.8052 4.5559 2.6477 1.7789 6.7145 7.6232 1.4459 3.2736 4.0956 2.3505 3.1609 3.0780 2.5985 3.2221 5.4173 3.7587 4.9041 5.6718 9.4337 3.9725 8.6019 6.4153 4.3509 2.9101 5.5569 3.5128 3.9503 4.0821 4.5208 5.5595 5.7461 5.2586 5.8131 6.5073 6.8278 6.9320 4.9517 6.3993 6.0149 6.5430 6.8349 4.6069 5.0480 3.3070 2.2364 3.7734 3.9318 5.4082 7.3123 6.4326 2.7891 3.7067 4.4726 2.8681 2.6441 2.7901 2.5640 1.2510 2.4470 3.9746 1.6466 1.1230 1.4167 1.7772 1.4981 1.8251 1.7484 1.6278 1.3009 4.5323 5.8359 1.6010 3.1369 1.3918 2.5630 1.3665 2.1718 5.1924 1.4087 2.1105 4.0167 1.8068 2.0952 2.7230 1.8989 2.1195 2.1549 3.0260 3.7514 2.8464 1.5245 3.8449 1.7313 1.4954 1.6732 1.5102 2.2391 2.5236 1.0910 2.0881 2.1612 1.3701 1.7585 1.6332 4.9676 1.4697 1.3409 1.5019 1.4344 1.5601 1.3585 1.5833 5.5451 1.1671 1.6303 1.2536 1.2234 2.2209 2.4726 2.2431 2.1426 1.0523 1.0538 1.0439 1.0472 1.0494 2.1751 1.0517 3.6374 2.1455 1.1363 5.1715 5.0653 8.6497 5.3611 5.4264 7.1214 11.9116 12.4898 1.0370 1.0370 1.0832 1.0316 1.0873 1.0609 1.0847 1.1022 1.1025 1.0864 1.1040 1.1062 1.1031 1.1126 1.1066 1.0895 1.0875 1.0912 1.0945 1.0948 1.0957 1.0927 1.0935 1.0943 1.0947 1.0939
0.0008 0.0010 0.0021 0.0027 0.0041 0.0049 0.0062 0.0096 0.0071 0.0106 0.0126 0.0218 0.0376 0.0659 0.0796 0.0961 0.0744 0.0478 0.0344 0.1454 0.1889 0.0427 0.1038 0.1356 0.0784 0.1123 0.1125 0.1131 0.1495 0.2745 0.2225 0.3007 0.4044 0.7306 0.3444 0.8392 0.6571 0.4858 0.3526 0.6842 0.4587 0.5425 0.5877 0.6714 0.9104 1.0804 1.0172 1.1544 1.4742 1.6587 1.6955 1.3159 1.7257 1.6549 1.9964 2.1578 1.5233 1.7207 1.1525 0.7899 1.3574 1.4396 2.0078 2.8087 2.5716 1.1599 1.6017 1.9991 1.3752 1.2898 1.3831 1.3767 0.6795 1.3690 2.2519 0.9690 0.7036 0.8891 1.1440 0.9793 1.2080 1.1752 1.1124 0.9082 3.1662 4.0940 1.1419 2.2705 1.0179 1.8825 1.0264 1.6451 3.9563 1.0766 1.7248 3.2904 1.5057 1.7581 2.3070 1.6389 1.8486 1.9232 2.7088 3.3995 2.6332 1.4314 3.7454 1.7311 1.5069 1.6876 1.5561 2.3274 2.6599 1.1524 2.2287 2.3342 1.4955 1.9882 1.9087 5.8582 1.7606 1.6379 1.8878 1.8132 1.9777 1.7409 2.0394 7.4422 1.5981 2.3025 1.7863 1.7885 3.2549 3.7093 3.3806 3.2801 1.6172 1.6487 1.6388 1.6545 1.6739 3.5045 1.7064 5.9669 3.5237 1.9679 9.6609 9.4636 16.5944 10.2984 10.4267 13.9364 27.2190 28.7360 6.3367 6.3575 6.6652 6.3649 6.7799 6.6511 6.8032 7.0114 7.0352 6.9421 7.1162 7.1760 7.1677 7.3050 7.2800 7.2531 7.2499 7.3285 7.3872 7.4025 7.4584 7.4948 7.5083 7.5226 7.5343 7.5841
0.3636 0.1525 2.5558 1.5604 0.4703 1.0446 1.2751 1.6463 0.7408 3.2265 3.3041 0.9579 0.1251 0.6070 11.9887 1.7803 0.5216 1.1256 0.8628 1.2917 1.5430 1.5895 0.1834 6.5327 1.9665 2.0020 0.4611 0.7016 0.5123 0.3000 8.7741 3.8358 8.3678 4.0122 9.7642 1.0422 0.4715 5.9049 0.0219 0.5813 0.9881 3.9851 4.7420 9.7000 12.5624 62.4475 15.0207 15.7662 7.9331 44.9833 81.9255 3.6362 0.1784 14.2716 7.7704 11.8082 0.2016 19.0725 17.9689 50.2665 31.7588 38.6939 0.2499 15.4380 31.5362 16.5691 39.7872 46.7492 12.0901 8.4240 0.2245 21.1493 1.0349 23.2946 4.0312 8.4337 3.4075 24.1889 3.6931 0.8982 5.8691 4.9811 6.5955 4.3797 0.5966 2.2843 4.4793 40.6921 0.4648 29.6292 0.7972 9.2488 47.6675 1.8590 20.6034 137.5311 6.4434 6.9242 46.4247 18.9823 1.5651 18.7261 30.1582 2.9524 189.9702 21.8511 25.4385 94.6829 9.6884 7.6112 38.1647 29.4850 204.8628 11.2518 17.9551 83.0696 47.7413 109.9922 8.3070 175.3116 3.0678 39.3128 7.5653 7.4077 20.3250 16.2761 16.0168 376.5177 5.0700 41.1529 0.7880 4.9779 30.5789 27.1069 39.4056 19.9803 6.3070 10.6099 3.4983 0.7776 4.3978 13.3297 12.1218 479.8222 7.0424 0.1017 1.7540 7.2466 14.6121 11.3036 9.9276 40.9519 299.0786 210.7572 17.6162 30.8417 9.0357 30.8441 2.1684 138.0307 8.0304 13.2025 30.3110 10.7988 23.6330 9.9734 10.2919 52.8502 5.0359 11.8639 0.2132 10.9703 14.3622 40.6118 11.5487 0.9262 1.2623 3.5116 1.8524 2.4184
