Version2.4
2021-05-29T09:51:19Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
04-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE COCCCN1[C@H](C(=C(C1=O)[O-])C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)[N+](=O)[O-] C35003375
RHF
6-31G(d)
(6D,7F)
COCCCN1[C@H](C(=C(C1=O)[O-])C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)[N+](=O)[O-]
C01[X(C23H21N2O8)]
156
C1
537
COCCCN1C(=O)C(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)c1ccc2c(c1)OCCO2)[O-]
COCCCN1C(=O)C(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)c1ccc2c(c1)OCCO2)[O-]
COCCCN1[C@@H](c2cccc(c2)[N+]([O-])=O)C(=C([O-])C1=O)C(=O)c3ccc4OCCOc4c3
InChIKey=JXXCBXGIBQCFSQ-FQEVSTJZSA-M
InChI=1S/C23H22N2O8/c1-31-9-3-8-24-20(14-4-2-5-16(12-14)25(29)30)19(22(27)23(24)28)21(26)15-6-7-17-18(13-15)33-11-10-32-17/h2,4-7,12-13,20,27H,3,8-11H2,1H3/p-1/t20-/m0/s1
InChI=1/C23H22N2O8/c1-31-9-3-8-24-20(14-4-2-5-16(12-14)25(29)30)19(22(27)23(24)28)21(26)15-6-7-17-18(13-15)33-11-10-32-17/h2,4-7,12-13,20,27H,3,8-11H2,1H3/p-1/t20-/m0/s1/fC23H21N2O8/h27h/q-1
COCCCN1[C@H](C(=C(C1=O)[O-])C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)[N+](=O)[O-]
C01[X(C23H21N2O8)]
156
C01
537
COCCCN1C(=O)C(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)c1ccc2c(c1)OCCO2)[O-]
COCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]3[C]([CH]2)OCCO3)[C@@H]1[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])=O
COCCCN1[C@@H]([C]2[CH][CH][CH][C]([CH]2)N([O])[O])[C](C(=O)[C]3[CH][CH][C]4OCCO[C]4[CH]3)C(=O)C1=O
InChIKey=NKVKSGVCRPBBQG-FQEVSTJZSA-N
InChI=1S/C23H21N2O8/c1-31-9-3-8-24-20(14-4-2-5-16(12-14)25(29)30)19(22(27)23(24)28)21(26)15-6-7-17-18(13-15)33-11-10-32-17/h2,4-7,12-13,20H,3,8-11H2,1H3/t20-/m0/s1
InChI=1/C23H21N2O8/c1-31-9-3-8-24-20(14-4-2-5-16(12-14)25(29)30)19(22(27)23(24)28)21(26)15-6-7-17-18(13-15)33-11-10-32-17/h2,4-7,12-13,20H,3,8-11H2,1H3/t20-/m0/s1
3433.4374700093
-1590.8926783
1-A
15480.5526
119
418
537
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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8.11655
4.3461 13.7281 0.0826
14.3998
|XX|YY|ZZ|XY|XZ|YZ|
-223.1160 -277.7756 -193.9704 -35.7850 -0.8202 -0.2087
|XX|YY|ZZ|XY|XZ|YZ|
8.5047 -46.1549 37.6503 -35.7850 -0.8202 -0.2087
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
204.1187 269.2271 43.1369 22.2366 166.0527 -30.1155 -11.1305 -17.9215 -53.4972 -37.7180
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-11688.5051 -6411.2625 -3056.3251 -496.1053 -37.2799 -572.8198 -73.7645 69.0403 -52.9486 -3143.2621 -2714.7042 -1412.3552 -33.3404 53.3361 -24.0969
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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|
16.2144 17.4917 19.5850 29.1805 38.4270 44.9386 53.6665 58.2745 66.6510 70.0771 94.6064 98.6984 108.3359 134.0280 141.7470 148.8110 161.7939 166.2944 194.7745 195.8527 229.2163 241.6442 246.3052 251.1448 303.6532 324.2712 336.2133 348.8910 357.4560 370.7797 380.6902 393.1394 419.3690 444.8418 450.9848 478.3694 507.8208 514.0058 525.7311 539.6180 561.8106 584.1961 590.9601 600.4643 641.4237 660.6244 690.9028 697.3468 724.6782 743.1739 759.6853 785.7012 798.1815 809.9100 824.0145 841.1682 856.5970 871.0374 881.7774 913.6668 915.8426 921.7423 946.0887 953.1538 966.6595 986.2411 1012.7947 1018.2925 1046.0876 1053.9252 1062.3827 1075.2942 