Version2.1
2021-01-09T03:45:14Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
07-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc(c(c1)[C@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)S(=O)(=O)N5CCCCCC5)[N+](=O)[O-] C14478035
RHF
6-31G(d)
(6D,7F)
c1ccc(c(c1)[C@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)S(=O)(=O)N5CCCCCC5)[N+](=O)[O-]
C01[X(C24H27N3O4S1)]
171
C1
538
[O-][N+](=O)c1ccccc1[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)S(=O)(=O)N1CCCCCC1
[O-][N+](=O)c1ccccc1[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)S(=O)(=O)N1CCCCCC1
[O-][N+](=O)c1ccccc1[C@@H]2Nc3ccc(cc3[C@H]4C=CC[C@@H]24)[S](=O)(=O)N5CCCCCC5
InChIKey=YNHQZLFRQWIPIO-XLNZFTOWSA-N
InChI=1S/C24H27N3O4S/c28-27(29)23-11-4-3-8-20(23)24-19-10-7-9-18(19)21-16-17(12-13-22(21)25-24)32(30,31)26-14-5-1-2-6-15-26/h3-4,7-9,11-13,16,18-19,24-25H,1-2,5-6,10,14-15H2/t18-,19+,24+/m0/s1
InChI=1/C24H27N3O4S/c28-27(29)23-11-4-3-8-20(23)24-19-10-7-9-18(19)21-16-17(12-13-22(21)25-24)32(30,31)26-14-5-1-2-6-15-26/h3-4,7-9,11-13,16,18-19,24-25H,1-2,5-6,10,14-15H2/t18-,19+,24+/m0/s1
c1ccc(c(c1)[C@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)S(=O)(=O)N5CCCCCC5)[N+](=O)[O-]
C01[X(C24H27N3O4S1)]
171
C01
538
[O-][N+](=O)c1ccccc1[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)S(=O)(=O)N1CCCCCC1
[O][N]([O])[C]1[CH][CH][CH][CH][C]1[C@@H]1N[C]2[CH][CH][C]([CH][C]2[C@@H]2[C@H]1CC=C2)[S@]([O])(=O)N1CCCCCC1
[O]N([O])[C]1[CH][CH][CH][CH][C]1[C@@H]2N[C]3[CH][CH][C]([CH][C]3[C@H]4C=CC[C@@H]24)[S]([O])(=O)N5CCCCCC5
InChIKey=YNHQZLFRQWIPIO-XLNZFTOWSA-N
InChI=1S/C24H27N3O4S/c28-27(29)23-11-4-3-8-20(23)24-19-10-7-9-18(19)21-16-17(12-13-22(21)25-24)32(30,31)26-14-5-1-2-6-15-26/h3-4,7-9,11-13,16,18-19,24-25H,1-2,5-6,10,14-15H2/t18-,19+,24+/m0/s1
InChI=1/C24H27N3O4S/c28-27(29)23-11-4-3-8-20(23)24-19-10-7-9-18(19)21-16-17(12-13-22(21)25-24)32(30,31)26-14-5-1-2-6-15-26/h3-4,7-9,11-13,16,18-19,24-25H,1-2,5-6,10,14-15H2/t18-,19+,24+/m0/s1
3441.9657605243
-1784.6577631
1-A
20564.4479
120
418
538
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10.22514
-3.4929 -4.5854 7.7236
9.6374
|XX|YY|ZZ|XY|XZ|YZ|
-187.4140 -189.3297 -205.8119 3.9535 -2.7202 4.1334
|XX|YY|ZZ|XY|XZ|YZ|
6.7712 4.8555 -11.6267 3.9535 -2.7202 4.1334
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-71.3656 -5.5728 31.2860 -22.8475 -160.9026 183.3257 -10.4607 -17.4486 -5.8934 17.5210
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-22112.4798 -2363.8980 -1914.0186 643.7051 -312.9708 -90.1727 -10.3456 -6.2995 -36.9126 -4213.6468 -4441.7564 -676.2169 -9.7477 -36.7673 103.5220
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453.17223
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
7.4185 9.3799 15.5675 28.5423 31.7442 59.3491 66.3013 78.9406 86.5126 114.6879 125.4010 132.0386 149.3403 157.7120 175.4133 176.9016 208.9103 263.4043 276.2398 286.1610 296.8559 298.4141 318.9673 345.9573 348.1069 356.4914 404.9282 415.4965 420.4706 432.7333 435.3551 452.3538 454.6475 476.7691 494.9102 510.6117 532.8279 558.7798 573.4092 596.8176 610.6301 626.0624 637.3302 658.7628 672.9787 704.9692 728.6489 732.6413 753.7479 768.4323 799.5342 811.8373 818.9320 820.1654 831.0800 837.5694 857.2330 861.7267 894.6978 908.3876 924.3616 931.1657 945.6589 949.6841 959.2760 964.0077 986.7494 995.3295 1014.2078 1018.1975 1031.2275 1049.5965 1064.0313 1080.9353 1090.3011 1091.5976 1098.1181 1099.3679 1100.5240 1123.6509 1132.8761 1134.1593 1147.3230 1149.1080 1182.2842 1202.5673 1205.3914 1215.6847 1223.6056 1226.7965 1231.0845 1234.6251 1247.1879 1254.1970 1274.0461 1283.4032 1313.9257 1319.3438 1322.3124 1323.9876 1337.0968 1347.6595 1370.2720 1374.7928 1386.7809 1389.7184 1406.7142 1420.1425 1422.6394 1423.1556 1439.2186 1441.9134 1458.4981 1461.6279 1470.6084 1498.2027 1508.6694 1512.6541 1531.1431 1531.6139 1533.7656 1542.6014 1545.2475 1550.2175 1564.4807 1567.4327 1615.0442 1627.1964 1632.6505 1640.4979 1643.2465 1648.0566 1652.1961 1653.5991 1658.7981 1660.9163 1671.0954 1673.9266 1777.7290 1783.6138 1802.8779 1805.3413 1849.9241 1852.1077 3168.4683 3180.7403 3189.1024 3193.3911 3199.5139 3201.0714 3207.0068 3230.2042 3234.3206 3240.9779 3242.3311 3248.7649 3263.5038 3267.3306 3289.0924 3297.0145 3328.5380 3361.3956 3374.9524 3375.7954 3391.9841 3393.5759 3401.7407 3407.3611 3408.2571 3420.8598 3811.4952
