Version2.1
2021-01-13T08:56:46Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
04-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc2c(c1)c(c[nH]2)[C@H]3[C@@H]4CC=C[C@@H]4c5cc(ccc5N3)S(=O)(=O)N6CCCCCC6 C14544753
RHF
6-31G(d)
(6D,7F)
c1ccc2c(c1)c(c[nH]2)[C@H]3[C@@H]4CC=C[C@@H]4c5cc(ccc5N3)S(=O)(=O)N6CCCCCC6
C01[X(C26H29N3O2S1)]
177
C1
542
O=S(=O)(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](N2)c1c[nH]c2c1cccc2)N1CCCCCC1
O=S(=O)(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](N2)c1c[nH]c2c1cccc2)N1CCCCCC1
O=[S](=O)(N1CCCCCC1)c2ccc3N[C@H]([C@@H]4CC=C[C@@H]4c3c2)c5c[nH]c6ccccc56
InChIKey=WNLLXUBQVMVREA-JDRJUVJTSA-N
InChI=1S/C26H29N3O2S/c30-32(31,29-14-5-1-2-6-15-29)18-12-13-25-22(16-18)19-9-7-10-21(19)26(28-25)23-17-27-24-11-4-3-8-20(23)24/h3-4,7-9,11-13,16-17,19,21,26-28H,1-2,5-6,10,14-15H2/t19-,21+,26+/m0/s1
InChI=1/C26H29N3O2S/c30-32(31,29-14-5-1-2-6-15-29)18-12-13-25-22(16-18)19-9-7-10-21(19)26(28-25)23-17-27-24-11-4-3-8-20(23)24/h3-4,7-9,11-13,16-17,19,21,26-28H,1-2,5-6,10,14-15H2/t19-,21+,26+/m0/s1
c1ccc2c(c1)c(c[nH]2)[C@H]3[C@@H]4CC=C[C@@H]4c5cc(ccc5N3)S(=O)(=O)N6CCCCCC6
C01[X(C26H29N3O2S1)]
177
C01
542
O=S(=O)(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](N2)c1c[nH]c2c1cccc2)N1CCCCCC1
O=[S@@]([O])([C]1[CH][CH][C]2[C]([CH]1)[C@H]1C=CC[C@H]1[C@@H](N2)[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)N1CCCCCC1
[O][S](=O)([C]1[CH][CH][C]2N[C@H]([C@@H]3CC=C[C@@H]3[C]2[CH]1)C4=CN[C]5[CH][CH][CH][CH][C]45)N6CCCCCC6
InChIKey=WNLLXUBQVMVREA-JDRJUVJTSA-N
InChI=1S/C26H29N3O2S/c30-32(31,29-14-5-1-2-6-15-29)18-12-13-25-22(16-18)19-9-7-10-21(19)26(28-25)23-17-27-24-11-4-3-8-20(23)24/h3-4,7-9,11-13,16-17,19,21,26-28H,1-2,5-6,10,14-15H2/t19-,21+,26+/m0/s1
InChI=1/C26H29N3O2S/c30-32(31,29-14-5-1-2-6-15-29)18-12-13-25-22(16-18)19-9-7-10-21(19)26(28-25)23-17-27-24-11-4-3-8-20(23)24/h3-4,7-9,11-13,16-17,19,21,26-28H,1-2,5-6,10,14-15H2/t19-,21+,26+/m0/s1
3345.4848937598
-1711.9624858
1-A
22103.9241
119
423
542
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11.17835
4.6766 -3.4541 -5.7843
8.2012
|XX|YY|ZZ|XY|XZ|YZ|
-184.2348 -187.3531 -200.1677 -0.7257 12.3925 4.1646
|XX|YY|ZZ|XY|XZ|YZ|
6.3504 3.2321 -9.5825 -0.7257 12.3925 4.1646
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
87.5516 -30.6340 -34.8646 18.0621 -108.0088 -133.9498 53.5707 -10.0192 -10.2636 60.0326
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-24689.5440 -2330.9686 -1507.6160 -388.5495 67.3512 -21.6147 44.0932 -33.5775 71.6908 -4656.7476 -4636.1410 -609.2216 323.1644 -100.6249 -84.1552
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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|
11.4650 15.4493 20.7277 29.1703 38.1278 59.9582 69.0758 85.5216 114.3360 124.3081 131.1677 152.1357 171.3815 178.0867 199.8053 216.5562 240.5566 274.3098 282.2537 292.7729 318.1820 321.3734 335.1828 354.8217 358.6013 385.0328 410.3555 423.9107 436.3386 440.9426 460.2166 466.5990 479.2105 493.4177 502.5354 512.6304 534.0333 572.3474 591.8606 596.4979 608.1737 621.1183 636.7596 660.2486 670.1020 692.3614 705.1866 734.2960 737.7316 761.8348 791.0129 811.7444 818.8532 821.8717 830.1434 831.8578 841.3010 847.0337 855.5219 894.1186 925.4537 929.3594 944.4271 947.5028 951.9686 959.9210 963.1408 965.8013 987.0184 992.8552 1015.9915 1031.2524 1048.4084 1063.1704 1063.7666 1080.8018 1089.8034 1090.0841 1100.4629 1101.0965 1103.2187 1113.0265 1117.8298 1133.8263 1147.1705 1150.8223 1194.7565 1199.2712 1204.4844 1216.3009 1219.7536 1231.4871 1232.6075 1239.9010 1244.8999 1248.8225 1254.0232 1281.8148 1317.6272 1322.6059 1323.8578 1343.0686 1346.0840 1356.4059 1370.2626 1376.4781 1387.2876 1389.3069 1389.4797 1405.2097 1420.1667 1421.9218 1428.4205 1436.6147 1439.6827 1453.2391 1459.9066 1461.9195 1470.6131 1498.5870 1507.8645 1514.7354 1529.1063 1531.6631 1534.2048 1541.7418 1545.4499 1550.7487 1562.4505 1568.8968 1595.6313 1623.8718 1626.9223 1632.5192 1640.7665 1643.4345 1649.2124 1651.9956 1652.4129 1661.0509 1662.8444 1671.0169 1737.1633 1777.2433 1780.6287 1801.3483 1821.7007 1848.3771 3164.0176 3171.2488 3181.1308 3188.8193 3191.5952 3194.1931 3198.7058 3206.7055 3229.6042 3232.0630 3240.3442 3247.7934 3254.8359 3262.5785 3264.6775 3301.5099 3328.9741 3354.0301 3358.3871 3362.2890 3369.1700 3374.2653 3386.5046 3390.9445 3396.2324 3407.4064 3445.5862 3826.0085 3921.3944