1083.0648 1091.1592 1105.9301 1120.8135 1128.7126 1156.4587 1167.1977 1186.9895 1199.9509 1208.3073 1218.5270 1222.5729 1234.3575 1246.2477 1255.1546 1275.9004 1281.4278 1292.3151 1294.7186 1310.7541 1329.4435 1335.0512 1336.7357 1347.7448 1358.6782 1365.2151 1395.7949 1404.6859 1405.9535 1414.7393 1427.3341 1436.8238 1443.2209 1448.8269 1481.6674 1500.3704 1532.8928 1537.2715 1557.2434 1564.1914 1580.7435 1588.8915 1599.7239 1604.6796 1631.1250 1635.0804 1638.6801 1645.1963 1647.7353 1654.7212 1656.6838 1658.5537 1659.1414 1684.5061 1686.4602 1777.2809 1780.6532 1788.4540 1815.7398 1822.4327 1851.7545 1946.2852 1966.9715 3146.7138 3168.1302 3177.5039 3188.7941 3207.1786 3209.3426 3217.2654 3224.8495 3224.9224 3269.2718 3287.3763 3289.3391 3289.7926 3292.6507 3369.5825 3372.3067 3387.6825 3399.9053 3400.2365 3429.4285 3436.6077
6.5785 6.4419 6.6939 5.8552 5.5963 10.7221 2.2453 5.5464 5.4097 7.2557 3.2694 7.2541 3.7086 5.4690 1.9743 6.1763 6.2991 5.0620 5.3539 5.0908 5.5568 5.1141 1.3780 4.9853 7.2411 3.7410 4.7851 5.9767 4.3349 3.6759 9.5862 3.7928 5.3011 7.5745 6.2690 3.3703 5.7228 4.6250 3.7914 4.9413 4.4735 7.2391 8.2686 6.7469 6.8822 5.4397 6.1581 3.9762 4.1477 2.8455 7.0406 2.4934 4.7695 2.1612 1.9136 4.2708 4.9393 4.4006 5.9229 7.6951 2.3878 3.0284 1.6391 1.4172 3.7003 2.8738 2.8864 2.0372 1.6651 2.3519 3.9457 1.4018 1.3169 5.9256 3.5746 1.3601 2.5134 2.8265 3.6413 3.3386 1.7058 2.4169 2.5568 2.0009 2.7070 1.9493 1.8979 2.7844 2.8330 3.6930 1.3459 4.1517 2.4701 1.7836 2.1267 3.8951 1.8787 1.7903 1.4263 1.7029 1.6837 1.3790 1.3763 1.3769 1.0830 2.0622 1.5357 1.5125 2.8163 1.4485 1.3701 1.5590 3.3102 1.4433 3.9466 2.5407 9.3346 1.1668 1.1703 1.0488 1.1173 1.1370 2.3683 1.0613 1.1392 1.0994 2.9192 5.6964 7.8564 6.3165 11.6281 6.8319 10.3106 12.8139 12.0446 1.0536 1.0441 1.1013 1.0837 1.1048 1.0695 1.0678 1.0638 1.0649 1.0970 1.0990 1.1039 1.0977 1.1047 1.0888 1.0902 1.0959 1.0943 1.0923 1.0923 1.0942
0.0010 0.0012 0.0015 0.0029 0.0049 0.0128 0.0038 0.0111 0.0142 0.0210 0.0172 0.0416 0.0256 0.0579 0.0234 0.0806 0.0972 0.0825 0.1197 0.1151 0.1720 0.1759 0.0493 0.1853 0.3934 0.2318 0.3187 0.4286 0.3263 0.2977 0.8185 0.3454 0.5493 0.8831 0.7512 0.4544 0.8695 0.7199 0.6174 0.8477 0.8319 1.4556 1.7014 1.4333 1.6683 1.3987 1.7319 1.1393 1.2834 0.9259 2.3940 0.9069 1.7903 0.8353 0.7656 1.7804 2.1353 1.9671 2.7133 3.7848 1.1800 1.5160 0.8644 0.7586 2.0372 1.6469 1.7444 1.2446 1.0735 1.5391 2.6239 0.9550 0.9102 4.1568 2.5759 1.0067 1.8866 2.2272 2.9228 2.7714 1.4471 2.0790 2.2368 1.7621 2.4301 1.7838 1.7616 2.6707 2.7408 3.6339 1.3292 4.2027 2.5722 1.8731 2.2389 4.1686 2.0434 1.9660 1.6372 1.9797 1.9610 1.6262 1.6520 1.6747 1.3290 2.5505 1.9864 2.0061 3.8991 2.0168 1.9576 2.2474 4.8733 2.1469 5.9507 3.8546 14.6325 1.8379 1.8516 1.6726 1.7872 1.8343 3.8298 1.7201 1.8476 1.8381 4.8918 10.6015 14.6769 11.9036 22.5875 13.3688 20.8306 28.5987 27.4561 6.1467 6.1746 6.5510 6.4925 6.6957 6.4903 6.5121 6.5180 6.5250 6.9079 6.9977 7.0369 6.9997 7.0566 7.2837 7.3047 7.4100 7.4528 7.4409 7.5691 7.6141
