Version2.4
2021-06-07T00:11:23Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
14-May-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC1=NC2=C([C@@H](C1C(=O)OCCOC)c3cc(c(c(c3)OC)[O-])[N+](=O)[O-])C(=O)C[C@H](C2)c4cccs4 C15276538
RHF
6-31G(d)
(6D,7F)
CC1=NC2=C([C@@H](C1C(=O)OCCOC)c3cc(c(c(c3)OC)[O-])[N+](=O)[O-])C(=O)C[C@H](C2)c4cccs4
C01[X(C25H25N2O8S1)]
177
C1
594
COCCOC(=O)C1C(=NC2=C([C@@H]1c1cc(OC)c(c(c1)[N+](=O)[O-])[O-])C(=O)C[C@H](C2)c1cccs1)C
COCCOC(=O)C1C(=NC2=C([C@@H]1c1cc(OC)c(c(c1)[N+](=O)[O-])[O-])C(=O)C[C@H](C2)c1cccs1)C
COCCOC(=O)C1[C@@H](c2cc(OC)c([O-])c(c2)[N+]([O-])=O)C3=C(C[C@@H](CC3=O)c4sccc4)N=C1C
InChIKey=YVKWPZCQLGEGRV-FIUWBSGRSA-M
InChI=1S/C25H26N2O8S/c1-13-21(25(30)35-7-6-33-2)22(15-10-17(27(31)32)24(29)19(12-15)34-3)23-16(26-13)9-14(11-18(23)28)20-5-4-8-36-20/h4-5,8,10,12,14,21-22,29H,6-7,9,11H2,1-3H3/p-1/t14-,21?,22+/m0/s1
InChI=1/C25H26N2O8S/c1-13-21(25(30)35-7-6-33-2)22(15-10-17(27(31)32)24(29)19(12-15)34-3)23-16(26-13)9-14(11-18(23)28)20-5-4-8-36-20/h4-5,8,10,12,14,21-22,29H,6-7,9,11H2,1-3H3/p-1/t14-,21?,22+/m0/s1/fC25H25N2O8S/h29h/q-1
CC1=NC2=C([C@@H](C1C(=O)OCCOC)c3cc(c(c(c3)OC)[O-])[N+](=O)[O-])C(=O)C[C@H](C2)c4cccs4
C01[X(C25H25N2O8S1)]
177
C01
594
COCCOC(=O)C1C(=NC2=C([C@@H]1c1cc(OC)c(c(c1)[N+](=O)[O-])[O-])C(=O)C[C@H](C2)c1cccs1)C
COCCOC(=O)[C@H]1C(=NC2=C([C@@H]1[C]1[CH]=C(OC)[C]([C]([CH]=1)[N]([O])[O])=O)C(=O)C[C@H](C2)C1=[CH][CH]=CS1)C
COCCOC(=O)[C@@H]1[C@@H](C2=C[C](N([O])[O])C(=O)C(=C2)OC)C3=C(C[C@@H](CC3=O)c4sccc4)N=C1C
InChIKey=XZOZPLWUKUITDM-JQOQJDEVSA-N
InChI=1S/C25H25N2O8S/c1-13-21(25(30)35-7-6-33-2)22(15-10-17(27(31)32)24(29)19(12-15)34-3)23-16(26-13)9-14(11-18(23)28)20-5-4-8-36-20/h4-5,8,10,12,14,21-22H,6-7,9,11H2,1-3H3/t14-,21-,22+/m0/s1
InChI=1/C25H25N2O8S/c1-13-21(25(30)35-7-6-33-2)22(15-10-17(27(31)32)24(29)19(12-15)34-3)23-16(26-13)9-14(11-18(23)28)20-5-4-8-36-20/h4-5,8,10,12,14,21-22H,6-7,9,11H2,1-3H3/t14-,21-,22+/m0/s1
4100.2995079346
-2066.4409372
1-A
21486.3842
135
459
594
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7.98103
20.1083 14.9021 2.6684
25.1702
|XX|YY|ZZ|XY|XZ|YZ|
-297.7372 -246.5399 -247.1996 -44.9452 -20.8795 -23.6636
|XX|YY|ZZ|XY|XZ|YZ|
-33.9116 17.2856 16.6259 -44.9452 -20.8795 -23.6636
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
566.7748 217.8961 -29.2366 208.1565 284.9974 130.1356 15.1598 91.5975 22.1164 77.5405
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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|
8.3317 14.5501 18.6286 24.2173 29.6831 37.1372 43.0956 47.6345 52.2507 55.6521 71.7865 79.0448 85.3254 92.8298 107.9120 110.5603 116.6916 140.6671 145.3673 164.6361 185.9935 190.6391 204.4420 216.7814 220.9873 236.6580 248.3439 256.6315 274.8944 301.9444 309.6303 319.8630 323.5796 333.1741 336.1728 368.4521 378.2311 385.8276 406.6815 431.8176 463.0466 479.9330 484.9245 493.8124 520.5946 542.1254 550.7934 554.6164 573.9683 590.4859 603.9670 623.2264 631.7241 662.9204 666.8834 676.2898 694.0511 708.1017 737.0741 751.2626 778.1292 790.3134 801.4869 812.7241 840.5067 844.6358 855.2431 886.4028 893.3743 923.5960 935.4211 950.6024 954.9094 968.1328 972.0728 981.2536 987.5938 997.0926 1033.1992 1040.4745 1042.3362 1051.6530 1072.1870 1094.0232 1106.1381 1123.2639 1143.1724 1154.7044 1162.5828 1170.2900 1199.1539 1206.5364 1207.5610 1208.0030 1225.0773 1240.1161 1258.3922 1265.5066 1279.1923 1293.4181 1295.8961 1303.9847 1308.8540 1319.7957 1328.3142 1336.5595 1340.9235 1361.8016 1364.8677 1373.9894 1391.0486 1395.1248 1398.4066 1422.4504 1426.1698 1432.9273 1437.0854 1447.0958 1459.5639 1483.5841 1502.1926 1510.6044 1514.5167 1524.2853 1535.9248 1548.8540 1559.5470 1565.0430 1586.0447 1597.9661 1613.3640 1618.1042 1627.0051 1628.4081 1630.2130 1637.0981 1645.7257 1648.4522 1649.5479 1652.9306 1655.3574 1665.1793 1673.3794 1719.1657 1754.2996 1762.5026 1827.8653 1830.4867 1875.2961 1895.7280 1979.7798 2000.7236 3162.6552 3175.2677 3176.8116 3192.8500 3205.5319 3207.2266 3211.7260 3215.8724 3223.0654 3224.3001 3235.8816 3253.3800 3261.4319 3264.2342 3280.8408 3288.4348 3289.4022 3306.0908 3318.0222 3318.4243 3353.8565 3379.1995 3396.0439 3438.4707 3443.5506