4.3417 4.2653 4.9867 4.2885 5.1455 5.1571 4.4533 3.8884 4.3512 2.8242 5.2859 3.4526 2.7732 6.9804 4.4642 4.7446 3.6570 5.9602 3.9854 3.1010 2.8963 4.2585 4.0628 3.1140 3.6959 1.9062 3.6758 3.5403 2.6989 2.9759 2.9622 2.9710 3.3031 3.6181 3.4794 3.2962 2.9348 2.9240 3.8210 3.4210 3.6949 6.5945 3.1160 3.0883 6.6508 2.9335 2.9469 3.4488 3.0781 2.9327 3.3824 3.4939 1.7307 2.4990 3.6652 2.6024 1.3423 4.8902 3.9412 2.8543 2.7536 1.5968 2.8529 1.6792 4.3240 2.0399 1.5722 2.1331 2.0573 2.3349 2.4915 1.9251 2.7272 1.3896 1.3796 2.0472 1.3898 1.3333 2.1414 2.0926 1.3072 2.1744 2.6877 1.9359 1.8888 2.7641 1.6422 2.9969 2.5509 1.7143 2.4026 1.8792 1.3161 1.6777 1.9492 1.7889 2.2769 2.7829 3.7066 1.4425 1.3515 2.1671 2.3297 1.8183 1.3357 1.6243 1.5025 2.1720 1.3781 1.9637 1.2820 1.7497 1.5932 1.8916 1.1630 1.4238 8.9830 1.8035 1.6387 1.2701 1.4183 1.7185 1.4729 1.4213 1.4569 1.6443 1.4062 1.3232 2.4847 1.3661 2.2690 2.3818 1.0902 1.0795 1.0977 1.1011 1.1019 1.4632 1.2533 1.0983 2.7259 2.7523 5.4052 5.3675 5.2087 5.2225 5.5407 6.2851 1.0841 1.0837 1.0676 1.0712 1.0721 1.0737 1.0712 1.0695 1.0913 1.0715 1.0992 1.0982 1.0871 1.0957 1.0917 1.0980 1.0926 1.0866 1.0910 1.0902 1.0867 1.0954 1.0980 1.0929 1.1046 1.0941 1.0982 1.0769 1.0813
0.0003 0.0006 0.0013 0.0022 0.0044 0.0109 0.0125 0.0168 0.0335 0.0257 0.0536 0.0471 0.0480 0.1304 0.1050 0.1311 0.1247 0.2642 0.1871 0.1566 0.1728 0.2591 0.2689 0.2310 0.2800 0.1665 0.3647 0.3748 0.3027 0.3409 0.3697 0.3811 0.4469 0.5190 0.5177 0.5104 0.4931 0.5643 0.7886 0.7172 0.8052 1.4989 0.7444 0.7932 1.7596 0.8285 0.8634 1.0956 0.9870 1.0028 1.2469 1.3564 0.6837 0.9945 1.4882 1.0610 0.5598 2.0672 1.6996 1.3444 1.3895 0.8126 1.4993 0.8882 2.3088 1.1075 0.8593 1.1723 1.1809 1.3561 1.5153 1.2062 1.7661 0.9254 0.9198 1.4090 0.9725 0.9335 1.5279 1.4948 0.9374 1.5871 1.9787 1.4663 1.4645 2.1568 1.3811 2.5395 2.1804 1.4942 2.1061 1.6791 1.1781 1.5196 1.7798 1.6438 2.1096 2.6940 3.7915 1.4867 1.3955 2.3032 2.4871 1.9711 1.4776 1.8133 1.7037 2.4701 1.5676 2.2846 1.5234 2.0843 1.9153 2.3001 1.4203 1.7716 11.2803 2.2710 2.0881 1.6806 1.9000 2.3231 2.0291 1.9646 2.0205 2.3028 1.9788 1.8748 3.5739 1.9811 3.4037 3.7004 1.7002 1.6950 1.7411 1.7521 1.7658 2.3527 2.0162 1.7854 4.4408 4.5280 9.6104 9.9888 9.7302 9.9844 10.8334 12.6516 6.3945 6.4214 6.3654 6.4177 6.4340 6.4545 6.4574 6.4796 6.7065 6.5948 6.7998 6.8250 6.7856 6.8717 6.8556 7.0512 7.1342 7.2021 7.2498 7.2615 7.2682 7.3485 7.4195 7.4044 7.5064 7.4847 7.6820 9.2882 9.7967
0.4506 0.3712 0.4335 0.1414 0.5986 0.1397 0.7159 0.2224 1.0814 1.0848 1.2218 0.1658 1.4633 0.3394 1.3457 2.8332 14.0249 2.6428 0.9707 0.7537 0.1326 0.9290 16.7864 16.5206 2.7713 41.8516 8.9705 3.5356 17.3137 11.8457 0.5740 7.0838 11.5568 18.5787 4.3962 19.4627 12.4406 10.4663 6.8111 23.6674 164.6726 58.1811 4.2912 37.2507 78.3094 4.9720 13.0223 19.3628 33.1427 105.0246 171.2040 18.3072 24.9692 6.7224 14.4028 36.7200 69.3000 4.9927 7.0024 14.3998 2.4791 25.8914 1.7029 31.9359 2.0446 12.7948 4.3203 10.1365 32.6972 7.5073 1.6626 69.1018 44.7268 1.7427 3.3274 11.4360 0.8796 0.8609 38.4599 28.9724 0.1385 1.5874 12.6587 9.5829 96.2384 8.8972 71.8324 24.7329 43.5803 74.4442 32.6991 5.7498 15.6062 25.8546 120.7418 72.6740 42.8447 42.9011 27.2340 27.1687 6.7875 61.3135 17.5730 5.4835 18.3189 4.5912 4.5237 4.9890 9.6552 116.1463 11.3576 15.9992 12.4317 9.8691 19.5921 4.6704 199.0130 20.4361 3.0219 3.5063 31.1993 3.2335 69.7619 5.2049 3.6711 3.2387 5.8849 24.1608 18.0226 25.1941 49.8252 36.6669 1.0943 2.2644 6.2413 2.5763 1.0489 106.7938 16.8395 4.7271 4.1444 177.2222 37.9455 12.8652 32.8295 122.4798 6.1547 2.7539 37.2076 23.0585 29.8228 23.5999 10.6938 46.2118 37.7364 47.1460 87.7086 31.3947 59.6704 41.2236 36.2821 71.3631 29.0603 28.5648 10.0843 1.6704 16.8617 6.9460 9.8032 45.8461 31.0727 1.5583 20.0598 2.9228 1.7701 18.9964 106.9628