1.3766 1.2047 0.9525 3.7835 5.2294 2.1481 1.8622 1.3100 1.0011 1.5512 0.9915 3.1533 0.6687 0.8771 0.1600 1.5724 4.7440 0.3289 1.5271 2.5574 1.0757 0.5375 2.6797 0.9708 1.0243 2.9419 1.1244 0.6064 2.5171 4.0882 1.7217 0.6379 3.0015 2.7400 0.7652 3.7282 1.5640 0.0698 0.1972 2.0709 0.5366 1.2378 2.0389 4.5902 3.1525 3.4349 0.4707 4.3141 3.6767 2.0491 1.2549 5.0069 5.5913 5.7010 9.1439 1.1780 3.2667 8.5488 3.9041 4.1690 12.7222 10.6447 1.5840 9.3252 5.2684 2.5113 5.8867 3.0099 0.2003 11.2637 17.7995 8.1003 2.0318 3.1764 2.4803 3.8247 0.1847 1.5321 2.1649 5.5479 2.6848 4.0856 2.8294 7.9064 32.1226 32.5673 2.4536 7.8570 0.4915 1.8248 0.3009 10.5910 0.6293 1.6832 6.7523 7.5259 0.8273 2.2860 12.6624 4.0914 6.8021 8.1421 2.5002 12.6253 6.3253 1.2030 5.1662 3.9480 3.7360 2.1929 3.8158 19.8272 5.4565 6.3143 3.1850 1.6850 5.3259 4.7736 9.1142 3.4972 6.9315 11.5335 9.5955 3.4087 11.0763 0.6277 24.9398 78.3103 1.3211 13.2688 1.7009 1.1817 3.0095 1.7694 40.7009 2.1462 22.8113 10.3450 5.8737 16.3783 34.0190 2.0581 1.5912 6.8215 0.5316 33.8845 15.8534 6.2307 5.9619 36.5977 89.5669 65.9110 70.1055 27.5746 1.5061 210.4478 28.9543 131.7830 79.9866 206.3549 26.3807 17.9742 99.1444 78.3717 41.1808 91.8584 49.5974 148.9362 48.3549 41.5866 51.3768 112.6109 108.1668 109.4821 147.0371 25.9088 52.8701 71.8141 99.6739 69.5592
0.7387 0.7500 0.7322 0.7498 0.7480 0.7453 0.7469 0.7490 0.7457 0.6100 0.7212 0.6536 0.7499 0.4361 0.4979 0.7138 0.7115 0.7348 0.6946 0.5975 0.4912 0.6592 0.0189 0.4353 0.5562 0.4342 0.7472 0.7182 0.3856 0.6884 0.4181 0.3679 0.5454 0.4905 0.7452 0.7498 0.5290 0.6488 0.7488 0.5330 0.7295 0.0697 0.5683 0.1189 0.3413 0.2959 0.4204 0.1760 0.5050 0.2759 0.7467 0.0803 0.7030 0.3824 0.0975 0.6978 0.6909 0.0932 0.4213 0.4638 0.2205 0.4093 0.3390 0.3643 0.4835 0.6903 0.3203 0.5625 0.7472 0.0555 0.1402 0.5998 0.6823 0.4096 0.7468 0.3610 0.1752 0.7485 0.4241 0.7476 0.7495 0.7484 0.5158 0.6855 0.1246 0.0674 0.4771 0.3663 0.4639 0.7151 0.6260 0.1988 0.6531 0.2819 0.4466 0.5891 0.5784 0.3589 0.7458 0.6096 0.5318 0.5331 0.7250 0.2113 0.1627 0.7168 0.5175 0.5324 0.6089 0.4467 0.1817 0.1008 0.7463 0.7433 0.5753 0.3812 0.6069 0.4266 0.1752 0.5040 0.6870 0.7422 0.4387 0.6624 0.7491 0.6997 0.4051 0.2114 0.6665 0.7371 0.7133 0.7174 0.1731 0.4305 0.6984 0.3998 0.7408 0.6581 0.6969 0.7472 0.6997 0.6436 0.6577 0.4357 0.4455 0.4572 0.5777 0.7272 0.6754 0.6685 0.4638 0.6886 0.2110 0.2656 0.7413 0.0397 0.2727 0.0434 0.4118 0.1634 0.0741 0.7439 0.7389 0.2607 0.7354 0.6862 0.7132 0.5853 0.7469 0.6612 0.7492 0.7416 0.2434 0.2292 0.1025 0.1942 0.2981 0.1486 0.2052 0.2895
0.8497 0.8571 0.8454 0.8570 0.8558 0.8540 0.8551 0.8565 0.8543 0.7578 0.8380 0.7905 0.8571 0.6073 0.6648 0.8330 0.8314 0.8471 0.8198 0.7480 0.6588 0.7946 0.0372 0.6066 0.7148 0.6055 0.8553 0.8360 0.5566 0.8154 0.5896 0.5379 0.7058 0.6582 0.8540 0.8570 0.6920 0.7870 0.8563 0.6954 0.8436 0.1304 0.7247 0.2125 0.5089 0.4567 0.5919 0.2994 0.6711 0.4325 0.8550 0.1486 0.8256 0.5532 0.1777 0.8220 0.8172 0.1705 0.5928 0.6337 0.3614 0.5809 0.5063 0.5341 0.6518 0.8168 0.4852 0.7200 0.8553 0.1052 0.2460 0.7498 0.8111 0.5812 0.8550 0.5305 0.2982 0.8562 0.5956 0.8555 0.8568 0.8561 0.6805 0.8134 0.2215 0.1262 0.6460 0.5362 0.6338 