5.1707 6.7555 7.8562 6.6213 5.7647 4.5283 11.3007 6.9094 5.8830 4.8884 6.0238 5.3900 3.5521 2.9147 5.0702 4.1258 3.1148 5.0929 5.9640 3.7985 1.7076 2.3878 3.3305 3.0533 3.1401 3.0140 3.5801 2.2843 3.7505 4.0876 2.1994 2.9089 1.8820 4.7913 4.9139 3.4099 6.8103 5.5358 4.8841 6.0493 6.0474 5.0438 10.5731 3.5943 4.7898 3.9659 4.6445 5.4057 3.2033 4.7166 4.3961 4.1152 4.1640 4.1262 5.2333 5.4875 4.9657 5.3105 5.0226 4.7079 4.2427 4.8994 1.1831 7.1923 10.1178 8.3470 5.5663 5.1921 12.1951 3.9686 4.0051 2.6442 1.4488 2.6040 1.5826 2.5623 1.5198 2.5494 7.6482 1.3517 1.5104 4.6631 4.0449 3.3840 2.0750 1.9075 2.3917 2.2977 2.6002 2.1243 2.6796 1.5976 3.3673 2.1835 2.6916 1.9613 2.4487 1.2973 3.4953 2.1801 1.2783 1.6357 2.5036 2.6607 1.5845 1.4556 2.0046 1.6691 2.9134 2.0213 1.3388 1.2261 1.3859 3.1191 1.4351 1.1651 2.7798 2.1930 1.9819 2.5387 1.5864 1.7198 4.3518 2.2807 1.9678 1.3463 1.5050 2.1764 3.4764 1.4777 1.0961 1.0580 1.0525 1.1178 1.2128 1.2186 1.0483 5.5430 1.0497 1.0835 1.0785 1.0534 1.1039 7.9287 9.4157 5.4259 6.7863 7.7912 12.6613 9.8238 12.0989 12.4892 1.0551 1.0369 1.0482 1.0837 1.0395 1.0672 1.0679 1.0996 1.1019 1.1042 1.0836 1.0997 1.0622 1.0999 1.0847 1.0976 1.0988 1.0986 1.1023 1.1076 1.0896 1.0907 1.0951 1.0992 1.0904
0.0002 0.0008 0.0016 0.0023 0.0030 0.0037 0.0124 0.0092 0.0095 0.0089 0.0183 0.0198 0.0152 0.0148 0.0348 0.0297 0.0250 0.0594 0.0743 0.0607 0.0348 0.0511 0.0820 0.0845 0.0903 0.0995 0.1301 0.0886 0.1670 0.2196 0.1242 0.1754 0.1161 0.3134 0.3272 0.2727 0.5740 0.4855 0.4759 0.6646 0.7640 0.6845 1.4649 0.5164 0.7648 0.6867 0.8302 0.9797 0.6218 0.9689 0.9448 0.9417 0.9791 1.0684 1.3713 1.4787 1.4093 1.5688 1.6077 1.5655 1.5135 1.8030 0.4478 2.7990 4.2113 3.5085 2.3988 2.4036 5.7346 1.9946 2.0648 1.4078 0.7784 1.4380 0.8811 1.4536 0.8733 1.4933 4.8104 0.8622 0.9668 3.0386 2.7397 2.3864 1.4958 1.4180 1.8415 1.8050 2.0706 1.7142 2.2703 1.3702 2.8930 1.8773 2.3801 1.7771 2.2846 1.2241 3.3698 2.1488 1.2648 1.6387 2.5269 2.7306 1.6472 1.5321 2.1237 1.8238 3.1977 2.2482 1.5263 1.4061 1.5968 3.7183 1.7197 1.4095 3.3824 2.7058 2.4875 3.2922 2.1091 2.3122 5.8812 3.1222 2.7351 1.9029 2.1566 3.1408 5.1525 2.2232 1.6810 1.6321 1.6416 1.7464 1.8989 1.9242 1.6728 8.8746 1.6828 1.7441 1.7412 1.7209 1.8212 13.8066 17.0729 9.9308 13.3589 15.3810 26.2343 20.8008 27.9403 29.4551 6.2177 6.1596 6.2328 6.5091 6.2935 6.4677 6.4905 6.7004 6.7443 6.7632 6.6853 6.8578 6.6570 6.9052 6.8790 6.9931 7.0050 7.0748 7.1497 7.1862 7.2214 7.3378 7.4411 7.6569 7.6182
0.1662 2.1967 1.1075 0.0385 1.7880 1.5461 0.1489 1.2448 1.9104 3.4214 0.0752 1.6854 1.3289 9.4946 0.9998 1.4986 2.1480 0.3215 0.5081 0.5672 2.8829 2.4507 1.0007 0.8161 0.3205 5.4487 1.4129 2.6762 9.8798 3.1363 5.1853 5.3964 1.0531 7.2929 7.0149 1.2830 11.9331 5.5644 0.0844 3.4101 3.8146 7.5643 2.6934 1.7038 1.7338 3.4146 15.0561 7.5462 19.4216 0.9958 20.5840 4.1415 6.3138 14.0502 5.7968 9.8482 1.9541 5.9259 9.3072 9.2079 4.2311 11.2817 67.6830 0.8512 1.0401 7.6603 5.7392 28.1803 36.8294 38.7007 17.3069 6.9433 10.6988 33.7773 0.1631 3.0603 28.2333 2.5673 26.8656 1.2516 5.5913 54.7346 6.7673 42.0244 12.6398 4.7411 11.9773 1.8233 32.4584 16.1223 58.9861 11.6306 2.2091 0.6121 14.3186 7.8784 46.6993 14.4373 13.3241 128.8099 2.9899 47.7542 223.5254 321.3324 36.7702 1.1114 8.1180 132.6675 502.2742 143.7285 26.3781 49.0540 68.6936 311.5384 26.1547 17.1898 306.6760 72.1002 88.9444 67.6181 13.9448 6.1154 415.9421 51.6400 15.7276 13.0215 41.3174 48.7893 65.0637 20.4828 2.4587 9.0502 2.7174 5.6635 15.2740 2.7563 3.7169 13.5635 2.0947 10.4562 1.9720 14.0499 0.4482 140.6167 6.5824 2.3652 151.3183 90.4687 1059.8563 209.4173 239.1585 382.8616 29.2256 66.1158 114.8669 7.4017 13.2460 11.1395 18.5882 24.4907 103.3060 78.8613 8.8429 25.0873 39.5245 12.4237 0.7688 21.4333 85.4639 45.1515 12.6311 31.5946 31.4633 14.9226 17.8576 7.1238 4.4917