0.0786 0.9246 3.4214 0.6273 4.0017 6.1290 2.1522 0.8722 3.5256 0.1488 0.8513 1.8306 2.3288 1.5593 4.4410 0.3644 0.8415 3.0105 1.7526 0.8225 1.4372 2.3472 1.3584 0.9249 2.6036 1.5796 1.3898 4.4557 1.2284 3.3297 1.6648 0.3251 0.8603 2.6985 1.1099 0.9528 1.3508 0.8259 6.6621 5.9265 8.8724 4.2415 0.3152 4.9394 1.6817 2.4531 3.5441 6.7589 4.8684 5.4465 15.6318 5.7626 14.6867 4.1153 7.8742 0.2451 1.4617 2.1202 2.5174 26.6702 1.3663 2.8791 8.1764 2.6218 3.6772 3.0824 2.0722 9.6913 1.9766 3.3765 0.3902 6.5603 4.0746 0.4378 0.3044 1.2679 1.4175 1.1112 15.1198 8.2899 0.5194 17.5914 5.2064 8.0225 7.5298 4.9306 0.5103 4.6643 6.5023 9.7543 2.5906 4.5979 25.2676 5.0317 9.2586 18.0826 2.7305 26.6414 1.1233 11.4575 1.0836 45.8330 5.6048 8.8353 6.8177 13.0696 5.8762 23.1114 7.9265 25.8632 16.8958 16.2989 15.6691 11.3021 5.8419 11.8321 2.9093 11.4301 3.9272 2.4568 9.1416 1.2039 12.8624 0.8686 0.8763 8.2649 3.6277 2.8280 1.3467 4.1815 58.9225 10.7943 18.7529 14.7665 18.1805 1.7607 18.0656 6.4180 11.5798 5.4815 1.1599 10.2856 91.9423 10.4653 76.0356 114.3319 22.9555 40.6496 73.8750 39.2257 48.7407 37.6371 39.6590 130.6503 111.5742 97.3967 151.1025 170.7123 70.6670 65.5038 53.3737 39.3430 124.6298 58.5712 42.8705 34.9182 76.3223 133.1947 83.9297 58.1524 290.9428 21.4891 148.3618 91.7542 67.1705 84.6568 128.9770
0.7491 0.7490 0.7476 0.7292 0.7488 0.7489 0.5809 0.3536 0.7498 0.5302 0.6149 0.7173 0.3168 0.5016 0.6813 0.7027 0.7334 0.3822 0.6981 0.5973 0.5547 0.7028 0.3566 0.4495 0.6751 0.6041 0.6429 0.7234 0.3629 0.1182 0.3493 0.7044 0.7414 0.4132 0.5919 0.3016 0.6874 0.6748 0.6758 0.1576 0.4405 0.6937 0.6471 0.1767 0.5321 0.1640 0.6472 0.0506 0.3122 0.2065 0.3554 0.1848 0.1461 0.6012 0.0930 0.7145 0.7486 0.7487 0.6136 0.1359 0.3810 0.6835 0.0977 0.4511 0.1549 0.7289 0.2015 0.1041 0.7449 0.6364 0.7335 0.1362 0.1728 0.6071 0.6001 0.7455 0.6046 0.7338 0.3857 0.6537 0.7429 0.2018 0.1303 0.7451 0.6091 0.6192 0.6141 0.6185 0.1998 0.4241 0.6877 0.2347 0.5400 0.5867 0.1653 0.4897 0.2543 0.1980 0.7452 0.6723 0.4771 0.2106 0.1250 0.1451 0.7478 0.5912 0.5521 0.1967 0.1709 0.3415 0.7123 0.1492 0.1882 0.7175 0.7390 0.4944 0.7306 0.2791 0.3706 0.7392 0.7500 0.7479 0.6038 0.7483 0.6150 0.2166 0.6973 0.7350 0.7410 0.3786 0.5374 0.5296 0.7494 0.7476 0.7403 0.5438 0.6780 0.2558 0.4345 0.7428 0.7308 0.2577 0.2497 0.7177 0.3522 0.5386 0.7022 0.2056 0.2757 0.1904 0.4290 0.5777 0.4491 0.2577 0.1413 0.4992 0.3421 0.0316 0.4846 0.6707 0.1633 0.7473 0.4665 0.3778 0.3005 0.7059 0.3598 0.6666 0.6346 0.6155 0.1240 0.6034 0.1202 0.2054 0.3144 0.2003 0.2406
0.8566 0.8565 0.8556 0.8434 0.8563 0.8564 0.7349 0.5224 0.8570 0.6930 0.7615 0.8354 0.4812 0.6681 0.8105 0.8254 0.8462 0.5530 0.8222 0.7479 0.7136 0.8255 0.5257 0.6202 0.8061 0.7532 0.7827 0.8395 0.5325 0.2114 0.5178 0.8265 0.8515 0.5848 0.7437 0.4635 0.8147 0.8058 0.8066 0.2723 0.6116 0.8192 0.7857 0.3003 0.6946 0.2818 0.7858 0.0964 0.4759 0.3423 0.5244 0.3120 0.2550 0.7510 0.1701 0.8335 0.8562 0.8563 0.7606 0.2392 0.5518 0.8120 0.1779 0.6217 0.2683 0.8432 0.3355 0.1886 0.8538 0.7778 0.8463 0.2397 0.2947 0.7555 0.7501 0.8542 0.7536 0.8464 0.5567 0.7906 0.8525 0.3359 0.2306 0.8540 0.7571 0.7648 0.7609 0.7643 0.3330 0.5956 0.8150 0.3802 0.7013 0.7395 0.2837 0.6574 0.4055 0.3306 0.8540 0.8041 0.6460 0.3479 0.2222 0.2535 0.8557 0.7431 0.7115 0.3287 0.2920 0.5091 0.8320 0.2597 0.3168 0.8355 0.8499 0.6617 0.8443 0.4364 0.5408 0.8501 0.8571 0.8558 0.7530 0.8560 0.7616 0.3561 0.8216 0.8473 0.8512 0.5493 0.6991 0.6925 0.8568 0.8555 0.8508 0.7045 0.8081 0.4074 0.6057 0.8524 0.8445 0.4098 0.3996 0.8356 0.5209 0.7001 0.8251 0.3411 0.4322 0.3199 0.6005 0.7323 0.6199 0.4098 0.2477 0.6659 0.5098 0.0612 0.6528 0.8029 0.2807 0.8554 0.6362 0.5484 0.4621 0.8276 0.5292 0.7999 0.7765 0.7620 0.2207 0.7527 0.2147 0.3408 0.4784 0.3337 0.3879