0.8339 0.7700 0.3317 0.7901 0.4398 0.6175 0.7414 0.7329 0.5282 0.8544 0.7574 0.6944 0.6955 0.8406 0.3489 0.2799 0.8351 0.6820 0.6949 0.7569 0.6176 0.3075 0.1831 0.8547 0.8527 0.7304 0.5520 0.7554 0.5980 0.2982 0.6702 0.8145 0.8520 0.6098 0.7969 0.8566 0.8233 0.5766 0.3490 0.7999 0.8487 0.8327 0.8354 0.2951 0.6019 0.8224 0.5712 0.8511 0.7938 0.8214 0.8553 0.8233 0.7832 0.7935 0.6070 0.6164 0.6275 0.7323 0.8420 0.8062 0.8013 0.6337 0.8156 0.3485 0.4197 0.8514 0.0764 0.4286 0.0832 0.5834 0.2810 0.1379 0.8532 0.8499 0.4136 0.8475 0.8139 0.8326 0.7384 0.8551 0.7961 0.8566 0.8516 0.3915 0.3730 0.1860 0.3253 0.4593 0.2588 0.3405 0.4490
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 60 61 62
6 6 6 16 8 8 6 6 6 6 6 6 6 1 6 6 6 6 6 6 6 8 6 1 6 1 6 8 6 6 6 6 6 6 16 6 8 6 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 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 12.00000 12.00000 12.00000 15.99491 12.00000 1.00783 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 15.99491 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 1.00783 1.00783 1.00783 1.00783
16914.3569 22291.7781 34137.9930
0.99999 0.00355 -0.00070 -0.00355 0.99999 0.00027 0.00070 -0.00027 1.00000
1
0.00512 0.00389 0.00254
0.10670 0.08096 0.05287
22.00 24.52 37.33 41.77 58.02 65.68 70.00 88.77 89.58 105.85 115.21 133.06 141.66 176.73 184.94 207.96 239.52 251.85 260.57 275.85 295.06 321.97 333.71 341.13 342.33 353.35 358.29 391.07 403.78 421.93 456.03 464.13 500.50 521.63 551.88 585.47 599.89 626.36 652.45 657.72 677.33 694.62 711.23 722.36 758.54 812.77 824.37 835.31 892.16 923.87 927.03 966.27 973.39 983.19 1035.39 1053.18 1077.86 1094.37 1106.57 1113.99 1124.24 1134.22 1142.09 1161.69 1185.16 1208.77 1232.17 1253.15 1297.93 1309.17 1319.73 1373.49 1381.46 1402.04 1410.91 1437.93 1483.70 1484.86 1503.89 1515.46 1525.01 1536.75 1549.55 1566.11 1566.68 1569.96 1583.06 1594.70 1603.04 1606.45 1624.48 1631.39 1636.18 1638.66 1694.52 1696.51 1711.16 1716.99 1725.33 1741.35 1750.54 1770.78 1773.46 1784.36 1802.89 1816.29 1850.02 1874.31 1881.62 1882.51 1902.71 1911.01 1924.36 1926.49 1936.49 1948.00 1958.34 1993.06 2026.41 2035.53 2051.61 2071.61 2101.46 2107.44 2110.45 2121.87 2127.36 2171.52 2193.38 2227.61 2237.51 2266.33 2269.21 2295.83 2301.12 2319.22 2323.73 2344.55 2348.55 2356.06 2367.37 2379.23 2387.63 2400.75 2402.19 2466.71 2561.95 2562.10 2596.26 2597.93 2598.29 2622.18 2833.47 2843.18 4633.47 4641.18 4649.64 4655.87 4680.66 4693.23 4694.31 4727.51 4735.02 4738.26 4758.82 4774.12 4778.17 4802.99 4807.77 4836.45 4839.75 4857.57 4869.78 4873.95 4890.34 4909.01 4911.71 4914.67 4917.47 4935.54
0.524227
0.555253
0.556197
0.458000
-2319.064540
-2319.033514
-2319.032570
-2319.130767
3.293544D-04
MUNgauss
RevisionA2.0
retrievium
16-Jan-2020
DUDE CC(C)S(=O)(=O)c1cccc(c1)[C@@H]2c3cc4c(cc3C(=O)[C@H]([C@H]2C(=O)c5ccccc5)SC)OCO4 C39484695
RHF
6-31G(d)
(6D,10F)
C1
522.117082
|X|Y|Z|
103.738586 88.444652 39.756998
71.451030
26
|36.858105|
|12.433766|36.858105|
|7.498914|12.470428|36.858105|
|7.045257|10.572370|6.900298|388.023441|
|5.942889|7.226383|6.213807|94.040785|73.516695|
|6.288612|7.279519|4.822360|94.107707|13.585793|73.516695|
|4.549154|6.698677|5.780955|76.330186|13.005221|13.020656|36.858105|
|3.728128|5.079617|5.158459|49.465536|11.609922|8.947652|13.771897|36.858105|
|3.001331|3.884617|4.022026|33.680466|7.879413|6.892215|7.998924|13.743732|36.858105|
|2.818249|3.604271|3.580752|29.981447|6.572681|6.598783|6.943189|7.937277|13.773283|36.858105|