0.5491 2.7563 0.6148 4.4188 2.2005 0.4063 1.9367 0.2412 1.5619 0.2673 1.4070 2.6203 1.0916 0.5458 0.1855 0.2001 0.7903 1.3822 0.7784 0.3759 0.2865 0.7001 0.6646 1.1146 0.3147 1.7234 1.1366 0.8855 0.6042 1.2190 0.2934 1.2988 0.9534 2.8196 1.9085 0.4146 3.4949 1.2755 3.3189 1.1849 0.7981 0.9131 3.4314 2.0832 1.7612 4.5583 1.5368 1.1294 0.6146 2.0718 1.7050 0.5623 2.1276 1.9667 0.8733 5.3999 4.6320 5.4834 1.7366 16.2529 7.0731 3.5005 3.3228 2.7502 1.7204 5.8109 2.4352 25.9328 1.4020 2.8303 2.3355 6.5075 1.9288 7.3637 1.5585 7.6597 5.4550 4.4551 7.8065 2.6459 2.3830 3.5290 4.9899 3.4735 2.1983 1.7258 7.7479 4.6630 1.0235 7.1089 1.4061 11.9411 8.3789 12.3337 4.1871 3.8145 19.2159 4.2720 8.2560 9.2846 4.1022 7.4257 6.7024 27.2070 5.3824 14.0378 4.9092 1.2297 29.5824 26.4827 14.9481 4.5940 26.4514 26.0936 3.3954 17.0737 38.1145 22.2388 5.0162 33.2538 9.4260 7.0901 248.8032 18.3277 23.5096 1.7839 16.1037 10.9187 87.8181 5.3508 15.4172 19.7059 16.3161 14.3916 9.2741 10.8580 20.1722 134.7088 25.6938 5.7244 8.7625 11.1695 13.3738 77.8847 123.3821 14.9142 93.5135 153.5129 34.1930 73.3998 40.8075 9.0366 14.5737 89.9557 197.2023 78.9955 128.6041 21.8019 60.6414 30.0984 69.5419 39.5451 69.2072 56.9343 75.4939 84.0041 35.4420 83.6823 178.8164 85.3888 62.7728 37.9745 51.1948 79.4248 149.6974 189.5172 25.7625
0.7479 0.7500 0.7493 0.7493 0.7282 0.6347 0.7499 0.7496 0.7438 0.7495 0.7317 0.7463 0.7422 0.6969 0.7377 0.7387 0.4719 0.2575 0.7141 0.3913 0.6982 0.2294 0.7499 0.6813 0.3733 0.6991 0.1501 0.4323 0.6728 0.4246 0.6981 0.6804 0.6164 0.0448 0.3914 0.2334 0.1589 0.7487 0.1675 0.7359 0.7394 0.5294 0.4638 0.3199 0.6561 0.0884 0.7016 0.4917 0.5639 0.0947 0.6801 0.2732 0.2972 0.2456 0.7271 0.3466 0.2212 0.1881 0.6037 0.7485 0.6840 0.3177 0.7500 0.7150 0.6386 0.4333 0.7260 0.1122 0.7275 0.0725 0.7401 0.7147 0.6146 0.2554 0.7354 0.2947 0.7448 0.3114 0.3523 0.7410 0.4381 0.6293 0.7419 0.4544 0.4595 0.7468 0.4759 0.2904 0.7466 0.7469 0.6108 0.4698 0.1830 0.6362 0.6108 0.3000 0.4668 0.7123 0.2851 0.6135 0.7499 0.6135 0.6868 0.7406 0.3454 0.1260 0.7457 0.7111 0.3339 0.2811 0.7406 0.6296 0.3201 0.7075 0.7079 0.6594 0.3297 0.2335 0.4068 0.6821 0.2553 0.6058 0.3414 0.5415 0.6269 0.3741 0.7493 0.7013 0.2039 0.4852 0.7467 0.6679 0.7500 0.4807 0.5474 0.6360 0.7130 0.2988 0.7498 0.7479 0.7447 0.5340 0.7468 0.2445 0.1375 0.3814 0.3829 0.3020 0.6296 0.4308 0.4653 0.4171 0.6027 0.0378 0.1206 0.1911 0.0379 0.4297 0.0199 0.4517 0.7020 0.6916 0.2271 0.5251 0.0558 0.7369 0.1614 0.4271 0.4246 0.5057 0.6993 0.6764 0.2917 0.7475 0.2614 0.2316 0.3322
0.8558 0.8571 0.8567 0.8567 0.8427 0.7766 0.8571 0.8568 0.8531 0.8568 0.8451 0.8547 0.8520 0.8214 0.8490 0.8497 0.6412 0.4096 0.8332 0.5625 0.8223 0.3731 0.8571 0.8104 0.5436 0.8229 0.2610 0.6037 0.8044 0.5961 0.8222 0.8098 0.7627 0.0857 0.5626 0.3785 0.2743 0.8563 0.2869 0.8479 0.8502 0.6923 0.6337 0.4847 0.7923 0.1624 0.8246 0.6593 0.7211 0.1731 0.8096 0.4292 0.4582 0.3944 0.8420 0.5147 0.3622 0.3166 0.7529 0.8562 0.8123 0.4822 0.8571 0.8338 0.7795 0.6047 0.8412 0.2018 0.8423 0.1351 0.8507 0.8336 0.7613 0.4069 0.8475 0.4552 0.8537 0.4749 0.5210 0.8513 0.6093 0.7725 0.8518 0.6248 0.6297 0.8551 0.6449 0.4500 0.8549 0.8551 0.7584 0.6393 0.3094 0.7776 0.7584 0.4616 0.6365 0.8320 0.4437 0.7605 0.8571 0.7605 0.8143 0.8510 0.5135 0.2238 0.8543 0.8312 0.5006 0.4389 0.8510 0.7727 0.4850 0.8287 0.8290 0.7947 0.4959 0.3786 0.5783 0.8110 0.4068 0.7545 0.5090 0.7026 0.7706 0.5445 0.8567 0.8244 0.3387 0.6534 0.8550 0.8009 0.8571 0.6493 0.7075 0.7775 0.8325 0.4602 0.8570 0.8558 0.8537 0.6963 0.8550 0.3929 0.2418 0.5522 0.5538 0.4640 0.7727 0.6022 0.6351 0.5886 0.7521 0.0728 0.2152 0.3208 0.0731 0.6011 0.0390 0.6223 0.8249 0.8177 0.3701 0.6886 0.1057 0.8485 0.2779 0.5986 0.5961 0.6717 0.8230 0.8070 0.4516 0.8555 0.4144 0.3761 0.4988