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 6 6 6 6 6 6 7 1 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 1 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 12.00000 14.00307 1.00783 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 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 1.00783
4609.7299 36866.2544 38001.6948
0.99997 0.00387 0.00679 -0.00383 0.99997 -0.00699 -0.00681 0.00696 0.99995
1
0.01879 0.00235 0.00228
0.39151 0.04895 0.04749
16.50 22.23 29.82 41.97 54.86 86.27 99.38 123.05 164.50 178.85 188.72 218.89 246.58 256.23 287.48 311.58 346.11 394.67 406.10 421.23 457.79 462.38 482.25 510.51 515.95 553.98 590.41 609.91 627.79 634.42 662.15 671.33 689.48 709.92 723.04 737.56 768.35 823.48 851.56 858.23 875.03 893.65 916.16 949.95 964.13 996.15 1014.61 1056.49 1061.43 1096.11 1138.09 1167.92 1178.15 1182.49 1194.39 1196.86 1210.44 1218.69 1230.91 1286.44 1331.52 1337.14 1358.82 1363.25 1369.67 1381.11 1385.74 1389.57 1420.10 1428.50 1461.79 1483.74 1508.43 1529.67 1530.52 1555.03 1567.98 1568.39 1583.32 1584.23 1587.29 1601.40 1608.31 1631.32 1650.52 1655.78 1718.99 1725.48 1732.98 1749.99 1754.95 1771.84 1773.45 1783.94 1791.13 1796.78 1804.26 1844.25 1895.77 1902.93 1904.74 1932.38 1936.71 1951.57 1971.50 1980.45 1996.00 1998.90 1999.15 2021.78 2043.30 2045.83 2055.18 2066.97 2071.38 2090.89 2100.48 2103.38 2115.88 2156.13 2169.48 2179.37 2200.04 2203.72 2207.38 2218.22 2223.56 2231.18 2248.02 2257.29 2295.76 2336.39 2340.78 2348.83 2360.70 2364.54 2372.85 2376.85 2377.45 2389.88 2392.46 2404.22 2499.39 2557.06 2561.93 2591.74 2621.02 2659.40 4552.32 4562.72 4576.94 4588.00 4591.99 4595.73 4602.22 4613.73 4646.68 4650.22 4662.13 4672.85 4682.98 4694.12 4697.14 4750.14 4789.65 4825.70 4831.97 4837.58 4847.48 4854.82 4872.42 4878.81 4886.42 4902.50 4957.43 5504.77 5642.01
0.550846
0.575994
0.576938
0.492096
-1711.411639
-1711.386492
-1711.385548
-1711.470390
2.845615D-04
MUNgauss
RevisionA2.0
retrievium
13-Jan-2021
DUDE c1ccc2c(c1)c(c[nH]2)[C@H]3[C@@H]4CC=C[C@@H]4c5cc(ccc5N3)S(=O)(=O)N6CCCCCC6 C14544753
RHF
6-31G(d)
(6D,10F)
C1
447.198049
|X|Y|Z|
138.583768 42.095547 33.562108
58.067427
30
|36.858105|
|13.565941|36.858105|
|7.869729|13.862420|36.858105|
|6.936063|8.046894|13.662468|36.858105|
|7.961243|6.856415|7.781641|13.601740|36.858105|
|13.861630|7.879631|6.749010|7.897430|13.599804|36.858105|
|5.004360|4.541091|5.250731|8.323084|13.158974|7.260341|36.858105|
|4.175512|4.186991|5.294042|8.539288|8.511073|5.255171|14.086602|36.858105|
|4.650698|5.162502|7.599315|13.911006|8.527678|5.364958|8.521701|13.907226|53.358707|
|3.940104|4.547092|6.660172|9.034059|5.964256|4.275186|5.980939|9.051696|26.126225|0.500000|
|4.054231|3.529987|3.781001|5.070621|7.191421|5.695177|12.641552|7.458183|7.015754|0.115087|36.858105|
|4.403717|3.620460|3.677689|4.689690|6.945342|6.434227|8.992273|5.624298|5.988849|0.100016|17.483708|0.500000|
|3.414936|3.035841|3.226344|4.102953|5.240503|4.462901|7.474950|5.764280|5.803148|0.100039|12.379505|0.247393|36.858105|
|3.126013|2.893820|3.174081|4.062232|4.813651|3.928949|6.982567|6.306956|6.142073|0.107966|8.934752|0.175349|17.580760|0.500000|
|3.714669|3.221331|3.304073|4.031469|5.161500|4.797552|6.071778|4.732826|5.323759|0.092528|7.462103|0.196261|12.328338|0.241158|36.858105|
|3.324434|2.819668|2.784985|3.241802|4.087849|4.156887|4.529245|3.606622|4.202713|0.074810|5.851382|0.178688|7.964399|0.160806|12.613879|36.858105|
|2.898168|2.502549|2.503243|2.922914|3.620000|3.584715|4.201125|3.420358|3.899275|0.070135|5.871826|0.177138|7.956698|0.160737|8.121960|14.455723|36.858105|
|2.816660|2.501806|2.591882|3.124298|3.822731|3.515016|4.877597|4.058024|4.370408|0.078421|7.493288|0.190868|12.276976|0.241959|7.804517|8.109648|12.545471|36.858105|