7.8161 4.2411 4.1013 4.7325 5.4067 7.1073 6.0948 3.9942 5.6914 4.6840 2.8670 5.4414 4.2913 3.4737 5.6942 3.3052 5.0269 5.2953 5.8237 3.5619 3.8280 4.9386 2.3214 4.6049 4.6671 4.0477 5.0224 3.9064 5.3414 3.5646 2.3237 4.5120 3.1852 3.8770 3.5457 3.1444 2.9225 3.7882 3.1316 3.1092 3.8458 4.7805 4.7342 3.1135 6.2075 2.8651 4.7013 3.1616 3.5770 2.9793 3.7942 2.3303 2.6050 2.1370 2.6647 2.9136 3.0831 2.2631 2.7519 3.2593 2.7742 1.6148 1.7054 3.5022 3.5402 4.0376 2.0471 1.8603 1.9823 2.5838 1.9196 2.6054 1.4347 2.0544 1.4361 1.3394 1.8555 1.4283 2.1542 2.4936 1.9484 1.3774 1.8764 2.3543 2.8329 3.2256 2.5228 1.7144 2.8502 2.4222 1.9357 1.3276 2.4564 2.3745 2.1089 2.5843 1.8239 3.1896 1.6132 1.4238 1.5802 2.4981 1.3418 1.4944 1.4843 1.2782 2.2150 1.2726 1.6114 1.5679 1.1742 1.3934 1.4773 6.5321 1.5892 1.2699 1.4284 1.6465 1.4012 1.4168 1.4531 1.5410 1.4071 1.3258 2.3958 1.3692 2.1135 1.0903 1.0787 1.0964 1.0970 1.1004 1.0969 3.5672 1.9195 1.0997 2.8665 3.1675 5.6923 5.0347 5.8632 5.2984 6.3313 11.5690 1.0843 1.0680 1.0714 1.0705 1.0693 1.0730 1.0691 1.0913 1.0706 1.0993 1.0958 1.0980 1.0950 1.0862 1.0855 1.0995 1.0929 1.0911 1.0891 1.0870 1.0921 1.0937 1.1058 1.0947 1.0943 1.0958 1.0767
0.0003 0.0002 0.0006 0.0023 0.0032 0.0147 0.0158 0.0147 0.0251 0.0363 0.0266 0.0559 0.0564 0.0509 0.1032 0.0609 0.1293 0.2165 0.2618 0.1718 0.1988 0.2591 0.1392 0.3247 0.3332 0.3031 0.4852 0.3973 0.5564 0.3933 0.2595 0.5440 0.3879 0.5192 0.5117 0.4830 0.4889 0.6969 0.6067 0.6525 0.8449 1.1040 1.1330 0.7961 1.6564 0.8389 1.4706 0.9999 1.1974 1.0365 1.4290 0.9049 1.0293 0.8470 1.0844 1.2043 1.3349 0.9901 1.2979 1.5846 1.3966 0.8250 0.8986 1.8610 1.9194 2.2107 1.1744 1.0858 1.2013 1.5782 1.2027 1.6911 0.9570 1.4143 1.0059 0.9404 1.3183 1.0171 1.5372 1.8550 1.4733 1.0439 1.4553 1.8316 2.3331 2.7484 2.1597 1.4928 2.5143 2.1478 1.7285 1.1923 2.2512 2.2007 2.0168 2.5079 1.8552 3.2711 1.6619 1.4705 1.6645 2.6731 1.4844 1.6641 1.6818 1.4544 2.5825 1.5121 1.9215 1.8710 1.4331 1.7069 1.8515 8.2220 2.0250 1.6795 1.9156 2.2197 1.9355 1.9582 2.0140 2.1605 1.9796 1.8772 3.4549 1.9819 3.2481 1.7009 1.6941 1.7385 1.7453 1.7609 1.7642 5.7469 3.1119 1.7874 4.7164 5.2293 10.5991 9.4368 11.2283 10.1745 12.7660 23.3817 6.4134 6.3659 6.4199 6.4319 6.4496 6.4778 6.4782 6.7088 6.5984 6.8030 6.7873 6.8279 6.8715 6.8321 6.9191 7.0417 7.1342 7.2636 7.3090 7.2983 7.4033 7.4212 7.5390 7.4885 7.4892 7.5551 9.2154
0.8470 0.4503 0.7365 0.2336 0.7278 0.5357 1.3121 0.1530 0.2407 1.4033 1.2924 0.9613 0.6201 0.0810 0.0215 3.0210 3.3198 0.3699 0.8829 0.6953 1.0089 3.3032 0.2512 3.4029 2.7337 0.6997 9.0910 0.6484 0.8677 0.4856 1.2623 4.9829 0.8373 0.2799 16.8096 20.4826 7.1250 11.0325 9.4982 39.1127 153.2686 44.5098 0.1496 37.5511 81.4211 22.6007 10.8739 39.6959 17.4816 196.7662 60.8080 12.2978 39.8916 9.0031 56.2069 11.3844 31.9181 31.4621 15.8551 7.3502 1.8342 28.1044 20.1873 19.0187 28.0644 23.4335 34.7880 4.9646 4.0557 1.3079 70.8579 40.1425 3.9060 11.1699 0.7266 1.1003 0.5019 4.3502 66.3390 11.7455 7.0776 0.1410 94.0733 0.3192 3.3361 46.6078 30.5579 66.0275 29.0678 28.1743 8.9588 2.1925 175.0997 58.0684 2.8477 38.9155 25.2495 27.1988 9.8367 8.1417 3.6290 28.7930 19.5610 2.6837 4.7464 4.7669 127.5627 12.1712 20.9506 2.5869 3.8697 34.1479 15.9112 198.8917 3.5681 3.6630 34.5014 4.1326 95.8702 21.3433 3.7451 6.4289 5.3308 25.2492 6.3358 24.6457 15.4512 1.1162 2.0205 5.3003 0.7720 0.9825 12.1883 118.1205 79.4522 4.5970 112.3907 138.0056 41.9973 32.4105 168.8029 44.0742 14.6252 417.2442 29.3376 29.1215 24.4798 17.2256 45.7421 29.2135 47.6956 89.6175 25.9404 60.6972 35.0549 47.5467 60.6273 23.2952 21.7006 32.9735 10.6675 14.8390 4.1990 6.7474 0.6444 18.4987 17.1571 6.8817 2.5438 1.8429 19.2893