1.6192 0.1713 1.3548 1.4461 0.7705 0.2789 2.6076 3.0167 0.4165 6.8997 2.2969 0.9073 6.0330 3.8038 1.4228 1.1515 2.5837 0.1294 0.1126 4.8521 1.8466 2.3844 6.7171 1.5892 1.4099 2.7177 2.6404 2.0048 0.8304 1.7941 6.3087 6.3888 2.6553 5.3530 3.4638 0.3682 0.3139 10.4168 2.0256 6.0993 5.1924 6.5593 25.7252 13.8605 23.2315 9.0708 15.2916 10.3530 3.3548 17.0665 24.8719 14.6831 9.6522 14.4989 26.2796 93.4159 20.0704 11.7757 20.2167 24.1043 10.3074 20.9537 16.2894 0.1132 17.7476 34.6976 5.7985 23.6365 14.8789 22.5054 17.0130 3.9663 0.2158 0.3753 22.4609 0.1120 12.2330 0.5023 13.4072 32.8840 4.4319 65.5280 7.5310 26.6211 14.3313 13.7400 34.3386 30.8063 53.8984 188.2710 1.1690 19.2852 13.8679 28.1752 17.0593 91.0820 95.9628 93.2491 11.9522 37.5887 90.0736 27.0100 3.2092 7.1184 0.6428 342.9234 97.6873 8.0754 684.9032 73.4693 13.3488 63.5331 62.7650 61.5584 635.7889 7.3250 337.5366 8.0139 12.9983 2.7175 2.7278 10.2109 0.2784 7.3434 2.4589 1.0124 88.4855 60.5748 92.2731 149.9032 301.7372 79.5948 277.5354 734.5695 620.1717 29.6995 92.2216 55.2651 40.2622 97.3012 68.7016 45.7440 35.4525 36.2774 8.5968 71.3050 50.4012 63.7838 73.3413 9.2680 17.6009 15.3058 6.0049 1.2395 0.3691 0.9354
0.9371 1.7854 0.5662 2.4762 1.6648 4.4546 0.3800 0.9610 1.3267 2.7399 0.0816 0.1633 0.6414 0.1663 0.2025 1.3184 0.4756 2.5139 0.9799 1.9642 3.0878 4.7943 0.3931 3.3373 1.7306 1.0120 2.4032 3.6606 1.6193 0.8599 2.9316 0.4193 2.0131 0.3111 1.5359 0.5979 1.2677 1.7795 0.9586 1.8085 2.9198 0.8489 0.2541 0.7368 3.0831 1.1590 3.8599 1.9884 3.0745 0.6334 1.8597 1.3202 1.2088 9.0525 8.4256 2.5184 7.0687 2.5475 12.0771 2.3648 2.1898 1.6246 2.3411 1.2801 2.4054 5.7478 0.5932 2.0079 2.0726 2.1256 2.7369 1.7053 0.3022 24.1146 4.6083 0.4566 8.0205 2.2559 13.3925 3.6881 1.0458 4.4030 2.8137 8.5752 6.3694 2.9181 9.8985 2.5419 3.1347 10.8499 8.2284 29.3849 1.3607 1.1802 4.3529 4.5162 10.9358 18.8839 3.3340 3.3369 12.0537 2.9596 1.7660 1.7556 21.7225 30.2433 10.8494 2.4146 20.0930 4.6357 1.3974 1.9043 7.4184 6.1926 11.8540 7.4729 118.3397 5.1069 27.3156 21.7558 7.5803 19.7823 8.1668 9.3579 10.0124 10.3174 0.7122 28.9122 10.2920 26.7409 60.0651 42.0823 1.7338 57.9497 44.5150 7.8892 123.9526 53.3690 26.6413 61.7864 144.8641 73.9523 100.8013 21.2859 55.9964 136.6060 13.5071 112.0413 151.9845 46.1984 91.8185 110.7229 68.1604 48.8479 22.0001 85.9404
0.7468 0.7443 0.6070 0.7210 0.7443 0.7459 0.7479 0.7439 0.7412 0.7484 0.7441 0.7463 0.7018 0.3946 0.5535 0.6892 0.6204 0.7493 0.5411 0.7484 0.4970 0.1550 0.2725 0.7312 0.7498 0.7027 0.7388 0.2545 0.6621 0.4289 0.2293 0.1729 0.7209 0.6822 0.6639 0.7472 0.3731 0.7403 0.6005 0.4494 0.3676 0.4413 0.6352 0.6211 0.5624 0.7440 0.7137 0.7483 0.1298 0.7475 0.7332 0.2727 0.3335 0.1618 0.0637 0.1990 0.3715 0.3359 0.0261 0.3299 0.6541 0.5816 0.7490 0.6938 0.4781 0.2301 0.5285 0.2481 0.4700 0.6498 0.6826 0.6133 0.5321 0.1178 0.4273 0.6816 0.5754 0.7159 0.1899 0.1843 0.5526 0.6808 0.3763 0.2824 0.3273 0.2440 0.2560 0.3148 0.5035 0.4583 0.6977 0.1491 0.6409 0.7412 0.5090 0.4285 0.2110 0.4949 0.6990 0.2871 0.2625 0.7433 0.2558 0.5785 0.7050 0.2428 0.7256 0.7472 0.5981 0.7188 0.7154 0.6266 0.2876 0.7295 0.1721 0.6920 0.2484 0.5402 0.5525 0.7442 0.6409 0.7485 0.1421 0.7467 0.4397 0.7446 0.4641 0.6722 0.7388 0.7323 0.5674 0.6857 0.3807 0.2733 0.3082 0.2413 0.0362 0.4308 0.2806 0.7305 0.1887 0.0931 0.1546 0.1143 0.7338 0.3779 0.0983 0.5016 0.4406 0.7380 0.4669 0.1587 0.1643 0.2797 0.2375 0.2468