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
6 6 7 6 6 6 1 6 6 8 8 6 6 8 6 6 6 6 6 6 6 8 6 8 7 8 8 6 8 6 6 1 6 6 6 6 6 16 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 14.00307 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 14.00307 15.99491 15.99491 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 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
18488.7611 24020.5200 35770.9703
0.99991 -0.01004 -0.00859 0.00990 0.99982 -0.01617 0.00875 0.01609 0.99983
1
0.00468 0.00361 0.00242
0.09761 0.07513 0.05045
11.99 20.93 26.80 34.84 42.71 53.43 62.01 68.54 75.18 80.07 103.28 113.73 122.76 133.56 155.26 159.07 167.89 202.39 209.15 236.87 267.60 274.29 294.15 311.90 317.95 340.50 357.31 369.24 395.51 434.43 445.49 460.21 465.56 479.36 483.68 530.12 544.19 555.12 585.12 621.29 666.22 690.52 697.70 710.49 749.02 780.00 792.47 797.97 825.81 849.58 868.97 896.68 908.91 953.79 959.50 973.03 998.58 1018.80 1060.49 1080.90 1119.55 1137.08 1153.16 1169.33 1209.30 1215.24 1230.50 1275.34 1285.37 1328.85 1345.86 1367.70 1373.90 1392.93 1398.60 1411.81 1420.93 1434.59 1486.54 1497.01 1499.69 1513.09 1542.64 1574.06 1591.49 1616.13 1644.77 1661.36 1672.70 1683.79 1725.32 1735.94 1737.41 1738.05 1762.61 1784.25 1810.55 1820.78 1840.47 1860.94 1864.51 1876.14 1883.15 1898.89 1911.15 1923.01 1929.29 1959.33 1963.74 1976.86 2001.41 2007.27 2012.00 2046.59 2051.94 2061.66 2067.65 2082.05 2099.99 2134.55 2161.32 2173.42 2179.05 2193.11 2209.85 2228.46 2243.84 2251.75 2281.96 2299.12 2321.27 2328.09 2340.90 2342.92 2345.51 2355.42 2367.83 2371.76 2373.33 2378.20 2381.69 2395.82 2407.62 2473.50 2524.05 2535.85 2629.89 2633.66 2698.13 2727.53 2848.46 2878.59 4550.36 4568.50 4570.72 4593.80 4612.05 4614.48 4620.96 4626.92 4637.27 4639.05 4655.71 4680.89 4692.47 4696.50 4720.40 4731.32 4732.72 4756.73 4773.89 4774.47 4825.45 4861.91 4886.15 4947.19 4954.50
0.510363
0.542734
0.543679
0.439645
-2065.930574
-2065.898203
-2065.897259
-2066.001292
3.489284D-04
MUNgauss
RevisionA2.1
retrievium
07-Jun-2021
DUDE CC1=NC2=C([C@@H](C1C(=O)OCCOC)c3cc(c(c(c3)OC)[O-])[N+](=O)[O-])C(=O)C[C@H](C2)c4cccs4 C15276538
RHF
6-31G(d)
(6D,10F)
C1
513.133163
|X|Y|Z|
91.240486 105.538738 44.974684
75.658177
21
|36.858105|
|12.705558|36.858105|
|7.971411|15.109474|53.358707|
|5.165676|8.297014|18.450046|36.858105|
|4.489553|6.894579|10.776478|14.261932|36.858105|
|4.997288|7.567463|9.065072|7.714597|12.611378|36.858105|
|4.085583|5.586359|6.810720|5.844505|9.044429|17.614809|0.500000|
|7.345480|12.519265|10.640747|6.939820|7.732503|12.322974|0.248071|36.858105|
|5.555708|7.541769|7.919613|5.588964|6.043051|7.485528|0.205446|12.501908|36.858105|
|4.162238|5.227587|6.013865|4.574031|5.284740|6.502393|0.212887|7.924205|16.035306|73.516695|
|5.944951|7.191351|7.846097|5.093505|4.851216|5.248571|0.137835|8.008073|14.349317|15.339357|73.516695|
|4.244743|4.701877|5.642356|3.893653|3.777511|3.950196|0.109961|5.147628|8.115918|12.840713|23.933790|36.858105|
|4.034210|4.118398|5.131292|3.412134|3.156365|3.194645|0.086385|4.041241|5.279422|8.239123|14.348124|12.627499|36.858105|
|4.311728|4.011590|4.803999|3.074795|2.859440|2.994845|0.080096|3.867392|4.711592|7.267186|11.948617|8.054203|13.678511|73.516695|
|3.765387|3.393195|4.225762|2.700888|2.474598|2.537615|0.067376|3.144939|3.579278|5.629482|8.341045|5.226129|8.147502|24.338183|36.858105|
|4.561063|5.939623|7.244227|5.629070|7.473469|12.515379|0.248801|7.507747|4.957312|8.005854|6.926201|3.093130|2.633325|4.550665|2.233746|36.858105|
|4.341878|5.360343|7.171583|5.470453|6.399593|7.486168|0.158827|5.543802|3.917676|6.258132|5.910819|2.692226|2.383117|4.144505|2.087599|14.095905|36.858105|
|3.614737|4.031326|5.335713|3.926029|4.345540|4.945465|0.117119|4.103216|3.120590|5.113877|4.855462|2.285588|2.064163|3.649596|1.869095|7.855840|13.431188|36.858105|