1.8358 0.3233 0.3804 0.4498 1.2216 2.6692 3.2339 1.1210 1.4656 3.5330 0.2153 1.3864 1.9639 3.0131 1.8911 2.8436 1.2656 3.0119 2.1351 2.0855 2.2737 2.4934 0.3263 1.5022 2.5768 1.7323 1.1441 2.2488 2.2437 4.0797 0.5746 2.3883 1.9723 1.3370 2.9103 0.8924 1.0748 0.5102 1.0428 7.6220 9.1089 0.5336 2.0920 4.8209 4.1881 2.8080 14.9139 2.3103 0.9723 11.2007 2.7840 3.7920 1.7346 12.1690 0.6636 1.0738 0.8941 2.5152 19.9220 1.7969 1.2673 3.2394 5.9707 6.2134 4.0304 12.7406 2.0294 2.0654 1.7021 1.3825 6.2229 4.0831 0.5768 1.2731 1.7720 0.6234 3.1030 0.5906 19.5968 4.9603 8.5431 0.9030 6.3123 24.2358 1.7977 9.0912 4.4742 7.4635 8.5504 1.7700 2.3410 30.2095 11.9363 5.2059 4.6435 19.5619 22.0424 0.8784 2.3341 1.4069 7.2112 29.5348 6.5281 2.6352 6.9704 2.0684 34.7967 14.5172 6.2185 1.2036 9.6561 3.3317 12.8734 2.5827 1.0946 2.4024 9.2097 1.8545 7.3676 1.9117 1.2659 6.3969 3.3617 2.8989 2.6957 4.7549 1.2476 18.4840 14.8002 17.8417 1.3674 15.0496 3.9919 18.5119 5.4290 5.5633 4.5171 28.3650 19.4746 55.4343 94.3300 46.2948 34.0560 10.3673 77.3618 48.8900 40.8441 61.2398 122.5940 95.8660 94.0081 167.1926 150.5668 70.9694 79.0125 64.5362 39.7494 68.1627 13.2182 57.9795 43.2169 75.0410 67.7258 83.8153 29.0559 141.0909 145.7088 90.1594 90.8625 151.4216 75.3924
0.7474 0.7488 0.7497 0.7247 0.7496 0.6649 0.6094 0.6761 0.6458 0.7499 0.5540 0.6338 0.6851 0.7490 0.3036 0.4832 0.7493 0.6312 0.5601 0.6209 0.7031 0.3596 0.2340 0.1936 0.7310 0.6084 0.6469 0.1976 0.6768 0.7412 0.1454 0.1615 0.2201 0.6880 0.4128 0.4866 0.7431 0.7243 0.6173 0.1749 0.5649 0.5507 0.5310 0.1607 0.5942 0.7457 0.0939 0.6324 0.7499 0.1423 0.6909 0.5352 0.4541 0.1356 0.1135 0.5449 0.3338 0.6477 0.1871 0.4724 0.3641 0.7001 0.1387 0.1110 0.6139 0.0620 0.7496 0.6448 0.6928 0.7125 0.1573 0.0928 0.6097 0.7404 0.6810 0.5988 0.3026 0.5551 0.5023 0.6518 0.7446 0.1632 0.6281 0.1129 0.5358 0.2929 0.6653 0.4153 0.7413 0.4618 0.2107 0.5663 0.1027 0.2003 0.5448 0.2123 0.1991 0.5044 0.5091 0.2822 0.7222 0.2092 0.7470 0.5440 0.7171 0.5352 0.2792 0.7475 0.3165 0.7398 0.7008 0.1893 0.4704 0.7225 0.6949 0.7393 0.7499 0.4289 0.6370 0.6559 0.6442 0.3572 0.6888 0.7360 0.6711 0.4131 0.1119 0.7495 0.7473 0.7380 0.6057 0.7004 0.7190 0.1232 0.7495 0.7382 0.6205 0.0581 0.2639 0.5259 0.6107 0.5029 0.2011 0.4061 0.2527 0.4183 0.5658 0.3131 0.2479 0.1471 0.5079 0.2767 0.0460 0.4899 0.5567 0.6355 0.7487 0.1663 0.3544 0.3977 0.3090 0.3634 0.7256 0.6546 0.3789 0.4048 0.1411 0.1075 0.2097 0.1902 0.2062
0.8554 0.8564 0.8569 0.8404 0.8569 0.7987 0.7573 0.8068 0.7848 0.8571 0.7130 0.7759 0.8131 0.8565 0.4658 0.6516 0.8567 0.7739 0.7180 0.7661 0.8257 0.5290 0.3793 0.3244 0.8446 0.7565 0.7856 0.3300 0.8072 0.8513 0.2539 0.2780 0.3609 0.8152 0.5843 0.6546 0.8526 0.8401 0.7633 0.2977 0.7220 0.7103 0.6937 0.2769 0.7454 0.8543 0.1717 0.7748 0.8571 0.2491 0.8172 0.6972 0.6246 0.2388 0.2038 0.7054 0.5006 0.7862 0.3152 0.6417 0.5338 0.8236 0.2436 0.1998 0.7608 0.1168 0.8569 0.7840 0.8185 0.8321 0.2718 0.1698 0.7576 0.8508 0.8103 0.7491 0.4647 0.7139 0.6687 0.7892 0.8536 0.2806 0.7716 0.2028 0.6977 0.4531 0.7990 0.5869 0.8515 0.6318 0.3481 0.7231 0.1862 0.3337 0.7053 0.3503 0.3321 0.6705 0.6747 0.4402 0.8387 0.3461 0.8552 0.7047 0.8352 0.6972 0.4366 0.8555 0.4809 0.8504 0.8241 0.3183 0.6398 0.8389 0.8200 0.8501 0.8571 0.6003 0.7782 0.7922 0.7836 0.5264 0.8157 0.8480 0.8032 0.5847 0.2013 0.8568 0.8554 0.8493 0.7545 0.8238 0.8365 0.2194 0.8568 0.8494 0.7658 0.1099 0.4176 0.6893 0.7583 0.6693 0.3349 0.5776 0.4034 0.5899 0.7227 0.4769 0.3973 0.2565 0.6737 0.4335 0.0880 0.6577 0.7153 0.7771 0.8563 0.2851 0.5233 0.5690 0.4721 0.5331 0.8410 0.7912 0.5495 0.5763 0.2474 0.1942 0.3467 0.3195 0.3418