|2.495682|2.265679|2.364299|2.807585|3.293409|3.016694|4.102122|3.642145|4.000088|0.073356|5.572086|0.139034|8.826674|0.225328|6.570060|6.583114|8.964757|17.480655|0.500000|
|2.601747|2.330354|2.419318|2.895669|3.481523|3.202113|4.433808|3.796119|4.095497|0.074334|6.714801|0.175660|7.364966|0.171994|5.030313|5.257995|7.411062|12.553790|0.250428|36.858105|
|2.223224|2.008122|2.062824|2.395831|2.793582|2.643722|3.357544|2.986574|3.366813|0.062464|4.530396|0.124486|4.917498|0.122598|3.873037|4.272126|5.954331|7.559121|0.192899|13.745442|36.858105|
|2.041106|1.862681|1.914311|2.197345|2.512158|2.384417|2.962175|2.700317|3.097869|0.058172|3.786810|0.104654|3.809960|0.098363|3.091792|3.318909|4.235677|5.007319|0.130445|7.882054|13.753434|36.858105|
|2.119121|1.946062|2.016095|2.327760|2.646923|2.478747|3.145827|2.898169|3.309171|0.062175|3.953684|0.108069|3.686378|0.096410|2.940179|3.035884|3.687007|4.416006|0.111684|6.811870|7.937571|13.699495|36.858105|
|2.436151|2.232549|2.342710|2.775286|3.205745|2.917241|3.974431|3.618053|3.990670|0.073817|5.166503|0.136605|4.437836|0.115497|3.355332|3.330151|3.961699|4.990461|0.120140|7.878152|6.911909|7.969833|13.857597|36.858105|
|2.767156|2.498874|2.634698|3.215579|3.868314|3.439056|5.135484|4.419882|4.628185|0.083344|7.811032|0.193212|6.578049|0.162398|4.442502|4.301780|5.261261|7.512304|0.163799|13.641931|7.959652|6.856057|7.898829|13.617779|36.858105|
|3.284453|2.976937|3.225438|4.158840|5.170858|4.243506|7.893164|6.432194|6.133012|0.106097|13.060585|0.252411|7.833533|0.196870|5.000580|4.380704|4.843093|6.639054|0.145639|7.913874|5.203165|4.577534|5.188359|7.897005|13.770954|53.358707|
|1.735037|1.596908|1.628477|1.827300|2.045595|1.974779|2.328526|2.162988|2.559552|0.048781|2.819632|0.078756|2.887496|0.075990|2.493092|2.708996|3.327487|3.628996|0.099668|4.716280|6.956852|10.785484|6.947332|4.739814|4.191740|4.374383|388.023441|
|1.666398|1.537398|1.560990|1.735265|1.929437|1.877479|2.160817|2.014670|2.416719|0.046248|2.557527|0.072297|2.525638|0.066466|2.209739|2.380936|2.831705|3.023364|0.081197|3.840087|5.000192|7.375866|6.424260|4.409814|3.688912|3.982307|94.606256|73.516695|
|1.709053|1.563582|1.580925|1.762784|1.981654|1.939110|2.227911|2.049848|2.443653|0.046486|2.697707|0.076376|2.851677|0.074167|2.545210|2.860429|3.559994|3.670660|0.102594|4.434424|6.521224|7.385675|4.960901|3.846454|3.699420|3.990820|94.578519|13.577031|73.516695|
|1.586048|1.482204|1.527296|1.710247|1.878305|1.788474|2.144709|2.047229|2.432297|0.046917|2.530017|0.068721|2.634875|0.071816|2.274677|2.397260|2.861869|3.209897|0.092183|3.968201|5.304411|6.930517|5.420754|4.035764|3.616962|3.934260|83.048286|13.770843|13.799527|53.358707|
|1.509968|1.425410|1.477455|1.648884|1.786508|1.689755|2.033370|1.975254|2.363418|0.045990|2.343119|0.063118|2.381084|0.065851|2.051867|2.113846|2.456208|2.773597|0.078771|3.395056|4.153116|5.392978|5.042976|3.853446|3.309219|3.704062|50.249685|11.710825|8.888850|17.736908|36.858105|
|1.348179|1.279398|1.321166|1.456759|1.562825|1.489711|1.748873|1.708454|2.078300|0.040737|1.974468|0.053523|2.011579|0.055768|1.777531|1.834016|2.091154|2.298355|0.065591|2.690369|3.184911|3.848058|3.631203|2.954979|2.616871|3.040770|35.821929|9.020855|7.285370|10.434580|12.474294|36.858105|
|1.279043|1.216761|1.256276|1.380742|1.475729|1.408050|1.645765|1.613004|1.970317|0.038732|1.848239|0.049945|1.922335|0.053657|1.720925|1.776831|2.014553|2.197709|0.064009|2.490172|2.925617|3.326130|3.036585|2.564715|2.364454|2.789526|30.127939|7.036691|6.780585|8.625598|7.334100|12.409092|36.858105|
|1.293784|1.222713|1.254455|1.377006|1.482739|1.426281|1.647525|1.596285|1.949297|0.038123|1.866958|0.050888|1.970199|0.054443|1.785387|1.876153|2.144984|2.295786|0.067363|2.566943|3.088327|3.419317|2.969143|2.502901|2.361532|2.770436|32.617415|7.229023|8.057173|8.928732|5.893339|7.391570|12.387633|36.858105|