0.8550 0.8534 0.7555 0.8379 0.8534 0.8545 0.8558 0.8532 0.8514 0.8561 0.8533 0.8547 0.8248 0.5659 0.7126 0.8160 0.7658 0.8567 0.7022 0.8561 0.6640 0.2684 0.4283 0.8447 0.8570 0.8254 0.8498 0.4058 0.7967 0.6004 0.3730 0.2948 0.8378 0.8111 0.7980 0.8553 0.5435 0.8508 0.7504 0.6202 0.5376 0.6124 0.7769 0.7663 0.7199 0.8532 0.8329 0.8560 0.2298 0.8555 0.8461 0.4285 0.5002 0.2786 0.1198 0.3320 0.5417 0.5029 0.0510 0.4961 0.7909 0.7354 0.8565 0.8192 0.6469 0.3741 0.6916 0.3975 0.6394 0.7877 0.8114 0.7603 0.6946 0.2107 0.5988 0.8106 0.7304 0.8344 0.3192 0.3112 0.7118 0.8101 0.5468 0.4405 0.4931 0.3923 0.4077 0.4788 0.6698 0.6285 0.8220 0.2595 0.7812 0.8514 0.6746 0.5999 0.3485 0.6622 0.8228 0.4461 0.4159 0.8528 0.4074 0.7330 0.8270 0.3908 0.8410 0.8553 0.7485 0.8364 0.8341 0.7704 0.4468 0.8436 0.2936 0.8180 0.3980 0.7015 0.7118 0.8533 0.7811 0.8562 0.2489 0.8550 0.6108 0.8536 0.6340 0.8040 0.8498 0.8455 0.7240 0.8135 0.5515 0.4292 0.4712 0.3888 0.0699 0.6022 0.4383 0.8443 0.3174 0.1704 0.2678 0.2051 0.8465 0.5485 0.1790 0.6681 0.6117 0.8492 0.6366 0.2740 0.2822 0.4371 0.3839 0.3958
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
6 8 6 6 6 7 6 1 6 6 6 8 8 6 8 6 6 6 6 6 6 8 6 6 8 6 6 6 6 6 6 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 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
11197.1626 20849.5652 23803.1983
0.99954 -0.02964 0.00715 0.02986 0.99899 -0.03352 -0.00615 0.03372 0.99941
1
0.00774 0.00415 0.00364
0.16118 0.08656 0.07582
23.33 25.17 28.18 41.98 55.29 64.66 77.21 83.84 95.90 100.83 136.12 142.01 155.87 192.84 203.94 214.11 232.79 239.26 280.24 281.79 329.79 347.67 354.38 361.34 436.89 466.55 483.74 501.98 514.30 533.47 547.73 565.64 603.38 640.03 648.87 688.27 730.64 739.54 756.41 776.39 808.32 840.53 850.26 863.93 922.87 950.49 994.06 1003.33 1042.65 1069.26 1093.02 1130.45 1148.41 1165.28 1185.57 1210.25 1232.45 1253.23 1268.68 1314.56 1317.69 1326.18 1361.21 1371.38 1390.81 1418.98 1457.19 1465.10 1505.09 1516.36 1528.53 1547.11 1558.29 1569.93 1591.19 1612.60 1623.97 1663.89 1679.34 1707.81 1726.46 1738.48 1753.19 1759.01 1775.97 1793.07 1805.89 1835.74 1843.69 1859.35 1862.81 1885.88 1912.77 1920.84 1923.26 1939.10 1954.83 1964.24 2008.24 2021.03 2022.85 2035.49 2053.62 2067.27 2076.47 2084.54 2131.79 2158.70 2205.49 2211.79 2240.53 2250.52 2274.34 2286.06 2301.65 2308.78 2346.83 2352.52 2357.70 2367.07 2370.72 2380.77 2383.60 2386.29 2387.13 2423.63 2426.44 2557.11 2561.96 2573.19 2612.44 2622.07 2664.26 2800.27 2830.03 4527.42 4558.23 4571.72 4587.96 4614.41 4617.53 4628.93 4639.84 4639.94 4703.75 4729.80 4732.63 4733.28 4737.39 4848.08 4852.00 4874.12 4891.71 4892.18 4934.18 4944.51
0.449560
0.477311
0.478256
0.386107
-1590.443118
-1590.415367
-1590.414423
-1590.506572
3.090693D-04
MUNgauss
RevisionA2.1
retrievium
29-May-2021
DUDE COCCCN1[C@H](C(=C(C1=O)[O-])C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)[N+](=O)[O-] C35003375
RHF
6-31G(d)
(6D,10F)
C1
453.129791
|X|Y|Z|
96.017669 62.327807 48.747001
66.322411
22
|36.858105|
|13.727742|73.516695|
|8.146173|24.204224|36.858105|
|5.210049|14.235331|12.546137|36.858105|
|3.918994|9.048066|7.544442|12.440809|36.858105|
|3.121038|6.964534|4.989466|7.666902|13.223552|53.358707|
|2.762924|6.020716|4.046816|5.678931|7.466395|17.817819|36.858105|
|2.964147|6.585003|4.302732|6.138301|6.851904|12.473807|17.526563|0.500000|
|2.355363|5.011752|3.214533|4.266434|5.112794|11.136427|12.525878|0.240925|36.858105|