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
6 6 6 6 6 6 6 1 6 1 6 6 6 6 1 6 6 6 6 6 6 7 16 8 8 7 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 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 31.97207 15.99491 15.99491 14.00307 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 1.00783 1.00783 1.00783 1.00783
5220.6626 34263.2104 34832.3762
0.99999 -0.00328 0.00157 0.00319 0.99848 0.05496 -0.00175 -0.05496 0.99849
1
0.01659 0.00253 0.00249
0.34569 0.05267 0.05181
10.67 13.50 22.40 41.07 45.67 85.39 95.39 113.58 124.47 165.01 180.42 189.97 214.87 226.91 252.38 254.52 300.58 378.98 397.45 411.72 427.11 429.35 458.92 497.76 500.85 512.91 582.60 597.81 604.96 622.61 626.38 650.84 654.14 685.96 712.07 734.66 766.62 803.96 825.01 858.69 878.56 900.76 916.98 947.81 968.27 1014.29 1048.36 1054.11 1084.48 1105.60 1150.35 1168.05 1178.26 1180.04 1195.74 1205.08 1233.37 1239.83 1287.27 1306.97 1329.95 1339.74 1360.59 1366.38 1380.18 1386.99 1419.71 1432.06 1459.22 1464.96 1483.71 1510.14 1530.90 1555.22 1568.70 1570.57 1579.95 1581.75 1583.41 1616.68 1629.96 1631.80 1650.74 1653.31 1701.04 1730.23 1734.29 1749.10 1760.50 1765.09 1771.26 1776.35 1794.43 1804.51 1833.07 1846.53 1890.45 1898.24 1902.51 1904.92 1923.78 1938.98 1971.52 1978.02 1995.27 1999.49 2023.95 2043.27 2046.86 2047.60 2070.71 2074.59 2098.45 2102.96 2115.88 2155.58 2170.64 2176.37 2202.97 2203.65 2206.75 2219.46 2223.27 2230.42 2250.94 2255.19 2323.69 2341.17 2349.02 2360.31 2364.27 2371.19 2377.14 2379.16 2386.64 2389.69 2404.33 2408.41 2557.76 2566.22 2593.94 2597.48 2661.63 2664.77 4558.72 4576.38 4588.41 4594.58 4603.39 4605.63 4614.17 4647.54 4653.47 4663.04 4664.99 4674.25 4695.45 4700.96 4732.27 4743.67 4789.02 4836.30 4855.80 4857.02 4880.31 4882.60 4894.35 4902.43 4903.72 4921.85 5483.89
0.523219
0.548910
0.549854
0.462050
-1784.134544
-1784.108854
-1784.107909
-1784.195713
2.944961D-04
MUNgauss
RevisionA2.0
retrievium
09-Jan-2021
DUDE c1ccc(c(c1)[C@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)S(=O)(=O)N5CCCCCC5)[N+](=O)[O-] C14478035
RHF
6-31G(d)
(6D,10F)
C1
453.172228
|X|Y|Z|
131.753838 42.130498 37.819049
59.432430
27
|36.858105|
|13.735533|36.858105|
|7.983221|13.820554|36.858105|
|6.967974|7.987879|13.742673|36.858105|
|7.853194|6.757777|7.806964|13.716778|36.858105|
|13.790540|7.930252|6.901188|8.070242|13.665230|36.858105|
|5.002893|4.386148|4.932129|7.374571|12.481064|7.559763|36.858105|
|4.169028|3.935991|4.685420|7.097355|8.873728|5.593404|17.626576|0.500000|
|4.370958|3.755055|3.985769|5.225597|7.493054|6.183219|12.373814|0.248753|36.858105|
|4.823485|3.890642|3.884256|4.794118|7.004188|6.990205|8.853688|0.175321|17.602978|0.500000|
|3.945333|3.625974|3.969518|5.034783|6.075699|4.999667|7.491491|0.199238|12.314279|0.241077|36.858105|
|3.068099|2.907200|3.228378|4.013980|4.514970|3.726299|5.873180|0.180694|7.958400|0.161047|12.616873|36.858105|
|2.864107|2.659712|2.901249|3.596430|4.190376|3.528610|5.891732|0.178071|7.955620|0.161168|8.123233|14.460000|36.858105|
|3.271579|2.897908|3.067206|3.830099|4.879087|4.244421|7.508717|0.191110|12.282509|0.242968|7.798817|8.107951|12.548438|36.858105|
|3.046884|2.670847|2.749507|3.293838|4.112914|3.839281|5.578345|0.139262|8.842341|0.227079|6.563140|6.580326|8.964242|17.486152|0.500000|