|1.400197|1.317249|1.353369|1.496779|1.624074|1.556895|1.822839|1.756071|2.122408|0.041287|2.097295|0.056887|2.266889|0.062650|2.042986|2.161102|2.514304|2.715786|0.081605|3.019480|3.737422|3.972036|3.266773|2.760236|2.675337|3.096813|37.250876|7.366095|9.851709|10.362749|5.658292|5.611838|7.299322|12.397848|36.858105|
|1.551829|1.455626|1.504638|1.685383|1.842821|1.747335|2.108929|2.027173|2.408209|0.046585|2.476194|0.066439|2.678772|0.074174|2.333758|2.449715|2.916981|3.290651|0.099184|3.844673|4.997552|5.489977|4.296492|3.507736|3.364157|3.756263|50.590370|8.884243|11.769457|17.736022|7.656429|5.980150|6.354454|7.365176|12.452302|36.858105|
|17.718619|8.878641|5.631129|4.984976|5.651479|8.966846|4.032012|3.410733|5.015010|0.089605|3.508944|0.108321|3.043653|0.076887|3.359676|3.152320|2.752965|2.605022|0.064429|2.418184|2.105272|1.941535|2.000554|2.260413|2.532789|3.958881|11.892086|2.870047|2.950413|2.070964|1.444968|1.297612|1.232657|1.252142|1.351027|1.486301|0.500000|
|8.875774|17.715614|8.980409|5.689029|4.943479|5.633731|3.615832|3.421740|5.631279|0.106501|2.946695|0.084134|2.601755|0.069362|2.769536|2.481855|2.219626|2.201513|0.056032|2.064193|1.809272|1.691355|1.761658|1.992329|2.194935|3.474803|10.457185|2.529809|2.566883|1.864720|1.321452|1.195103|1.139324|1.144968|1.227444|1.346154|0.215452|0.500000|
|5.600694|8.904579|17.708200|8.825817|5.564416|4.886609|4.287225|4.611897|9.131792|0.188032|3.220829|0.085950|2.827472|0.078905|2.868874|2.442947|2.223374|2.316968|0.059668|2.180506|1.884568|1.764004|1.859275|2.139874|2.368472|3.879060|10.787044|2.592628|2.613369|1.955570|1.399286|1.258872|1.200071|1.193699|1.282139|1.418861|0.123752|0.215044|0.500000|
|8.950503|5.615932|4.887002|5.611283|8.826638|17.711904|6.433009|4.552025|5.903554|0.098973|6.001877|0.213365|4.733713|0.110141|5.205767|4.846834|4.133928|3.863147|0.089832|3.501030|2.885498|2.573173|2.643400|3.087878|3.679601|5.969376|15.071107|3.572908|3.731564|2.568922|1.763601|1.549508|1.462199|1.491929|1.634821|1.836820|0.216094|0.124039|0.106389|0.500000|
|3.382433|3.408615|4.177313|5.883227|5.787579|4.086746|8.694880|17.795344|12.208348|0.212686|6.461374|0.134255|5.498975|0.182253|4.293606|3.342993|3.276514|4.046433|0.104176|3.878761|3.070226|2.795770|3.017974|3.775749|4.558377|8.790164|15.881468|3.674986|3.723602|2.929419|2.093771|1.801301|1.701571|1.670112|1.840748|2.143152|0.079565|0.080341|0.106633|0.102954|0.500000|
|4.624240|3.900508|3.952323|4.872616|6.569781|6.226236|6.946445|5.157980|6.053606|0.102568|7.237418|0.198915|8.644863|0.190289|17.576309|8.742017|5.970518|5.675792|0.134582|4.198498|3.313626|2.756702|2.692649|3.101908|3.978345|6.389010|16.015356|3.625565|4.049248|2.800451|1.884493|1.646167|1.587122|1.635383|1.843274|2.085584|0.113120|0.090866|0.092523|0.183336|0.122139|0.500000|
|3.272249|2.946534|3.059016|3.642783|4.327345|3.986304|4.958228|4.263176|4.942371|0.088425|5.550078|0.141409|8.716548|0.221925|17.502764|8.865608|6.426162|6.407407|0.173656|4.298699|3.478214|2.811283|2.650858|2.960191|3.780602|5.656738|16.564076|3.655686|4.258878|2.959460|1.965123|1.718563|1.685151|1.751754|2.012731|2.274959|0.082893|0.071632|0.075558|0.115312|0.111301|0.304158|0.500000|
|3.297643|2.768230|2.663767|2.998784|3.706930|3.972543|3.850236|3.135730|3.801605|0.068421|4.596132|0.143537|5.571661|0.123188|8.353963|17.715642|8.953081|5.622435|0.136570|4.148442|3.587453|2.901062|2.665190|2.867863|3.528818|4.883634|17.479157|3.900835|4.673670|2.963976|1.928997|1.698668|1.652985|1.753738|2.001126|2.221281|0.089466|0.068638|0.065104|0.130211|0.080269|0.201728|0.193169|0.500000|
|2.604176|2.256966|2.233746|2.551158|3.090583|3.129776|3.476768|2.907699|3.392075|0.061870|4.620084|0.142122|5.570926|0.123210|5.626443|8.934360|17.719024|8.337270|0.193192|6.580236|6.209977|4.447435|3.709381|3.780611|4.696262|5.598264|25.784127|5.433641|7.232569|4.107439|2.534294|2.167066|2.089490|2.263108|2.664092|3.055882|0.070049|0.056386|0.055619|0.100449|0.078032|0.126704|0.133877|0.206268|0.500000|