|3.210737|3.448817|4.386820|3.200993|3.589338|4.292063|0.108550|3.693735|2.911591|4.898988|4.504940|2.159563|1.942975|3.472526|1.775390|6.524106|7.585549|13.207859|36.858105|
|3.342728|3.660363|4.469295|3.286682|3.842452|5.030436|0.133348|4.268581|3.359773|5.777077|5.009154|2.393170|2.100954|3.750100|1.882165|7.831015|6.856815|7.830466|12.791058|36.858105|
|3.860713|4.512419|5.348966|4.008090|4.976553|7.521851|0.200238|5.820459|4.333107|7.441623|6.104867|2.837007|2.416969|4.255338|2.091290|13.242978|7.972219|6.854517|7.634996|14.160994|36.858105|
|2.839381|3.003129|3.676790|2.691297|3.078710|3.869627|0.107606|3.473899|2.912796|5.138969|4.424899|2.175299|1.923622|3.462795|1.748356|5.142026|4.609554|5.243785|8.060797|14.042978|7.965870|73.516695|
|2.693403|2.852850|3.455679|2.542747|2.928189|3.716748|0.108828|3.415661|2.997879|5.469173|4.508196|2.254110|1.967918|3.541063|1.771149|4.503006|3.811300|3.975527|5.200304|8.065000|6.822435|24.448492|36.858105|
|2.758655|2.870372|3.686243|2.674117|2.926203|3.373082|0.087492|3.016807|2.475547|4.206776|3.913616|1.913881|1.745492|3.140012|1.624281|4.610721|5.205206|7.950773|15.687079|8.153042|5.340111|13.013048|4.778472|73.516695|
|3.225619|3.486998|4.840473|3.541456|3.693853|3.850483|0.092669|3.346323|2.653579|4.343842|4.276278|2.046175|1.890461|3.344180|1.744431|5.192055|7.919294|13.449078|7.651979|5.054829|4.543779|6.990839|3.125565|11.504342|53.358707|
|3.290568|3.622241|5.310694|3.934781|3.933267|3.822428|0.090622|3.331107|2.661204|4.311983|4.353360|2.079407|1.937318|3.394864|1.780801|4.786759|7.245948|8.402081|5.314879|4.056117|3.934407|5.755385|2.699835|8.148746|21.236255|73.516695|
|2.792254|2.917012|3.998013|2.899049|3.003983|3.149378|0.078245|2.821864|2.308687|3.825516|3.764505|1.833112|1.709404|3.047217|1.604023|4.066890|5.424129|8.380785|6.857969|4.491168|3.843152|6.678174|2.968060|12.517393|21.625783|16.066912|73.516695|
|3.328750|4.492633|6.894782|7.781525|12.865265|7.387118|0.197973|5.006266|4.491874|7.767028|6.666421|3.179143|2.697652|4.314258|2.137038|5.652559|5.129258|3.822920|3.243880|3.436737|4.246138|5.048176|2.725923|4.820654|4.571907|6.370514|4.967125|36.858105|
|2.943253|3.799428|5.456565|5.389647|8.105695|6.613531|0.207692|4.478374|4.162676|7.689793|6.046694|2.971590|2.494993|4.021420|1.987769|5.398737|4.661149|3.651058|3.247405|3.554798|4.407686|5.312999|2.925817|4.856000|4.284731|5.750624|4.753693|15.920426|73.516695|
|2.928068|3.762058|6.109473|6.671184|7.467317|4.840519|0.127037|3.818241|3.541867|6.052854|5.668130|2.796434|2.477693|3.946449|2.003199|4.115280|4.109981|3.271714|2.761122|2.800496|3.255285|4.222639|2.264991|4.233552|4.184133|6.075662|4.621863|12.553912|14.306367|36.858105|
|3.114308|3.999486|6.888574|7.553332|6.609119|4.349468|0.111397|3.806915|3.660945|6.055096|6.203146|3.075344|2.790305|4.347988|2.221877|3.584367|3.579035|2.885019|2.452325|2.483396|2.869506|3.790688|2.047691|3.803406|3.750207|5.497936|4.191743|7.574316|9.539871|12.416216|36.858105|
|3.075512|3.948577|6.501874|6.786151|6.260849|4.316032|0.114803|3.894427|3.993847|6.732000|6.820624|3.464516|3.087510|4.672484|2.357201|3.412289|3.265163|2.650414|2.310047|2.392641|2.795064|3.695192|2.031260|3.594366|3.385064|4.836338|3.828652|7.032589|9.465034|8.943635|17.513809|0.500000|
|3.966761|5.316266|10.680211|12.653575|7.584034|4.892593|0.115928|4.525785|4.098756|6.346962|7.134917|3.346884|3.088572|4.882712|2.497382|4.021605|4.132091|3.234968|2.674978|2.674535|3.101918|4.015484|2.140036|4.104538|4.220706|6.322516|4.630743|6.487569|8.210867|7.604538|12.433640|0.248527|36.858105|
|2.602092|3.138689|5.229283|4.921861|4.365706|3.245143|0.084716|2.947771|2.874636|4.824757|5.021929|2.585894|2.435199|3.830626|2.008669|2.835680|2.899955|2.456327|2.117061|2.109621|2.362444|3.284416|1.773937|3.358014|3.297587|4.863385|3.773041|4.921266|7.053807|7.499472|12.626857|0.253915|7.506293|36.858105|