|3.041068|2.698661|2.847375|3.526463|4.431708|3.901209|6.722416|0.174641|7.366699|0.172201|5.030893|5.259931|7.414543|12.561262|0.250480|36.858105|
|2.500400|2.257163|2.363236|2.819837|3.353655|3.053346|4.528930|0.123595|4.920175|0.123024|3.871245|4.265863|5.940386|7.566084|0.193701|13.730395|36.858105|
|2.290036|2.083065|2.170820|2.545281|2.958661|2.734673|3.786241|0.103973|3.811495|0.098515|3.092316|3.319344|4.236437|5.012179|0.130681|7.885307|13.770802|36.858105|
|2.429947|2.206829|2.298641|2.699054|3.141367|2.905878|3.953529|0.107448|3.685104|0.096259|2.941705|3.040719|3.694277|4.418069|0.111623|6.814814|7.939366|13.694400|36.858105|
|2.914576|2.611163|2.732852|3.293418|3.968473|3.604235|5.168439|0.135937|4.433002|0.114939|3.358272|3.339324|3.974674|4.991375|0.119894|7.883592|6.912505|7.970985|13.863249|36.858105|
|3.396649|2.985728|3.154219|3.970225|5.128852|4.459175|7.820044|0.192313|6.566359|0.161304|4.446733|4.315175|5.282200|7.513264|0.163341|13.668752|7.962857|6.860899|7.903228|13.621375|36.858105|
|4.455182|3.807406|4.051167|5.398029|7.902806|6.406157|13.089165|0.253033|7.773558|0.193246|4.996043|4.388180|4.849888|6.609173|0.144646|7.890339|5.192459|4.573969|5.188417|7.902000|13.716812|53.358707|
|1.894097|1.746655|1.809062|2.064913|2.325746|2.188898|2.818320|0.078298|2.888678|0.076168|2.492558|2.706596|3.323828|3.631187|0.099895|4.715593|6.958866|10.777469|6.943358|4.738800|4.192361|4.371108|388.023441|
|1.773851|1.654940|1.721155|1.950171|2.155982|2.022986|2.556182|0.071926|2.526708|0.066529|2.211532|2.384410|2.837115|3.028088|0.081385|3.842760|5.007203|7.374722|6.413046|4.405991|3.689411|3.980048|94.628042|73.516695|
|1.809093|1.679528|1.747285|1.991897|2.224754|2.081648|2.696735|0.075909|2.856381|0.074538|2.546180|2.856619|3.554530|3.679831|0.103283|4.439621|6.537598|7.390321|4.959105|3.846638|3.702413|3.988759|94.586356|13.574331|73.516695|
|1.822046|1.663364|1.691897|1.899659|2.149353|2.084045|2.532943|0.068491|2.636371|0.072014|2.272195|2.390862|2.851584|3.205935|0.092065|3.966583|5.299826|6.941486|5.440231|4.046247|3.622189|3.937547|83.178858|13.775213|13.796134|53.358707|
|1.761090|1.607886|1.623083|1.802171|2.026650|1.990732|2.330912|0.062607|2.365843|0.065457|2.039157|2.100493|2.438084|2.750617|0.078013|3.364682|4.114856|5.343648|5.002560|3.823627|3.282774|3.678370|50.190931|11.745271|8.898787|17.736189|36.858105|
|1.546520|1.425340|1.436236|1.575069|1.743893|1.719503|1.966911|0.053223|2.001799|0.055477|1.769482|1.827140|2.082691|2.285813|0.065127|2.676262|3.173394|3.840084|3.618773|2.939974|2.602773|3.023773|36.106207|9.139989|7.358325|10.427260|12.476078|36.858105|
|1.472500|1.356101|1.360452|1.483918|1.641400|1.629118|1.840868|0.049671|1.912388|0.053385|1.711764|1.768214|2.004170|2.184475|0.063514|2.476952|2.915876|3.321918|3.028840|2.553196|2.352080|2.773407|30.377810|7.115608|6.864970|8.626911|7.340248|12.408939|36.858105|
|1.460967|1.350342|1.363140|1.493880|1.649933|1.622501|1.868566|0.050823|1.971043|0.054524|1.784546|1.875160|2.143992|2.295888|0.067325|2.569120|3.098068|3.435134|2.976777|2.505224|2.362942|2.768947|33.050420|7.323120|8.223047|8.933048|5.897910|7.389592|12.386226|36.858105|
|1.598967|1.466853|1.480542|1.634833|1.826918|1.795369|2.099104|0.056755|2.268199|0.062864|2.039966|2.154046|2.504484|2.712907|0.081543|3.019248|3.742145|3.983059|3.273211|2.763204|2.676956|3.095884|37.536136|7.408759|9.990854|10.348212|5.655243|5.605235|7.297277|12.399001|36.858105|
|1.816878|1.647830|1.662201|1.855952|2.111067|2.074072|2.472498|0.066065|2.671930|0.074254|2.322398|2.431042|2.889045|3.269948|0.098525|3.824241|4.964491|5.472401|4.294383|3.504473|3.356142|3.747157|50.577772|8.888607|11.778775|17.742964|7.643616|5.967017|6.342656|7.364534|12.447116|36.858105|