|2.098558|1.896138|1.933843|2.217789|2.566459|2.464856|3.011118|2.693322|3.092756|0.057716|3.931786|0.109337|4.501881|0.112857|3.787492|4.363155|6.223528|7.032849|0.198368|8.939734|17.732074|8.961585|5.655261|4.973549|5.655039|5.720161|47.421799|8.242427|13.463239|7.105562|3.905502|3.107678|2.956946|3.249503|4.094388|5.320089|0.055694|0.047774|0.049251|0.074914|0.076465|0.088844|0.096891|0.103461|0.195876|0.500000|
|1.952923|1.808991|1.869913|2.127804|2.376961|2.243506|2.756032|2.584786|3.019264|0.057393|3.308873|0.091114|3.068494|0.081378|2.530069|2.604730|3.071429|3.536437|0.091342|4.923245|5.645901|8.894211|17.750302|8.957179|5.629564|5.715298|47.019526|12.952834|8.107835|7.330398|5.504352|3.955444|3.156940|3.005159|3.169530|4.051597|0.051522|0.045880|0.048297|0.065929|0.074731|0.065419|0.064133|0.064848|0.086633|0.124349|0.500000|
|2.453364|2.276274|2.407445|2.845078|3.222403|2.905477|3.936567|3.684887|4.121200|0.076791|4.754034|0.125273|3.902291|0.103769|3.034522|2.947845|3.356865|4.073814|0.099748|5.621268|4.971242|5.658080|8.960546|17.704554|8.891908|9.838271|27.828342|6.849978|5.730907|4.721959|3.477909|2.747146|2.372986|2.277612|2.452736|3.028920|0.062935|0.056490|0.061400|0.083805|0.107000|0.080185|0.074898|0.071784|0.088589|0.107858|0.216060|0.500000|
|3.368581|3.088507|3.370894|4.338570|5.257365|4.290153|7.515540|6.460300|6.397689|0.111077|9.246334|0.210840|5.735484|0.149400|4.150681|3.699292|3.969083|4.960239|0.114321|5.856698|4.340210|4.093796|4.895584|7.538585|9.502410|25.998988|21.176680|4.987430|4.771702|3.659974|2.594952|2.150631|1.954267|1.920840|2.108230|2.525636|0.082412|0.073497|0.082866|0.120208|0.176299|0.113562|0.097933|0.087539|0.097090|0.099192|0.115401|0.226854|0.500000|
|1.533014|1.456304|1.522772|1.708830|1.839700|1.718576|2.115929|2.084275|2.479368|0.048440|2.424699|0.064173|2.475342|0.069697|2.105717|2.129628|2.458780|2.846991|0.081818|3.468283|4.090657|5.073669|4.934955|3.962508|3.431614|3.879755|40.221146|9.009549|7.581618|12.470555|17.516657|8.816014|6.495333|5.076064|5.156386|7.233096|0.040493|0.037420|0.040175|0.049438|0.062240|0.053639|0.056341|0.053592|0.069154|0.105296|0.144485|0.100154|0.075295|0.500000|
|1.552691|1.462794|1.513429|1.688582|1.833846|1.738659|2.081946|2.013774|2.411927|0.046836|2.398630|0.065109|2.377302|0.065153|2.041556|2.103684|2.438101|2.740656|0.075954|3.422551|4.126070|5.660418|5.786648|4.237044|3.457349|3.846390|50.453316|14.049486|8.446267|12.462290|17.664545|8.924377|5.446623|4.611858|4.414752|5.645943|0.041296|0.037649|0.039747|0.050478|0.058998|0.052511|0.053735|0.053390|0.069835|0.104189|0.194869|0.108004|0.076071|0.302574|0.500000|
|1.306473|1.247426|1.292590|1.421724|1.513034|1.437112|1.688877|1.665590|2.036635|0.040140|1.882514|0.050815|1.898815|0.052994|1.677771|1.712030|1.929089|2.127338|0.060437|2.474035|2.838951|3.387997|3.350281|2.801753|2.463063|2.910981|29.165019|7.582529|6.002328|7.643035|8.969223|17.504907|8.843410|5.449869|4.363534|4.663193|0.034877|0.032431|0.034360|0.041263|0.048959|0.043475|0.045112|0.044112|0.054965|0.075890|0.103032|0.074106|0.057835|0.219292|0.214959|0.500000|
|1.323993|1.251910|1.284553|1.409436|1.516464|1.458654|1.682094|1.630430|1.993910|0.039003|1.898863|0.052085|1.921547|0.052708|1.714821|1.787847|2.036643|2.197010|0.062018|2.566048|3.051218|3.710185|3.490661|2.821566|2.492996|2.900329|36.255909|9.941237|7.488117|9.254100|8.930954|17.542375|8.876595|6.899541|5.080879|5.129860|0.035578|0.032560|0.033952|0.042330|0.047316|0.044290|0.045853|0.046329|0.059256|0.083241|0.107225|0.073088|0.057258|0.174437|0.222366|0.303048|0.500000|
|1.289761|1.232207|1.279501|1.410555|1.500962|1.421240|1.683666|1.664575|2.028153|0.039993|1.883751|0.050369|1.974442|0.055783|1.758143|1.794605|2.027197|2.243625|0.066138|2.521926|2.916192|3.243803|2.984725|2.572862|2.397681|2.848953|27.620824|6.264545|6.234906|7.876588|6.700194|8.775770|17.486942|8.757319|6.916253|6.446528|0.034386|0.032009|0.034027|0.040798|0.049178|0.044932|0.048136|0.046151|0.057732|0.081582|0.084796|0.066216|0.055233|0.191538|0.137792|0.209692|0.173280|0.500000|