|3.121392|4.052349|3.758711|33.633150|6.772274|7.787033|7.924356|6.791902|7.868323|13.669627|36.858105|
|3.968846|5.481683|4.638099|49.610830|8.763447|11.292506|13.722752|7.883173|6.876819|7.986221|13.753796|36.858105|
|2.698949|3.316497|3.061035|25.799169|5.314772|6.395426|5.003933|4.397241|4.979860|7.478392|12.470896|7.534604|36.858105|
|2.847519|3.449383|3.057774|26.552281|5.324686|6.918645|4.827247|3.994420|4.195762|5.601275|8.984202|7.439719|17.591820|0.500000|
|2.284706|2.702164|2.520360|21.553826|4.648515|5.451061|3.977892|3.724188|4.337073|6.171514|7.517266|5.246231|12.442605|0.249384|36.858105|
|2.266123|2.645628|2.434509|22.153760|4.852600|5.728500|4.033883|3.805814|4.330182|5.688616|6.496427|5.063852|7.550327|0.183650|13.526987|36.858105|
|1.964854|2.237058|2.085614|18.462779|4.178699|4.782468|3.191237|3.110997|3.516125|4.288868|4.489013|3.737796|5.059674|0.128468|8.032970|13.989980|36.858105|
|1.764924|1.992644|1.886453|15.911303|3.631594|4.076407|2.700306|2.663412|3.032561|3.676674|3.765644|3.126781|4.435235|0.111993|6.891375|7.902849|13.727343|36.858105|
|1.766578|2.006619|1.915868|15.617514|3.531743|3.957897|2.667744|2.620760|3.014815|3.759993|3.892838|3.143592|4.928341|0.121245|7.782692|6.746965|7.970305|14.071557|36.858105|
|1.986049|2.300158|2.188469|17.765962|3.926340|4.470731|3.128200|3.015453|3.507206|4.661608|5.092688|3.864732|7.442507|0.169513|13.717652|7.889775|6.994493|8.063152|13.480765|36.858105|
|1.923344|2.220219|2.143237|16.479263|3.642407|4.101360|2.842853|2.737426|3.143005|4.063369|4.422259|3.467299|6.383350|0.151468|7.601762|5.028892|4.530212|5.150666|7.723544|12.842073|36.858105|
|1.723539|1.960540|1.913209|14.423025|3.242033|3.582337|2.428521|2.374990|2.707798|3.347721|3.497043|2.856968|4.565198|0.113120|5.299796|3.996673|3.858623|4.611500|6.850792|8.092901|15.907826|73.516695|
|2.141934|2.503417|2.411087|17.995831|3.892826|4.453179|3.103270|2.904125|3.256812|4.212660|4.887037|3.890121|7.415550|0.183061|6.527396|4.412793|3.735879|3.879415|4.978477|7.437656|12.577688|14.376013|36.858105|
|2.023313|2.346357|2.307045|16.502483|3.620293|4.033339|2.792937|2.661377|2.976712|3.709148|4.084414|3.366010|5.449103|0.137021|4.872732|3.582640|3.146902|3.313167|4.174394|5.578382|9.057172|13.716652|17.628567|0.500000|
|2.513471|3.062771|2.956027|22.156332|4.681363|5.334859|4.075255|3.760651|4.302317|6.012735|7.564479|5.418813|12.342847|0.247430|7.471116|4.960377|3.879108|3.738027|4.441260|6.600392|7.598675|9.552329|12.361602|0.244617|36.858105|
|2.388948|2.918354|2.917077|21.246653|4.613052|4.975888|3.976649|3.903776|4.746050|6.803923|7.145255|4.957101|8.911522|0.175595|6.673013|4.672547|3.769817|3.686689|4.381054|6.231972|7.090907|9.520788|9.026120|0.219263|17.554570|0.500000|
|2.843688|3.518255|3.416244|23.602346|4.888445|5.597335|4.155946|3.699274|3.948735|4.959935|6.231365|5.369262|7.473643|0.196498|4.879399|3.760552|3.045151|2.902993|3.291518|4.352794|4.931230|7.065068|7.544408|0.191998|12.431152|0.247822|36.858105|
|3.321610|4.167312|3.830516|27.070726|5.376625|6.547997|4.598301|3.819462|3.826861|4.600151|6.171245|6.141637|6.875653|0.211236|4.482768|3.654639|2.936026|2.729116|2.994543|3.838268|4.084664|5.959848|5.680412|0.140968|8.027848|0.169102|15.944005|73.516695|
|2.584281|3.115136|3.194045|20.141632|4.335652|4.693760|3.384630|3.169323|3.387126|3.979367|4.420735|3.963555|4.846317|0.126540|3.690018|2.978502|2.533091|2.479160|2.814415|3.526632|4.152909|6.441269|5.903383|0.181583|7.269280|0.191081|12.688320|14.468888|36.858105|