|4.543918|5.170803|7.914365|13.024173|7.654204|5.112139|6.293343|0.206695|4.579743|0.110416|4.664863|4.124655|3.674644|3.653559|0.085824|3.420386|2.794684|2.538577|2.678855|3.208934|3.782345|6.494012|14.763449|3.526270|3.588779|2.546308|1.764720|1.549220|1.453997|1.473505|1.604488|1.808134|53.358707|
|3.925132|4.636725|6.909640|8.383736|5.538734|4.158580|4.753858|0.152696|3.883974|0.095160|4.265797|3.878246|3.346509|3.195770|0.076932|2.935763|2.472434|2.248968|2.331597|2.703087|3.121732|5.073108|13.417530|3.212153|3.306396|2.323597|1.608425|1.428614|1.350740|1.375399|1.493550|1.661062|21.740489|73.516695|
|3.916672|4.198595|5.669162|8.360877|6.608876|4.543838|6.432872|0.231293|4.451859|0.105492|4.264021|4.018654|3.785715|3.771545|0.086929|3.728170|3.048453|2.810780|3.024187|3.678770|4.265635|7.192397|16.111043|3.889978|3.874598|2.730185|1.892643|1.650045|1.531761|1.550081|1.681673|1.907062|21.705398|15.998637|73.516695|
|17.723806|8.910896|5.666108|5.001806|5.617564|8.951000|4.098678|0.096154|3.788716|0.119628|3.424147|2.723125|2.577265|2.956608|0.078610|2.774548|2.330292|2.153740|2.278919|2.687647|3.062194|5.233692|12.842620|3.006086|3.061767|2.402010|1.718988|1.517689|1.452288|1.433289|1.565147|1.772283|4.923301|5.731043|5.727371|0.500000|
|8.883975|17.736301|8.946132|5.667253|4.893350|5.639078|3.516692|0.089737|3.121109|0.090137|3.068739|2.530452|2.324927|2.500434|0.065011|2.345607|2.005139|1.868918|1.974349|2.294577|2.565098|4.288960|11.331892|2.699032|2.729761|2.079941|1.485743|1.329093|1.268845|1.260901|1.361803|1.516796|5.718154|7.065491|6.240918|0.213981|0.500000|
|5.653748|8.895055|17.766708|8.948580|5.608832|4.970991|4.044798|0.111997|3.370084|0.090098|3.464198|2.939762|2.634075|2.705705|0.067788|2.529867|2.145385|1.988275|2.098059|2.449988|2.766368|4.641768|11.965371|2.870007|2.903069|2.136771|1.508787|1.346156|1.276291|1.280813|1.382852|1.538547|10.094799|13.449205|9.485916|0.124087|0.213967|0.500000|
|8.960490|5.652524|4.969591|5.709378|8.952503|17.754305|7.101616|0.142034|6.536964|0.233569|4.851773|3.665694|3.601982|4.593163|0.119066|4.266889|3.314118|2.950196|3.123433|3.880763|4.861020|9.253762|16.630494|3.791112|3.926375|3.077063|2.159068|1.847615|1.754240|1.740384|1.941491|2.271248|5.631076|6.145740|6.883877|0.216818|0.124224|0.107879|0.500000|
|4.363163|4.201591|4.830690|6.280926|6.932950|5.367827|7.272387|0.202997|8.626210|0.189369|17.550052|8.758389|5.978714|5.675418|0.134453|4.202100|3.313144|2.758303|2.696204|3.108379|3.987297|6.400803|16.014761|3.629112|4.048999|2.799285|1.875076|1.640212|1.580061|1.635221|1.841285|2.077578|7.867382|9.605164|8.673520|0.101714|0.097138|0.116503|0.133796|0.500000|
|3.759672|3.414966|3.577443|4.229543|4.982487|4.554546|5.561988|0.142894|8.706738|0.222104|17.510008|8.854741|6.411453|6.384957|0.172830|4.290716|3.473038|2.808499|2.647984|2.956488|3.774497|5.636237|16.549412|3.655776|4.261038|2.952532|1.950160|1.707871|1.673164|1.748266|2.007343|2.261139|5.211627|6.434002|6.184741|0.093669|0.082080|0.087581|0.126582|0.304254|0.500000|
|2.754387|2.684972|3.009197|3.628100|3.838031|3.214573|4.613145|0.145055|5.570291|0.123337|8.362204|17.723715|8.951002|5.621686|0.136489|4.150094|3.581255|2.901059|2.670314|2.877416|3.541091|4.897471|17.456155|3.906685|4.661757|2.954339|1.917806|1.693215|1.645539|1.752249|1.992673|2.202974|5.273310|6.819437|6.642913|0.068363|0.065998|0.078223|0.086461|0.202359|0.193220|0.500000|
|2.482872|2.334553|2.541163|3.077384|3.467220|2.977070|4.633570|0.142504|5.571461|0.123505|5.627437|8.936120|17.724269|8.343201|0.193239|6.586339|6.189137|4.449004|3.721050|3.798330|4.720023|5.612394|25.736987|5.449356|7.203397|4.085363|2.515644|2.160045|2.079774|2.261859|2.648382|3.017749|4.385557|5.303973|6.032072|0.062818|0.057525|0.065227|0.084413|0.126879|0.133629|0.206145|0.500000|