|2.313412|2.715972|4.359231|3.869065|3.520277|2.767592|0.073995|2.585719|2.611625|4.457640|4.649987|2.481526|2.372828|3.695717|1.955592|2.420610|2.433003|2.103789|1.855424|1.865223|2.075219|2.953112|1.613847|2.977528|2.817280|4.076004|3.281048|3.906496|5.955214|5.263971|7.451939|0.202679|5.272204|14.129351|36.858105|
|2.032746|2.317857|3.661916|3.111268|2.855013|2.331546|0.062349|2.194251|2.193747|3.753252|3.923388|2.109727|2.053416|3.258922|1.753442|2.105242|2.148782|1.904616|1.689673|1.678742|1.833964|2.682564|1.460934|2.746488|2.596920|3.764210|3.066557|3.124164|4.912330|4.044845|5.024650|0.131628|4.045416|8.169985|13.261776|36.858105|
|2.028414|2.300726|3.664144|3.096160|2.828381|2.310864|0.061046|2.153619|2.099447|3.564075|3.725603|1.971035|1.918208|3.094674|1.670638|2.135318|2.229686|1.993903|1.750543|1.712075|1.851505|2.724778|1.467998|2.853492|2.769660|4.077549|3.272012|3.085195|4.823643|4.051001|4.794049|0.116926|4.046281|7.649157|8.243760|14.182740|36.858105|
|2.365826|2.754723|4.538140|4.001390|3.585329|2.803618|0.072431|2.545678|2.406153|4.027235|4.199867|2.156000|2.064527|3.343496|1.783125|2.598744|2.774556|2.430075|2.075322|2.009102|2.187983|3.137236|1.669524|3.335687|3.395098|5.137019|3.921561|3.945424|5.885203|5.609261|6.672687|0.142262|5.594042|10.943385|7.483651|7.470509|11.032971|388.023441|
|17.621202|8.949050|10.376681|4.881009|4.029395|4.159421|0.096141|5.440520|4.450998|6.202555|8.769475|3.765796|3.788434|7.167319|3.733153|3.878698|3.903969|3.336050|2.919827|2.936072|3.284995|4.484182|2.374168|4.545420|4.243443|5.813633|4.837780|3.087245|4.803958|2.829325|3.083864|0.083422|4.020308|2.638533|2.347351|2.083223|2.093338|17.340046|0.500000|
|17.529322|8.973981|8.474728|4.479118|4.136105|4.850203|0.110644|6.616972|4.805332|6.755215|8.466908|3.595543|3.375181|6.484403|3.241521|4.879591|4.720826|4.073811|3.672830|3.796681|4.274642|5.686851|2.972650|5.582718|4.857624|6.263113|5.513163|3.143004|5.047088|2.742439|2.818502|0.076464|3.485046|2.380992|2.115262|1.880794|1.894183|15.721459|0.299674|0.500000|
|17.548930|8.914357|8.270231|4.382748|3.946316|4.446560|0.106665|6.724315|5.907765|7.826795|12.323887|4.948446|4.792486|9.753486|4.588570|3.947994|3.627475|3.097580|2.856786|3.050406|3.518961|4.750126|2.607040|4.438394|3.762298|4.953076|4.347447|3.029110|4.864410|2.667501|2.850709|0.080229|3.492133|2.410007|2.189025|1.925910|1.898198|15.412501|0.298476|0.301170|0.500000|
|7.215290|8.919984|7.943914|5.086996|5.615749|8.837503|0.205356|17.547632|9.147395|12.207926|11.670255|4.606498|3.715550|6.669151|3.065849|7.290469|5.316410|4.188091|3.974400|4.801026|6.572258|7.010942|3.921677|5.770262|4.547715|5.707643|5.096589|4.077138|6.818822|3.207463|3.145516|0.088692|3.643459|2.534094|2.255291|1.953148|1.927840|15.986279|0.143517|0.205484|0.192671|0.500000|
|3.856514|4.122236|4.843958|3.363648|3.382773|3.695725|0.105877|4.741504|7.268708|13.004524|16.513307|17.631650|8.886581|13.207676|4.862205|2.974662|2.559815|2.208318|2.130001|2.396482|2.828734|3.939021|2.340160|3.375377|2.672160|3.498402|3.153365|2.904161|4.965261|2.530260|2.697692|0.083218|2.887277|2.296303|2.208526|1.904487|1.790073|13.861596|0.093832|0.094490|0.126352|0.125724|0.500000|
|3.654654|4.220783|5.352848|3.932682|3.874922|3.880655|0.110892|4.676418|7.187891|12.781061|16.532877|17.600511|8.887894|10.260878|4.267767|2.995588|2.613026|2.210760|2.080158|2.298834|2.728031|3.714217|2.166943|3.279597|2.705412|3.612447|3.162505|3.382027|5.642887|2.996878|3.328575|0.108056|3.478887|2.787836|2.714135|2.271175|2.088227|16.114859|0.092084|0.087529|0.112062|0.113192|0.301214|0.500000|
|3.277318|3.357196|4.291870|2.951657|2.774602|2.782599|0.076661|3.356454|4.289031|7.155083|10.272557|8.950396|17.466639|16.547724|7.155378|2.329941|2.121100|1.860140|1.763716|1.903334|2.166503|3.133516|1.813955|2.841304|2.334318|3.121414|2.778484|2.452796|4.088447|2.285175|2.563992|0.079352|2.751634|2.286369|2.274375|1.984604|1.837245|13.804200|0.086791|0.078638|0.104780|0.086814|0.209088|0.220023|0.500000|