|2.657611|3.120785|3.211335|19.218350|4.152228|4.506973|3.045246|2.813508|2.882606|3.220936|3.577549|3.444126|3.793178|0.104746|2.999948|2.526777|2.186038|2.132976|2.373241|2.865965|3.282103|5.256958|4.375706|0.132313|4.940099|0.127859|7.700223|12.255484|13.666481|36.858105|
|2.357844|2.691082|2.846354|16.602301|3.693011|3.879943|2.573819|2.445657|2.511250|2.729390|2.908210|2.804546|3.028365|0.082729|2.520592|2.168346|1.919892|1.894569|2.098794|2.462402|2.816697|4.680516|3.544460|0.110179|3.797598|0.103295|5.068445|8.182079|7.904304|13.792349|36.858105|
|2.100890|2.396719|2.573546|15.226284|3.451461|3.536511|2.398122|2.346979|2.470356|2.680714|2.754754|2.584215|2.861575|0.076010|2.450019|2.105607|1.887324|1.886076|2.104024|2.444504|2.829776|4.812849|3.454168|0.110980|3.628041|0.103807|4.447657|6.832294|6.844301|7.945279|13.728354|36.858105|
|2.063514|2.393254|2.564564|15.662991|3.552899|3.621746|2.551408|2.539951|2.763719|3.068620|3.084068|2.779781|3.234815|0.083070|2.779900|2.342592|2.094231|2.109592|2.389205|2.811673|3.325505|5.660313|4.062980|0.135235|4.296348|0.129872|4.996763|7.143148|7.902197|6.877927|7.936739|13.764819|36.858105|
|2.254944|2.679505|2.819985|17.797463|3.954683|4.115532|3.007690|2.958624|3.283152|3.824711|3.922575|3.398979|4.229040|0.105549|3.471897|2.817201|2.456165|2.456958|2.823131|3.468613|4.188168|6.791979|5.501672|0.184994|6.236448|0.193685|7.469159|9.408283|13.692456|7.938765|6.876043|7.942292|13.747702|36.858105|
|2.142849|2.436123|2.272098|17.297029|3.700149|4.449785|2.826000|2.549709|2.712333|3.323083|4.012955|3.536856|5.752151|0.177518|5.145407|3.890487|3.366358|3.437132|4.147438|5.445436|6.940453|9.890254|10.395528|0.221485|6.792701|0.141986|5.975012|9.733720|4.739618|4.045469|3.280802|3.034030|3.289498|4.069869|388.023441|
|1.793232|1.991983|1.895315|14.064500|3.095284|3.595332|2.242604|2.084951|2.225899|2.636585|2.978310|2.663588|3.866513|0.111684|3.801315|3.066320|2.842756|3.056052|3.733040|4.384498|5.859772|10.308789|6.804264|0.188553|4.529085|0.108139|4.117284|6.645533|3.782382|3.383022|2.957252|2.835718|3.053460|3.535951|74.781556|36.858105|
|1.597877|1.776460|1.688414|14.168511|3.293808|3.639936|2.337611|2.329812|2.607624|3.013679|3.025178|2.618300|3.384834|0.087867|4.644799|5.395268|8.527779|14.038076|7.762850|5.181666|3.875858|6.571565|3.068567|0.075553|2.954345|0.081723|2.405649|4.068187|2.110420|1.852723|1.672239|1.671275|1.850555|2.106093|20.005800|2.607752|73.516695|
|1.637112|1.809056|1.703521|14.725549|3.448400|3.828246|2.400640|2.386565|2.620253|2.949474|2.970700|2.648213|3.188733|0.084388|4.201606|5.363270|8.591637|8.591564|5.369915|4.219837|3.227984|5.354068|2.708274|0.066761|2.702709|0.074229|2.257713|3.899848|1.971126|1.750991|1.579248|1.565560|1.714783|1.942534|18.089796|2.312216|24.078598|36.858105|
|1.857505|2.078760|1.935818|17.370596|4.023662|4.542182|2.897825|2.856847|3.140206|3.583291|3.654799|3.237858|3.842007|0.101124|5.195144|7.811508|14.141343|8.550170|5.428353|4.698067|3.443772|5.464685|2.957399|0.071503|3.073301|0.083754|2.542665|4.435448|2.167559|1.912068|1.702380|1.674018|1.835103|2.107267|19.590731|2.398721|14.924356|13.492132|73.516695|
|17.564035|8.888475|6.903314|36.922473|8.088820|8.438774|3.831430|3.247786|2.710978|2.581550|2.843295|3.482972|2.521903|0.073857|2.135195|2.087112|1.823413|1.659640|1.676539|1.884448|1.853579|2.973022|2.081778|0.055264|2.414829|0.063763|2.787313|5.776995|2.599566|2.750803|2.470082|2.173745|2.096529|2.259428|14.902477|1.771171|2.675977|1.529861|3.053391|0.500000|