|2.304051|2.096396|2.190442|2.577749|3.008210|2.763801|3.930360|0.108640|4.507058|0.113529|3.783993|4.346944|6.184557|7.041283|0.200062|8.932473|17.732616|8.967023|5.655866|4.973912|5.656880|5.709356|47.441515|8.259143|13.524036|7.083939|3.872942|3.099484|2.949716|3.263106|4.098651|5.267951|3.496155|4.127918|4.891278|0.060039|0.052157|0.055696|0.082804|0.088760|0.096765|0.102993|0.193609|0.500000|
|2.211186|2.029001|2.104613|2.423550|2.751891|2.579592|3.308389|0.090655|3.067369|0.081241|2.531400|2.608946|3.077278|3.537862|0.091294|4.924866|5.647109|8.891129|17.751006|8.959490|5.631560|5.717486|46.989598|12.903580|8.099861|7.367606|5.481077|3.950791|3.155350|3.014809|3.177518|4.057709|3.292411|3.783795|4.847253|0.058115|0.050993|0.053915|0.076299|0.065504|0.064073|0.064979|0.086899|0.124365|0.500000|
|2.982641|2.688228|2.802964|3.330798|3.930939|3.618804|4.756918|0.124908|3.897462|0.103119|3.037998|2.957547|3.368893|4.074373|0.099519|5.624894|4.971778|5.658330|8.962052|17.707560|8.893140|9.862318|27.821663|6.841223|5.729719|4.735500|3.456391|2.733429|2.362474|2.278650|2.455240|3.029081|4.392583|4.797441|6.637697|0.076509|0.065833|0.069936|0.106480|0.080391|0.074820|0.072080|0.089032|0.107868|0.216080|0.500000|
|4.463556|3.925307|4.229172|5.572569|7.452348|6.065686|9.287349|0.214546|5.706510|0.146313|4.161449|3.730399|4.004307|4.964359|0.113799|5.875345|4.351132|4.105780|4.912596|7.571300|9.533671|25.971635|21.219288|5.000190|4.783437|3.666059|2.578049|2.138988|1.942982|1.920347|2.108167|2.520594|6.799871|6.780553|10.297820|0.106388|0.090443|0.099483|0.167633|0.114196|0.097736|0.088397|0.098116|0.099398|0.115752|0.227719|0.500000|
|1.851109|1.672067|1.670700|1.848157|2.098454|2.094254|2.395288|0.063255|2.440797|0.068739|2.078692|2.102143|2.422409|2.798139|0.080247|3.402283|4.011274|4.974172|4.842050|3.890775|3.369552|3.820234|39.905141|8.979419|7.553136|12.492800|17.522334|8.817966|6.506007|5.084914|5.162844|7.230573|2.428839|2.880976|3.378959|0.050566|0.042911|0.042897|0.063903|0.053047|0.055542|0.052964|0.068153|0.103518|0.142636|0.098658|0.074126|0.500000|
|1.788940|1.641378|1.666298|1.855918|2.077527|2.023341|2.390982|0.064688|2.367601|0.064884|2.033908|2.096122|2.427638|2.726350|0.075477|3.402547|4.100284|5.619338|5.749012|4.214125|3.439275|3.830011|50.270394|14.020052|8.432895|12.459063|17.663873|8.917263|5.446572|4.611231|4.410787|5.641965|2.490157|2.950073|3.526813|0.048251|0.042071|0.043098|0.060492|0.052369|0.053460|0.053222|0.069552|0.103604|0.194142|0.107559|0.075799|0.302702|0.500000|
|1.511559|1.393804|1.397879|1.522511|1.679621|1.668132|1.869887|0.050415|1.883908|0.052523|1.666048|1.702203|1.917377|2.109725|0.059822|2.453634|2.820825|3.370735|3.327004|2.777031|2.441202|2.885118|29.286584|7.653791|6.041928|7.639676|8.967921|17.504889|8.842165|5.448540|4.360491|4.654545|2.030804|2.445896|2.820962|0.041400|0.036242|0.036437|0.049748|0.043216|0.044718|0.043898|0.054698|0.075512|0.102560|0.073449|0.057302|0.219151|0.214849|0.500000|
|1.480539|1.375843|1.396090|1.532574|1.682270|1.642541|1.899501|0.052006|1.921018|0.052665|1.714797|1.789892|2.039519|2.197167|0.061943|2.567397|3.059053|3.725607|3.497986|2.821892|2.492909|2.897656|36.761104|10.159087|7.602440|9.245494|8.929924|17.542906|8.873727|6.894361|5.072955|5.122332|2.072985|2.505413|2.897158|0.040166|0.035667|0.036527|0.048572|0.044315|0.045775|0.046399|0.059409|0.083521|0.107576|0.073048|0.057241|0.174429|0.221995|0.303053|0.500000|
|1.519341|1.389548|1.383823|1.504898|1.674535|1.679911|1.868977|0.049913|1.955224|0.055244|1.740782|1.777369|2.006271|2.218005|0.065219|2.495655|2.891244|3.225268|2.966379|2.551505|2.374385|2.820738|27.722420|6.306537|6.280110|7.879311|6.706609|8.776670|17.485851|8.757446|6.918378|6.431053|1.988225|2.408969|2.720126|0.041872|0.036134|0.035931|0.050651|0.044545|0.047564|0.045734|0.057159|0.080937|0.084537|0.065711|0.054671|0.191977|0.137869|0.209732|0.173260|0.500000|