|4.228910|4.377577|5.718591|3.751378|3.320668|3.227770|0.085322|4.026739|4.975659|7.525087|13.312410|8.919745|17.512333|16.529001|7.393104|2.656190|2.448584|2.106424|1.950800|2.077547|2.383029|3.346960|1.898941|3.109757|2.654593|3.601999|3.119507|2.818225|4.530829|2.644380|3.076735|0.094534|3.487710|2.693698|2.623773|2.255575|2.100550|16.100724|0.114732|0.095741|0.134493|0.099840|0.174354|0.209817|0.300321|0.500000|
|3.123017|2.910020|3.701620|2.437540|2.256342|2.291816|0.061690|2.757586|3.167034|5.150243|7.134682|4.712086|7.221647|16.458733|17.488677|2.022607|1.893093|1.704970|1.626422|1.723470|1.905805|2.867418|1.642157|2.660168|2.175226|2.901372|2.625360|1.990222|3.316322|1.882835|2.088288|0.061963|2.297286|1.913175|1.890166|1.704304|1.612174|12.064310|0.086170|0.076257|0.101759|0.074439|0.124246|0.112458|0.211893|0.179690|0.500000|
|3.979650|3.560319|4.557462|2.863005|2.553457|2.561108|0.066958|3.153003|3.482888|5.378330|8.116884|4.784094|7.222502|16.474749|17.511911|2.257634|2.141841|1.910876|1.791462|1.875156|2.078961|3.068961|1.728186|2.909565|2.451453|3.304020|2.934416|2.193766|3.578285|2.084724|2.351309|0.068802|2.691645|2.138455|2.077696|1.865108|1.780825|13.532742|0.114582|0.093087|0.131006|0.083812|0.117736|0.112302|0.171365|0.220141|0.299425|0.500000|
|3.694036|3.200811|3.927578|2.494194|2.308427|2.407509|0.063836|2.976289|3.282287|5.194210|7.305363|4.363704|5.869819|16.909488|17.620034|2.166114|2.032718|1.843859|1.767318|1.870794|2.055752|3.113444|1.773993|2.892883|2.344705|3.102967|2.835680|1.996000|3.322963|1.864225|2.036447|0.059295|2.289740|1.846723|1.788011|1.617545|1.555272|11.834382|0.101595|0.090808|0.126367|0.082864|0.118551|0.100035|0.146356|0.148549|0.299729|0.299824|0.500000|
|4.440651|5.654059|8.448572|6.665501|7.132398|6.837373|0.143036|5.277444|3.822720|6.000356|5.953449|2.706285|2.429993|4.179932|2.123861|9.021190|17.810368|8.955951|5.525101|4.951488|5.638351|6.511746|3.146853|7.502607|10.191402|15.113971|9.052365|5.587169|8.348597|4.721411|4.160927|0.101466|5.051973|3.328801|2.715566|2.386554|2.506428|22.917777|0.115521|0.128172|0.100925|0.132127|0.070087|0.073510|0.059977|0.070692|0.053495|0.061373|0.056980|0.500000|
|3.654293|4.244075|4.948550|3.725569|4.645370|7.112825|0.219984|5.855276|4.702025|8.531353|6.413770|3.025453|2.518788|4.423324|2.143347|8.809486|5.686085|4.941840|5.489065|9.052797|17.703599|12.713389|7.650753|7.629825|4.922772|5.757018|5.623164|4.046971|7.724709|3.084310|2.749390|0.076240|2.914177|2.267582|2.022270|1.780618|1.776020|14.692038|0.085653|0.109634|0.096320|0.189641|0.085683|0.080865|0.062972|0.067782|0.054480|0.058410|0.058445|0.124318|0.500000|
|2.585155|2.815343|3.454209|2.608171|3.076581|3.898122|0.119367|3.439471|3.080494|5.777224|4.559771|2.296048|1.980238|3.508772|1.746378|4.587577|3.779191|3.800574|4.710933|7.089685|6.825736|16.470559|17.516600|7.514622|4.086016|4.691973|4.999427|2.940347|5.787618|2.407384|2.142493|0.059345|2.199101|1.846773|1.681215|1.514873|1.516289|12.260243|0.063481|0.077448|0.069601|0.106390|0.066157|0.062194|0.050943|0.053071|0.045223|0.047332|0.048151|0.087397|0.230145|0.500000|
|2.960471|3.092070|3.644997|2.630951|3.003724|3.910736|0.114364|3.783468|3.336989|6.075225|4.986212|2.480266|2.148636|3.908029|1.934485|4.562274|3.749360|3.765660|4.674023|7.044680|6.799974|16.461262|17.502885|7.470931|4.048598|4.643149|4.965445|2.721357|5.117232|2.251269|2.070606|0.057535|2.187889|1.784552|1.628429|1.467633|1.466852|11.831914|0.071211|0.091377|0.080883|0.126113|0.072458|0.065291|0.054676|0.057013|0.049537|0.052026|0.054064|0.086790|0.230531|0.299728|0.500000|
|2.378084|2.472912|3.031474|2.223296|2.511942|3.068868|0.089315|2.876944|2.587848|4.729344|3.985824|2.028502|1.795556|3.246890|1.641102|3.605050|3.190544|3.396755|4.386180|5.886197|4.948777|17.047952|17.604283|7.709582|3.797418|4.305930|4.838993|2.371816|4.511031|2.017143|1.837060|0.050650|1.909667|1.614776|1.480681|1.351663|1.359232|10.889490|0.059089|0.072591|0.064448|0.090402|0.058711|0.054254|0.046368|0.048081|0.042515|0.044401|0.045891|0.075204|0.148451|0.299668|0.299853|0.500000|