|1.194741|1.140495|1.175713|1.283968|1.364522|1.306272|1.508735|1.483583|1.828153|0.036080|1.675599|0.045415|1.733012|0.048390|1.567141|1.614831|1.809652|1.953213|0.056592|2.184293|2.515125|2.824708|2.633939|2.266375|2.094733|2.510149|24.885759|6.053684|5.722311|6.436579|5.461708|8.954720|17.535751|8.888332|5.472522|4.686477|0.032067|0.029786|0.031307|0.037580|0.043347|0.040431|0.042720|0.042034|0.052068|0.070550|0.076671|0.059106|0.049230|0.138216|0.124370|0.222098|0.213719|0.304904|0.500000|
|1.216312|1.153056|1.181503|1.289902|1.381898|1.332805|1.524518|1.482027|1.823054|0.035776|1.710465|0.046652|1.811261|0.050202|1.662605|1.744325|1.969749|2.085518|0.061404|2.280312|2.680477|2.886992|2.545117|2.199139|2.101934|2.507713|26.163342|5.927875|6.681771|6.530022|4.456095|5.510656|8.845977|17.534359|8.922459|5.495496|0.032773|0.030100|0.031326|0.038630|0.042987|0.042455|0.045636|0.045637|0.057610|0.078866|0.071266|0.056123|0.048413|0.112164|0.102132|0.124821|0.147109|0.200906|0.228332|0.500000|
|1.296383|1.220047|1.245122|1.363097|1.473683|1.427897|1.628292|1.565734|1.916567|0.037381|1.849988|0.050956|1.933199|0.052831|1.759822|1.868479|2.141403|2.258284|0.065262|2.544959|3.091842|3.491464|3.022531|2.511689|2.347110|2.740998|35.299294|8.179408|8.842526|8.872523|5.722727|7.173093|8.890214|17.552177|8.858197|6.292441|0.034989|0.031768|0.032841|0.041686|0.045182|0.044941|0.047603|0.048764|0.063483|0.090277|0.086120|0.063515|0.053034|0.128884|0.131781|0.145288|0.220304|0.174052|0.204607|0.304951|0.500000|
|1.361879|1.287730|1.327418|1.466280|1.580805|1.509487|1.773319|1.722572|2.087963|0.040786|2.020664|0.054369|2.210803|0.061877|2.006078|2.099558|2.410990|2.613937|0.079973|2.823540|3.371415|3.447540|2.906830|2.537606|2.505299|2.955504|29.594238|6.025972|7.810209|7.666272|4.627085|4.644875|6.242435|8.804424|17.503002|8.967860|0.036442|0.033374|0.035051|0.043792|0.050368|0.050225|0.055621|0.054073|0.070049|0.102689|0.077712|0.063181|0.055780|0.125772|0.103016|0.106928|0.114885|0.185043|0.138676|0.226019|0.175487|0.500000|
|1.410833|1.319549|1.346667|1.484876|1.620570|1.568166|1.806434|1.722079|2.087128|0.040446|2.088090|0.057299|2.268143|0.061855|2.074890|2.237826|2.617963|2.749259|0.082272|3.014273|3.774697|3.910928|3.146726|2.668754|2.621931|3.036101|37.401298|7.336937|11.254911|8.820222|4.691307|4.590095|5.457821|8.884252|17.570332|8.884876|0.037997|0.034187|0.035332|0.046050|0.049669|0.051887|0.056689|0.058018|0.078684|0.119471|0.084013|0.065575|0.057257|0.116811|0.108477|0.101940|0.123753|0.139491|0.123875|0.206669|0.227094|0.303359|0.500000|
|1.657127|1.544397|1.594190|1.796089|1.983780|1.881378|2.286936|2.173646|2.559745|0.049169|2.736498|0.073380|3.044621|0.083659|2.641322|2.808886|3.430580|3.902533|0.120920|4.515469|6.138889|6.069096|4.445183|3.707874|3.719490|4.097486|50.110657|8.341276|13.130810|12.380014|5.728843|4.522660|4.684692|5.471877|8.871180|17.628094|0.044032|0.039508|0.041535|0.055275|0.063607|0.064453|0.071560|0.069975|0.100570|0.196774|0.110631|0.086833|0.074942|0.155510|0.130500|0.103615|0.113371|0.132916|0.103305|0.124063|0.138124|0.207521|0.225477|0.500000|
|1.536635|1.453296|1.515116|1.702051|1.843551|1.727811|2.124527|2.076141|2.461067|0.047894|2.465111|0.065027|2.666320|0.075506|2.297712|2.352512|2.755762|3.190384|0.097187|3.693845|4.516314|4.888270|4.112037|3.474096|3.329225|3.780970|39.373960|7.555408|8.754644|12.605758|7.587051|5.915252|6.409106|6.321219|8.822687|17.566078|0.040657|0.037315|0.039867|0.049967|0.061811|0.057213|0.062702|0.058983|0.078141|0.127703|0.108280|0.084626|0.070805|0.239924|0.152353|0.135603|0.131977|0.206925|0.131558|0.138943|0.143697|0.226092|0.175481|0.304883|0.500000|
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