|1.363591|1.262761|1.265861|1.371650|1.504476|1.495368|1.669310|0.045198|1.724709|0.048140|1.559771|1.608789|1.802827|1.943321|0.056210|2.174768|2.509866|2.823668|2.628309|2.256790|2.084741|2.496185|25.092081|6.124114|5.795300|6.436760|5.463931|8.954212|17.536607|8.887968|5.473171|4.680699|1.833482|2.235450|2.517528|0.037444|0.032981|0.033135|0.044469|0.040271|0.042442|0.041897|0.051920|0.070485|0.076631|0.058838|0.048950|0.138337|0.124329|0.222011|0.213655|0.304911|0.500000|
|1.366730|1.267673|1.277102|1.390587|1.526453|1.506172|1.711612|0.046604|1.811728|0.050263|1.661649|1.743494|1.969119|2.085518|0.061366|2.282039|2.688638|2.899096|2.550740|2.200542|2.102684|2.505657|26.457448|5.997080|6.806978|6.531766|4.458628|5.511067|8.845850|17.534919|8.926117|5.493358|1.866885|2.290241|2.550292|0.037363|0.033026|0.033443|0.044728|0.042444|0.045541|0.045602|0.057596|0.079205|0.071462|0.056130|0.048382|0.112305|0.102126|0.124819|0.147104|0.200798|0.228446|0.500000|
|1.433231|1.333164|1.355177|1.489475|1.635286|1.592270|1.859028|0.051094|1.942954|0.053131|1.767469|1.877702|2.153591|2.271510|0.065633|2.561558|3.121530|3.528203|3.043662|2.524634|2.359723|2.751089|36.028578|8.340168|9.110832|8.885246|5.729620|7.172074|8.887257|17.551443|8.859321|6.302363|2.018492|2.463596|2.790418|0.038850|0.034558|0.035491|0.047091|0.045135|0.047740|0.048985|0.063881|0.091301|0.086682|0.063766|0.053258|0.129105|0.131775|0.145231|0.220085|0.174047|0.204417|0.304988|0.500000|
|1.577802|1.442835|1.446147|1.586350|1.773908|1.762098|2.016401|0.054100|2.203628|0.061880|1.994633|2.082525|2.388706|2.597959|0.079429|2.811103|3.359240|3.444716|2.905934|2.534265|2.498730|2.946077|29.699213|6.048794|7.864721|7.666362|4.631960|4.647425|6.252165|8.805441|17.503145|8.965385|2.103027|2.565829|2.852979|0.043180|0.037325|0.037492|0.053148|0.049982|0.055224|0.053585|0.069237|0.102168|0.077803|0.063132|0.055611|0.126143|0.103069|0.107023|0.114858|0.185574|0.138884|0.225821|0.175413|0.500000|
|1.572115|1.451384|1.475229|1.634179|1.816306|1.766389|2.098964|0.057389|2.282632|0.062455|2.083378|2.242743|2.623928|2.766302|0.082982|3.033271|3.805973|3.938568|3.161702|2.680971|2.636168|3.048307|37.706406|7.367035|11.467984|8.784311|4.680988|4.580521|5.455371|8.887990|17.573312|8.879939|2.202123|2.690348|3.015877|0.042513|0.037400|0.038397|0.052652|0.052076|0.056886|0.058047|0.078670|0.120684|0.084313|0.065821|0.057503|0.116771|0.108189|0.101793|0.123416|0.139527|0.123896|0.207191|0.226928|0.303361|0.500000|
|1.940002|1.752799|1.774156|1.998935|2.295524|2.240629|2.739583|0.073046|3.046637|0.084229|2.631872|2.784422|3.389999|3.885251|0.120591|4.503509|6.100526|6.058631|4.455670|3.717942|3.724834|4.101441|49.838281|8.315469|12.988828|12.385803|5.721211|4.516019|4.677846|5.472040|8.860994|17.620927|2.647408|3.171940|3.636032|0.052275|0.044552|0.045423|0.068416|0.064278|0.071250|0.069266|0.098787|0.193695|0.110984|0.087127|0.075041|0.155323|0.130461|0.103461|0.113296|0.132594|0.103200|0.124019|0.138401|0.206864|0.225466|0.500000|
|1.860814|1.672606|1.668808|1.850698|2.117619|2.117655|2.446283|0.064330|2.638919|0.074949|2.271034|2.319885|2.710233|3.140163|0.095373|3.638662|4.441639|4.832024|4.082537|3.446606|3.293791|3.745598|39.203190|7.546393|8.730997|12.629366|7.572273|5.892382|6.380555|6.308561|8.822632|17.569834|2.422289|2.899098|3.317147|0.050884|0.042850|0.042743|0.065159|0.056660|0.061873|0.058185|0.076712|0.125324|0.107989|0.084166|0.070159|0.239819|0.152315|0.135128|0.131637|0.205675|0.131112|0.138637|0.143643|0.226483|0.175565|0.304957|0.500000|
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