|17.617054|8.761012|5.468145|47.083134|9.515055|12.765435|4.305326|3.453274|2.827188|2.711983|3.066071|3.922238|2.705280|0.080978|2.308808|2.311938|2.006590|1.793602|1.785463|2.000570|1.924506|3.060411|2.135188|0.055562|2.475885|0.064486|2.767071|5.809061|2.472363|2.532573|2.233619|1.987979|1.957627|2.149319|15.514641|1.819044|2.891091|1.675711|3.387098|0.300871|0.500000|
|17.577972|8.785401|6.814736|46.272277|11.632552|9.964435|4.191948|3.616536|2.890974|2.648323|2.846231|3.532846|2.447121|0.070624|2.116958|2.126595|1.866106|1.676623|1.666072|1.851425|1.783342|2.861383|1.955836|0.051515|2.276843|0.060989|2.519132|5.083926|2.318437|2.362519|2.133965|1.934782|1.909919|2.067871|13.774707|1.644105|2.722365|1.577668|3.173012|0.300982|0.300600|0.500000|
|8.846724|17.567249|8.829059|58.259458|9.701356|12.162236|6.549350|4.762776|3.845793|3.774053|4.482326|6.180869|3.757980|0.111493|2.951385|2.821742|2.352925|2.102597|2.142432|2.497548|2.435667|3.784063|2.816626|0.072855|3.492738|0.089936|4.188508|9.388410|3.597086|3.633681|3.023692|2.627812|2.612563|2.975866|19.770698|2.220875|3.295948|1.871626|3.825295|0.212422|0.213287|0.173158|0.500000|
|6.813722|8.803758|17.590519|45.476585|12.318060|7.950264|5.136235|4.937594|3.808716|3.276059|3.322933|3.998434|2.717268|0.074845|2.307203|2.269178|1.972546|1.783588|1.794063|2.018037|1.960628|3.139845|2.161564|0.057592|2.602166|0.072214|2.905792|5.647654|2.744338|2.739702|2.488310|2.298092|2.300867|2.493565|14.466504|1.724435|2.868292|1.639159|3.300835|0.169688|0.139530|0.202395|0.173050|0.500000|
|5.455394|8.735214|17.585987|45.360243|10.076555|7.956303|6.597164|6.235854|4.893647|4.271468|4.362907|5.239653|3.429546|0.092499|2.773602|2.640217|2.238702|2.026655|2.073234|2.395575|2.351519|3.707873|2.659046|0.070743|3.356252|0.093850|3.889141|7.543573|3.636925|3.538119|3.098464|2.837795|2.887960|3.231199|17.277150|2.012062|3.195961|1.800338|3.649886|0.141142|0.122273|0.139227|0.211927|0.300542|0.500000|
|6.904812|8.901077|17.563601|36.503627|8.299241|7.136276|4.481952|4.064552|3.390120|3.126707|3.297705|3.907261|2.808270|0.078515|2.322851|2.215795|1.918224|1.759012|1.801949|2.053910|2.047061|3.276648|2.325081|0.062670|2.797270|0.076377|3.317159|6.610897|3.220075|3.376862|3.047954|2.708737|2.626448|2.826196|15.753550|1.868764|2.808617|1.583364|3.161877|0.208835|0.141258|0.169827|0.212033|0.300896|0.302294|0.500000|
|3.745600|4.908415|5.250981|47.258473|13.539722|8.320399|8.932837|17.758359|8.862941|5.635796|4.913130|5.629506|3.524630|0.090967|3.095374|3.198578|2.719392|2.361116|2.308757|2.591945|2.379651|3.743066|2.503652|0.064757|3.120848|0.090149|3.119603|5.732750|2.775716|2.528129|2.248809|2.168928|2.318005|2.626349|15.886887|1.868426|3.753377|2.178578|4.559426|0.090196|0.094614|0.105339|0.120503|0.151889|0.169201|0.113476|0.500000|
|2.660882|3.319098|3.545219|27.793988|6.904655|5.792057|5.671073|8.919902|17.726317|8.928904|5.618786|4.954832|4.070350|0.096383|3.759210|3.782369|3.238172|2.862547|2.836353|3.196686|2.895326|4.548464|2.930857|0.075985|3.699604|0.116215|3.390510|5.739034|3.045541|2.617394|2.340839|2.350131|2.643397|3.061463|17.306857|2.056077|4.469734|2.519835|5.253009|0.067621|0.069412|0.072497|0.089956|0.096273|0.117836|0.084824|0.213358|0.500000|