|2.349505|4.987949|3.208433|4.241525|5.111388|11.097118|7.911858|0.166956|13.467994|36.858105|
|2.794615|6.087308|4.128247|5.810586|7.783916|19.114666|8.085270|0.172495|8.087254|12.357642|36.858105|
|2.850391|6.130007|4.134390|5.463460|6.761643|11.437551|5.437277|0.128025|5.410643|7.718202|15.869211|73.516695|
|2.111092|4.391521|2.755733|3.470119|3.982004|7.489813|5.285941|0.122250|7.886439|15.775996|7.969676|11.715303|73.516695|
|2.056601|4.274307|2.654747|3.330675|3.762693|6.979281|7.295563|0.176740|13.313034|7.534477|5.075017|6.937032|10.933319|36.858105|
|1.839256|3.761165|2.307327|2.810566|3.133052|5.548360|5.107618|0.126337|8.072367|6.382706|4.292871|6.211880|10.957550|15.717955|73.516695|
|2.042967|4.218175|2.579468|3.162601|3.443666|5.893141|6.315582|0.178842|7.549267|4.938458|3.954187|5.645837|7.411838|12.508243|14.534260|36.858105|
|2.202913|4.594956|2.745434|3.377225|3.464478|5.667022|5.839028|0.194070|6.067777|4.310375|3.709553|5.401954|6.492065|7.476555|9.857525|13.694562|36.858105|
|2.097440|4.286612|2.513949|2.958527|2.972343|4.568731|4.385073|0.144358|4.275593|3.299633|2.980493|4.502249|5.134538|4.988917|7.337311|7.901612|13.774210|36.858105|
|1.883795|3.772638|2.229125|2.555882|2.634698|4.003584|3.767597|0.116194|3.705434|2.918403|2.634841|4.028476|4.623595|4.420620|6.834888|6.836195|7.949238|13.774947|36.858105|
|1.778179|3.550083|2.133535|2.454304|2.619565|4.072067|3.877601|0.112417|3.971951|3.088410|2.713782|4.120312|4.919811|5.022035|7.953655|7.915685|6.895913|7.953127|13.720761|36.858105|
|1.839201|3.715444|2.266375|2.674007|2.931791|4.782187|4.761150|0.131302|5.272639|3.865301|3.225059|4.771083|6.072736|7.586392|11.548723|13.749011|7.972765|6.892001|7.935308|13.773840|36.858105|
|1.610773|3.165075|1.899286|2.135116|2.288386|3.480805|3.168618|0.089625|3.226775|2.629878|2.348281|3.637837|4.280224|3.911132|6.556222|5.237183|4.617033|5.215593|7.937361|13.965899|8.065857|73.516695|
|1.528850|2.972830|1.758610|1.942986|2.039002|3.027109|2.675018|0.077135|2.678830|2.246128|2.048034|3.224910|3.691421|3.127636|5.284055|4.022942|3.879224|4.672187|7.056820|8.161531|5.291574|24.171745|36.858105|
|1.649383|3.206066|1.882687|2.066204|2.132322|3.107809|2.745534|0.081650|2.648324|2.214085|2.064181|3.252953|3.591176|2.989800|4.888333|3.893405|4.064749|5.330042|8.228058|7.089691|4.696625|14.166995|12.576453|36.858105|
|1.777731|3.499920|2.038922|2.272274|2.305847|3.391514|3.045066|0.093416|2.945183|2.424231|2.245425|3.510082|3.902704|3.357728|5.378885|4.589661|5.241452|8.045173|13.963733|7.938600|5.210558|12.061195|8.002001|13.583092|73.516695|
|2.545450|5.327089|3.600714|4.519646|6.077546|10.571115|12.429676|0.249651|7.433177|5.415679|5.501732|7.483780|7.303481|5.897626|7.939742|5.736490|4.996250|4.136497|3.861877|4.160741|5.012032|6.242424|2.904560|2.967410|5.614886|36.858105|
|2.291396|4.670214|3.152778|3.766955|5.146259|8.597672|7.500622|0.155793|6.106462|5.098102|5.135772|7.318658|7.242580|5.074219|7.493228|4.586530|3.852413|3.295750|3.213112|3.592393|4.330744|5.714992|2.659669|2.631892|4.814427|13.659840|36.858105|
|2.091171|4.146913|2.752284|3.108711|3.995150|6.009148|4.984508|0.116537|4.307908|3.748900|3.771572|5.746908|5.690586|3.942599|6.159268|3.805644|3.262404|2.949447|3.003124|3.400072|3.888036|5.708658|2.679231|2.631540|4.640496|7.865761|13.784372|36.858105|