|2.538536|3.155525|4.918316|4.922246|5.558313|4.058122|0.112243|3.276396|3.150382|5.567511|5.065356|2.580068|2.290670|3.642081|1.856416|3.527967|3.469286|2.878553|2.504392|2.558994|2.931420|3.943492|2.141393|3.902967|3.698107|5.265636|4.181056|8.975606|13.574699|17.600392|8.736597|0.212080|5.501670|6.870265|5.334427|4.153377|4.064421|37.112881|0.068111|0.066572|0.065452|0.078420|0.065652|0.077784|0.059664|0.067218|0.048992|0.053292|0.048039|0.106242|0.078592|0.063839|0.058753|0.053455|0.500000|
|2.854226|3.584843|5.858204|6.036884|6.442339|4.464999|0.113812|3.534341|3.160014|5.335008|5.102084|2.505890|2.260210|3.671546|1.885719|4.117427|4.401586|3.556763|2.918718|2.861211|3.239369|4.281144|2.249841|4.483559|4.698441|7.052986|5.131221|8.990442|11.624217|17.506357|8.795099|0.174107|6.914981|6.702995|4.671443|3.859976|4.120768|43.711944|0.077570|0.075521|0.071155|0.084427|0.063589|0.073048|0.057854|0.066995|0.049103|0.054723|0.049209|0.146022|0.082995|0.065859|0.061489|0.055843|0.301722|0.500000|
|3.765875|4.771699|9.375507|9.022293|6.166034|4.329391|0.102028|3.974459|3.482064|5.441732|6.061716|2.875079|2.709933|4.407116|2.298157|3.861761|4.233099|3.387853|2.735687|2.648793|2.990138|3.966269|2.079221|4.223405|4.604183|7.206334|5.016369|5.493549|7.281781|6.650610|8.767783|0.174102|17.516108|6.901937|4.799961|3.962975|4.230814|44.908070|0.109121|0.094406|0.090347|0.092456|0.070360|0.081496|0.067564|0.084246|0.058737|0.069067|0.059371|0.150461|0.076449|0.058876|0.058545|0.051805|0.137649|0.197050|0.500000|
|4.026768|5.150719|10.137667|8.983910|5.785885|4.199814|0.101731|4.222534|4.017731|6.144830|7.467710|3.562756|3.413404|5.310322|2.748484|3.466811|3.507617|2.838845|2.403279|2.414913|2.772948|3.687905|1.984156|3.739188|3.727427|5.502941|4.175398|4.933536|6.750812|5.523566|8.796567|0.218810|17.557969|6.745268|5.298002|4.090892|3.965287|35.809743|0.116942|0.095350|0.100536|0.095664|0.083470|0.102693|0.084118|0.111315|0.070169|0.083992|0.068949|0.114810|0.073475|0.056265|0.056865|0.049557|0.123015|0.139790|0.304630|0.500000|
|2.305074|2.708182|4.263157|3.752481|3.469089|2.768454|0.075215|2.622027|2.732182|4.719847|4.903004|2.675105|2.547843|3.894291|2.047902|2.375011|2.335882|2.015214|1.798770|1.833608|2.055285|2.919449|1.612398|2.885344|2.661352|3.794239|3.108434|3.821269|5.937087|4.827906|6.677888|0.214439|4.839082|8.936410|17.727922|8.587747|5.735825|37.777598|0.064379|0.058194|0.061474|0.063384|0.065760|0.083091|0.068591|0.078177|0.055401|0.060104|0.051564|0.071287|0.056359|0.046805|0.045433|0.041094|0.138380|0.114337|0.116857|0.139359|0.500000|
|1.860382|2.091028|3.242634|2.694898|2.501497|2.094080|0.056514|1.993412|2.017171|3.478230|3.632141|1.985846|1.950360|3.097807|1.678485|1.897692|1.923520|1.722547|1.546293|1.542017|1.676755|2.486754|1.361862|2.530046|2.344955|3.363309|2.794767|2.711936|4.361124|3.358629|4.019498|0.109925|3.359694|5.703369|8.578350|17.736714|8.917737|37.733701|0.052921|0.047926|0.049458|0.049748|0.050081|0.059493|0.052996|0.059224|0.045726|0.049449|0.043016|0.058586|0.045517|0.039206|0.038046|0.035176|0.096985|0.088772|0.090846|0.095963|0.201518|0.500000|
|1.860601|2.075153|3.260093|2.689310|2.478838|2.073966|0.054886|1.942931|1.887483|3.211226|3.353744|1.781523|1.745672|2.846364|1.548601|1.948793|2.048176|1.863158|1.645524|1.598505|1.709172|2.560953|1.377149|2.707108|2.616589|3.844450|3.126699|2.675998|4.260989|3.384198|3.816543|0.094683|3.379535|5.389627|5.686617|8.766609|17.785991|55.331638|0.053526|0.048655|0.048457|0.048888|0.045304|0.052034|0.046616|0.052805|0.041615|0.045805|0.040293|0.063509|0.045484|0.039387|0.038127|0.035613|0.094641|0.097583|0.099809|0.092420|0.122531|0.203490|0.500000|
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