|2.440646|3.015751|3.037456|24.215767|5.468025|5.484901|4.987602|5.656405|8.966933|17.705067|8.899143|5.664774|6.940025|0.140433|6.566833|5.756796|4.548566|4.068222|4.273852|5.309633|4.590535|6.746669|4.494134|0.110842|6.133264|0.213593|4.677687|7.315557|3.903370|3.100942|2.673584|2.694435|3.167562|3.960389|23.855683|2.728536|5.841856|3.116776|6.592553|0.063090|0.065534|0.064129|0.087744|0.078164|0.098938|0.075727|0.124145|0.216769|0.500000|
|4.220177|5.617794|4.394794|47.581345|8.084828|12.672533|8.923586|5.633168|4.957349|5.662969|8.924490|17.758100|6.996658|0.229544|4.912423|4.717500|3.547215|2.995719|3.021291|3.697094|3.369080|4.946343|3.861586|0.092214|5.124385|0.122954|5.342463|11.988159|3.880187|3.487282|2.806576|2.529003|2.664133|3.225637|26.848021|2.779234|4.486301|2.557620|5.500921|0.102962|0.120926|0.100908|0.189827|0.104100|0.129983|0.106171|0.124236|0.107613|0.124256|0.500000|
|2.504432|2.946878|2.656150|25.889512|5.597687|6.805231|4.802691|4.394891|4.792629|6.024122|7.155211|6.047100|6.980512|0.180585|8.772559|17.765837|8.988067|5.636490|4.890379|5.608253|4.077966|5.918605|3.842846|0.088727|4.518729|0.117909|3.653636|6.562233|2.884665|2.488288|2.130750|2.048140|2.249458|2.684714|24.926796|2.753690|7.783196|4.675818|12.324209|0.063021|0.071387|0.065355|0.086568|0.068951|0.079553|0.066087|0.101171|0.112581|0.153934|0.154195|0.500000|
|1.624312|1.827829|1.760485|13.998640|3.193987|3.534563|2.345939|2.319421|2.646219|3.208998|3.274683|2.711867|4.037703|0.101497|5.585295|4.890887|5.642009|8.933694|17.776039|8.821288|7.193418|13.699844|4.601875|0.112882|3.905269|0.108487|2.996247|4.815182|2.652514|2.258260|2.028950|2.056353|2.336836|2.711419|27.650547|3.790444|12.082964|4.635639|7.767319|0.043149|0.045502|0.042660|0.054085|0.045929|0.052742|0.046407|0.057552|0.070271|0.101187|0.072893|0.106536|0.500000|
|2.928628|3.411333|3.394504|20.436096|4.333865|4.866021|3.145654|2.815535|2.804288|3.107969|3.565993|3.584965|3.768980|0.108733|2.949692|2.519612|2.168156|2.091331|2.298436|2.764791|3.089375|4.902977|4.079223|0.117416|4.615217|0.114521|7.242946|13.890704|8.946383|17.759212|8.912458|5.645464|4.957902|5.658510|29.005261|3.317697|3.236556|1.737226|3.389591|0.085146|0.078152|0.070905|0.113912|0.079273|0.101080|0.100272|0.070355|0.069891|0.081351|0.104609|0.069813|0.060337|0.500000|
|2.326081|2.589971|2.731638|15.738477|3.522413|3.703485|2.369738|2.240563|2.261343|2.416716|2.579481|2.545838|2.662993|0.073987|2.249479|1.969996|1.757960|1.731006|1.897537|2.192707|2.468242|4.133679|3.029082|0.092183|3.200473|0.086230|4.136395|7.080428|5.631983|8.936732|17.722693|8.904189|5.645097|4.954004|20.805613|2.682806|2.742564|1.466439|2.800796|0.068813|0.061253|0.058490|0.080378|0.066730|0.080560|0.082885|0.057958|0.058772|0.065318|0.071648|0.054139|0.051084|0.214756|0.500000|
|1.932677|2.166770|2.338142|13.795895|3.170950|3.211868|2.137885|2.109698|2.208919|2.357277|2.394868|2.267775|2.467214|0.065847|2.161660|1.887911|1.713946|1.719363|1.904177|2.170069|2.483474|4.297488|2.929500|0.092994|3.022839|0.086750|3.555276|5.636916|4.937053|5.649874|8.906030|17.716974|8.922764|5.648136|18.686634|2.525403|2.739920|1.446992|2.730526|0.055813|0.050795|0.049895|0.065047|0.058865|0.070691|0.068769|0.054898|0.059114|0.066018|0.061722|0.051101|0.052093|0.124092|0.214674|0.500000|
|1.882317|2.163182|2.327357|14.391681|3.315468|3.328649|2.340393|2.374964|2.615370|2.872285|2.807706|2.514647|2.924019|0.074449|2.601403|2.217364|2.014122|2.050433|2.321463|2.676087|3.149161|5.514953|3.647155|0.120837|3.763124|0.116875|4.069469|5.954477|5.633290|4.955134|5.642817|8.912507|17.724537|8.926883|20.882653|2.812561|3.226952|1.674411|3.156419|0.052899|0.049658|0.048940|0.064545|0.059000|0.072540|0.065763|0.060798|0.070980|0.084057|0.066420|0.058843|0.063826|0.107618|0.124068|0.214904|0.500000|