|2.075131|4.072960|2.662287|2.935343|3.587856|5.150270|4.386760|0.110641|3.704571|3.156919|3.181358|4.911310|4.838929|3.531000|5.495626|3.684188|3.267841|3.093933|3.244762|3.638962|3.910656|6.249989|2.966421|2.975059|5.115299|6.778920|7.932860|13.747637|36.858105|
|2.258393|4.488896|2.919003|3.258373|3.877257|5.520898|4.994333|0.133723|3.969610|3.240947|3.274704|4.973775|4.872488|3.796066|5.688653|4.229219|3.897283|3.767473|3.930184|4.255069|4.418404|6.992128|3.327907|3.496122|6.121435|7.952530|6.976958|8.041057|13.810345|36.858105|
|2.520943|5.184185|3.415469|4.046254|4.898338|7.305594|7.490551|0.205758|5.218490|3.987551|4.044945|5.883353|5.730879|4.751196|6.664423|5.366984|5.036131|4.580545|4.432466|4.634979|5.077359|6.981341|3.284438|3.493155|6.533638|13.776262|7.988317|6.872717|7.854529|13.715395|36.858105|
|2.149876|4.185786|2.640203|2.841585|3.180686|4.377543|3.814490|0.108176|3.168448|2.652725|2.676725|4.175179|4.093901|3.128642|4.818848|3.608122|3.503279|3.642702|3.953134|4.092197|3.878189|7.037415|3.550987|3.928359|6.581666|5.119750|4.550931|5.149048|7.813364|13.087207|7.770155|53.358707|
|1.954054|3.734985|2.337456|2.462758|2.744957|3.749360|3.149150|0.087649|2.714761|2.338999|2.358045|3.747168|3.681476|2.700833|4.282547|3.034743|2.913591|3.032330|3.336919|3.512849|3.317652|6.381380|3.307282|3.562142|5.740354|4.077193|3.914196|4.683573|7.097776|8.359983|5.407679|21.649976|73.516695|
|2.241546|4.377304|2.705845|2.907604|3.123620|4.264540|3.745017|0.111920|3.099941|2.579479|2.602123|4.062385|3.980643|3.083828|4.714306|3.681719|3.784363|4.140919|4.466616|4.288103|3.878831|7.146813|3.748229|4.467082|7.670553|4.666811|3.915382|4.099614|5.427900|8.357798|7.053943|21.689069|16.049477|73.516695|
|17.601670|16.907014|5.860698|4.347939|3.329864|3.776656|2.511454|0.075385|2.186553|2.178200|2.531113|4.579924|3.518735|1.938426|3.103662|1.937482|2.107862|2.025314|1.815087|1.700659|1.747230|2.742240|1.475323|1.595272|3.068862|2.303205|2.073879|1.900675|1.893995|2.063651|2.294683|2.704178|3.222901|3.712736|0.500000|
|17.487121|16.471449|7.219302|4.736875|3.758675|4.075181|2.599095|0.075596|2.246935|2.284192|2.742187|5.102154|3.686034|1.956357|3.138700|1.916475|2.033621|1.923653|1.743653|1.665639|1.733743|2.700031|1.437675|1.535819|2.920530|2.408148|2.215926|2.029750|1.991483|2.127898|2.348546|2.736489|3.281800|3.672025|0.299775|0.500000|
|17.483893|16.469111|7.219717|4.726880|3.762204|4.070900|2.703902|0.080702|2.279073|2.237147|2.629923|4.691022|3.560926|2.007335|3.185847|2.019766|2.174314|2.098198|1.903634|1.794472|1.839186|2.906303|1.557788|1.691999|3.219085|2.565016|2.309211|2.139319|2.155971|2.359651|2.598350|3.100596|3.690646|4.237672|0.299768|0.299721|0.500000|
|7.314049|16.568534|17.455884|8.824937|6.900851|6.304402|3.957367|0.117296|3.078135|2.984193|3.719564|6.435691|4.549172|2.584581|3.983487|2.564277|2.721591|2.539201|2.282367|2.182711|2.291349|3.476977|1.816133|1.960503|3.740842|3.740269|3.263879|2.914354|2.885545|3.202697|3.691449|3.985901|4.594617|5.341484|0.147931|0.176045|0.217712|0.500000|
|7.336865|16.557276|17.470500|8.839109|6.858949|6.301984|3.641602|0.102868|2.993863|3.090680|4.045972|7.614940|4.807317|2.474101|3.886046|2.358899|2.456103|2.243853|2.019035|1.960433|2.094374|3.137138|1.632468|1.727596|3.291552|3.295283|3.013339|2.653931|2.523615|2.685281|3.062376|3.290182|3.871561|4.324077|0.148101|0.218448|0.176976|0.301356|0.500000|
|4.845699|12.883678|8.917192|17.575426|8.871174|9.518483|5.109507|0.149260|4.209484|4.445884|6.210848|11.141377|6.614924|3.282070|5.010759|3.031645|3.227618|2.793597|2.402982|2.315053|2.541990|3.584397|1.837924|1.934962|3.796314|3.934242|3.388531|2.799894|2.609102|2.839487|3.461425|3.395264|3.896786|4.527002|0.117186|0.126700|0.116367|0.173681|0.213530|0.500000|
|4.872191|13.063914|8.938617|17.545022|8.805723|9.413674|6.055551|0.206777|4.431983|4.128170|5.159150|8.142277|5.970443|3.542516|5.211510|3.500781|3.914346|3.438524|2.885428|2.702242|2.911395|4.108245|2.109030|2.277574|4.535781|4.717202|3.722014|3.085235|2.992037|3.447126|4.421805|4.151737|4.611315|5.710872|0.118078|0.117052|0.126493|0.211711|0.174025|0.302481|0.500000|
|3.799444|8.380720|6.891899|8.817743|17.542380|12.579009|7.060770|0.184296|4.657048|4.360708|5.814738|8.968540|6.165242|3.597654|5.316081|3.432242|3.439750|3.030615|2.737283|2.726421|3.004858|4.266498|2.138139|2.255485|4.286291|6.939685|5.739316|4.577816|4.223893|4.662133|5.903627|5.095013|5.656321|6.446641|0.089233|0.099998|0.106264|0.207300|0.169677|0.173634|0.210626|0.500000|
|3.801162|8.371610|6.912181|8.854097|17.598819|12.686572|5.644349|0.139862|4.385563|4.720899|7.408702|13.501149|6.861554|3.318150|5.092689|2.982242|2.944233|2.560822|2.314021|2.327387|2.599034|3.683195|1.855380|1.920170|3.645204|4.943795|4.664101|3.750381|3.295527|3.400219|4.034046|3.847295|4.458313|4.861241|0.089170|0.106188|0.100352|0.171596|0.206373|0.213057|0.173381|0.302372|0.500000|
|2.391063|5.089283|3.008196|3.812024|3.761471|6.196977|6.155065|0.218174|6.384648|4.690440|4.093796|5.939168|6.983353|6.929848|9.229754|8.916043|17.725264|8.938210|5.655729|4.964553|5.663105|6.511894|3.197698|3.376943|7.531427|4.727137|3.649829|3.035593|2.983212|3.500855|4.552910|4.270619|4.688532|6.012464|0.063759|0.060994|0.064626|0.081005|0.074037|0.103282|0.125549|0.100277|0.087796|0.500000|
|2.164987|4.412319|2.527693|2.928255|2.836844|4.221740|3.862488|0.129623|3.678742|2.966645|2.760580|4.249707|4.663911|4.057238|6.134819|5.614829|8.861903|17.721563|8.996754|5.668988|4.962514|7.503555|4.061664|4.867878|13.180790|3.590665|2.898169|2.619084|2.758857|3.340783|3.988740|4.528434|4.984909|6.887157|0.058715|0.054612|0.060180|0.070845|0.062143|0.076985|0.095970|0.080064|0.068042|0.213584|0.500000|
|1.727978|3.462340|2.125122|2.483069|2.774070|4.531905|4.342548|0.113702|4.966117|3.799985|3.131280|4.675090|6.119339|7.046316|12.089639|8.905813|5.654715|4.964222|5.658937|8.978718|17.742641|13.188489|4.836976|4.071785|7.496477|4.738155|4.458103|4.108646|4.010579|4.239362|4.601041|4.975385|5.746750|6.232616|0.045492|0.045676|0.047995|0.059662|0.055322|0.065931|0.073408|0.078933|0.069697|0.124219|0.107730|0.500000|
|1.445004|2.786176|1.651555|1.804522|1.904017|2.799633|2.430169|0.069152|2.421547|2.065881|1.901087|3.019562|3.417083|2.772472|4.739616|3.405171|3.236543|3.736815|5.126910|5.931185|4.368194|16.908061|17.604843|8.824176|10.180252|2.679303|2.516713|2.600513|2.908478|3.176740|3.021840|4.696903|5.951249|6.305301|0.038692|0.037920|0.041044|0.047570|0.042870|0.047381|0.053859|0.055720|0.048582|0.076197|0.092657|0.117538|0.500000|