|2.154766|2.566561|2.687191|17.635149|3.948284|4.079154|3.058300|3.077216|3.556858|4.278193|4.214054|3.473153|4.597243|0.109345|3.887816|3.092090|2.700712|2.731386|3.192198|3.972143|4.874645|7.880613|6.108492|0.205270|6.967131|0.251761|6.811743|8.557867|8.854101|5.631608|4.956034|5.668478|8.989466|17.744280|29.082675|3.566573|4.117014|2.109548|4.066581|0.059166|0.057295|0.055379|0.078142|0.066902|0.086024|0.073258|0.075216|0.093125|0.129562|0.089493|0.080388|0.085099|0.124038|0.107583|0.124669|0.217678|0.500000|
|1.747666|1.913390|1.805262|13.453264|2.963619|3.480223|2.100096|1.938491|2.037041|2.370479|2.685990|2.471127|3.386410|0.100687|3.321721|2.787737|2.608483|2.768872|3.257499|3.690350|4.512271|7.906779|5.081965|0.138485|3.775853|0.090759|3.585465|6.056992|3.308982|3.089849|2.733274|2.580741|2.700289|3.047319|57.501664|17.605025|4.292148|2.175885|3.995071|0.048114|0.049619|0.044477|0.059222|0.045742|0.052618|0.049658|0.048626|0.052305|0.067186|0.072709|0.070736|0.091522|0.086390|0.070500|0.064711|0.069188|0.083900|0.500000|
|1.756156|1.951997|1.884868|13.578193|3.006258|3.423857|2.160734|2.028428|2.170310|2.546974|2.823993|2.530175|3.552322|0.100149|3.402411|2.762561|2.559089|2.739634|3.319306|3.877300|5.270075|9.673409|6.394287|0.205055|4.369862|0.107621|4.144717|6.516145|4.076605|3.676418|3.283601|3.192981|3.439082|3.906885|56.031605|17.607294|4.205722|2.106269|3.879799|0.048558|0.049058|0.044781|0.060340|0.047593|0.055780|0.052063|0.050741|0.056093|0.073525|0.072535|0.069697|0.094530|0.097521|0.082063|0.078841|0.087791|0.107508|0.300372|0.500000|
|1.686130|1.871274|1.787279|13.426618|2.983408|3.429248|2.154032|2.028573|2.190473|2.600111|2.880231|2.539322|3.727087|0.104766|3.908102|3.168764|3.027006|3.381356|4.269041|4.807003|6.538151|12.674775|6.349503|0.172272|4.231247|0.104569|3.649257|5.855215|3.350040|2.955772|2.628731|2.580412|2.825486|3.249861|55.818656|17.645238|5.131991|2.495627|4.515716|0.045994|0.047488|0.043289|0.057277|0.045556|0.052810|0.048631|0.050595|0.056689|0.076066|0.072563|0.077401|0.125522|0.079726|0.066331|0.064551|0.074005|0.094044|0.300015|0.299462|0.500000|
|1.587731|1.734847|1.621463|14.039381|3.280633|3.703415|2.238861|2.192180|2.356447|2.627597|2.705462|2.469676|2.927233|0.079654|3.732196|4.620122|6.635186|6.631909|4.626194|3.748824|2.966216|4.955714|2.535555|0.062708|2.498947|0.067597|2.125612|3.713169|1.860215|1.671457|1.510040|1.488455|1.615091|1.818422|17.539588|2.264105|16.557879|17.608394|16.568049|0.041292|0.045466|0.042466|0.049944|0.043337|0.047191|0.042052|0.055935|0.062594|0.075781|0.067540|0.115536|0.114735|0.046383|0.039179|0.038318|0.043679|0.054247|0.060075|0.056909|0.067801|0.500000|
|1.560252|1.718037|1.632635|13.995781|3.331378|3.600596|2.267347|2.296238|2.525669|2.773436|2.718189|2.443194|2.830797|0.074348|3.586521|4.438574|6.341275|6.332570|4.431352|3.594420|2.853304|4.807306|2.427300|0.060831|2.446531|0.068277|2.072413|3.573817|1.835732|1.638046|1.490181|1.485699|1.626534|1.825438|16.047062|2.073984|16.592750|17.668120|16.585189|0.040513|0.044156|0.042084|0.048917|0.043987|0.047912|0.042134|0.058984|0.068760|0.081721|0.064913|0.112041|0.110694|0.044993|0.038523|0.038343|0.044412|0.055091|0.054288|0.053202|0.061867|0.297172|0.500000|
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