|1.459633|2.835800|1.663544|1.839013|1.911171|2.845876|2.488242|0.071841|2.545714|2.160323|1.953849|3.093667|3.596380|3.004112|5.190600|3.806356|3.720307|4.460465|6.364946|6.918170|4.833751|16.555537|17.526689|8.901752|12.884438|2.622732|2.411386|2.393838|2.584242|2.855848|2.881377|4.059297|4.956316|5.598206|0.039351|0.038179|0.041083|0.047319|0.043003|0.048830|0.055377|0.054983|0.048523|0.086344|0.109840|0.123359|0.299776|0.500000|
|1.726345|3.349988|1.985218|2.166204|2.256240|3.253221|2.878680|0.085468|2.697105|2.248256|2.127031|3.346278|3.609287|2.973045|4.784666|3.820901|3.940713|4.978866|7.111293|6.494224|4.563331|12.783964|8.872072|17.541795|16.556625|3.218877|2.843989|2.897635|3.396125|4.108981|3.955257|6.695283|7.853533|10.259650|0.046071|0.044598|0.049596|0.058130|0.050488|0.055644|0.066287|0.067408|0.056257|0.091757|0.126283|0.111384|0.212204|0.173930|0.500000|
|1.562358|3.007234|1.747763|1.892684|1.931165|2.778809|2.398487|0.071297|2.316879|1.977847|1.860642|2.967351|3.239111|2.575795|4.269346|3.228907|3.412795|4.367306|5.933444|5.126031|3.737893|10.163774|8.832774|17.607252|16.887559|2.558744|2.299080|2.308982|2.593030|2.988359|2.965361|4.611703|5.624461|6.840035|0.042243|0.040428|0.044598|0.050540|0.044685|0.049457|0.057726|0.056539|0.048684|0.081633|0.117598|0.092627|0.209569|0.213489|0.299516|0.500000|
|2.234758|4.559414|3.074445|3.707360|5.129645|9.092432|7.026261|0.141404|6.519942|6.048184|6.029743|8.532042|8.603338|5.145142|7.883277|4.257683|3.558787|2.994783|2.882652|3.210240|3.923242|5.129705|2.410493|2.358699|4.342182|8.941658|17.736424|8.941037|5.649025|5.007463|5.679410|4.929724|5.720739|5.722673|0.056281|0.060768|0.061705|0.086033|0.083465|0.095749|0.098821|0.146867|0.136091|0.096106|0.073815|0.114356|0.063456|0.061815|0.069477|0.057884|0.500000|
|1.932845|3.783915|2.490177|2.761243|3.491265|5.184031|4.076798|0.096407|3.735280|3.421537|3.430635|5.397974|5.381970|3.466400|5.647790|3.269467|2.813798|2.562315|2.621986|2.970858|3.370920|5.114945|2.434028|2.356529|4.118233|5.616638|8.929863|17.722755|8.932930|5.691189|4.952346|5.677332|7.161133|6.050497|0.048965|0.052696|0.054772|0.072619|0.067979|0.070368|0.074988|0.107777|0.094678|0.073442|0.063859|0.101345|0.066553|0.061079|0.071248|0.058213|0.215675|0.500000|
|1.913035|3.690690|2.377480|2.555806|3.035374|4.267763|3.519145|0.090768|3.082640|2.699435|2.716081|4.295938|4.242803|2.998483|4.805102|3.140385|2.826557|2.742617|2.929484|3.273708|3.403548|5.866651|2.856002|2.845686|4.762362|4.908834|5.634611|8.857894|17.791167|8.936507|5.618397|9.813657|14.210784|8.844293|0.048769|0.051232|0.055501|0.071713|0.063173|0.063766|0.072090|0.097592|0.079117|0.071899|0.068859|0.098104|0.079858|0.068979|0.090723|0.069929|0.123956|0.213425|0.500000|
|2.651374|5.501946|3.532844|4.191854|4.679345|6.777667|6.910814|0.226330|4.884631|3.732671|3.785589|5.565278|5.412304|4.555419|6.361609|5.517028|5.792620|5.513782|5.083299|4.876903|5.040232|7.076479|3.426494|3.824780|7.465561|8.904763|5.657901|4.957279|5.629003|8.932931|17.779882|9.795620|8.829472|14.146147|0.067597|0.067335|0.076106|0.106243|0.085559|0.098948|0.134923|0.152309|0.105020|0.145214|0.135426|0.119860|0.085728|0.083742|0.120488|0.089854|0.124409|0.107605|0.124269|0.500000|
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