Version2.0 2020-01-10T11:14:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 14-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C2=c3cc(ccc3=[NH+]C(=O)[C@H]2C4=NN([C@@H](C4)[C@@H]5CC=CO5)C(=O)CCCC(=O)[O-])Cl C39988930 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C2=c3cc(ccc3=[NH+]C(=O)[C@H]2C4=NN([C@@H](C4)[C@@H]5CC=CO5)C(=O)CCCC(=O)[O-])Cl C01[X(C27H24Cl1N3O5)] 174 C1 592 [O-]C(=O)CCCC(=O)N1N=C(C[C@H]1[C@@H]1CC=CO1)[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl [O-]C(=O)CCCC(=O)N1N=C(C[C@H]1[C@@H]1CC=CO1)[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl [O-]C(=O)CCCC(=O)N1N=C(C[C@H]1[C@@H]2CC=CO2)[C@@H]3C(=O)[NH+]=C4C=CC(=CC4=C3c5ccccc5)Cl InChIKey=GCKSOLUGGCGQSV-MCEYFSPLSA-N InChI=1S/C27H24ClN3O5/c28-17-11-12-19-18(14-17)25(16-6-2-1-3-7-16)26(27(35)29-19)20-15-21(22-8-5-13-36-22)31(30-20)23(32)9-4-10-24(33)34/h1-3,5-7,11-14,21-22,26H,4,8-10,15H2,(H,33,34)/t21-,22-,26-/m0/s1 InChI=1/C27H24ClN3O5/c28-17-11-12-19-18(14-17)25(16-6-2-1-3-7-16)26(27(35)29-19)20-15-21(22-8-5-13-36-22)31(30-20)23(32)9-4-10-24(33)34/h1-3,5-7,11-14,21-22,26H,4,8-10,15H2,(H,33,34)/t21-,22-,26-/m0/s1/f/h29H c1ccc(cc1)C2=c3cc(ccc3=[NH+]C(=O)[C@H]2C4=NN([C@@H](C4)[C@@H]5CC=CO5)C(=O)CCCC(=O)[O-])Cl C01[X(C27H24Cl1N3O5)] 174 C01 592 [O-]C(=O)CCCC(=O)N1N=C(C[C@H]1[C@@H]1CC=CO1)[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl O=C1CCCC(=O)N2N=C(C[C@H]2[C@@H]2CC=CO2)[C@@H]2C(=O)NC3=C[C@H](O1)C(=CC3=C2c1ccccc1)Cl ClC1=CC2=C([C@H]3C(=O)NC2=C[C@@H]1OC(=O)CCCC(=O)N4N=C3C[C@H]4[C@@H]5CC=CO5)c6ccccc6 InChIKey=YXXZGVMDWQOQIM-YGWSKSRPSA-N InChI=1S/C27H24ClN3O5/c28-17-12-16-18-14-22(17)36-24(33)10-4-9-23(32)31-20(21-8-5-11-35-21)13-19(30-31)26(27(34)29-18)25(16)15-6-2-1-3-7-15/h1-3,5-7,11-12,14,20-22,26H,4,8-10,13H2,(H,29,34)/t20-,21-,22-,26-/m0/s1 InChI=1/C27H24ClN3O5/c28-17-12-16-18-14-22(17)36-24(33)10-4-9-23(32)31-20(21-8-5-11-35-21)13-19(30-31)26(27(34)29-18)25(16)15-6-2-1-3-7-15/h1-3,5-7,11-12,14,20-22,26H,4,8-10,13H2,(H,29,34)/t20-,21-,22-,26-/m0/s1/f/h29H 4219.6266249326 -2033.5341687 1-A 16232.1900 132 460 592 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83499 -20.61227 -20.58242 -20.55403 -20.54566 -20.53206 -15.62842 -15.62343 -15.61498 -11.38180 -11.37332 -11.35510 -11.32388 -11.31184 -11.30803 -11.30378 -11.28676 -11.28515 -11.28419 -11.28415 -11.28178 -11.27508 -11.26827 -11.26497 -11.25647 -11.25526 -11.25480 -11.25356 -11.25259 -11.25166 -11.24369 -11.24146 -11.23842 -11.23497 -11.23170 -11.21611 -10.56840 -8.03780 -8.03443 -8.03440 -1.47796 -1.42052 -1.41751 -1.41343 -1.37312 -1.36392 -1.28587 -1.19775 -1.18607 -1.17006 -1.13387 -1.10911 -1.10350 -1.08354 -1.06634 -1.04493 -1.03794 -1.03686 -1.02061 -0.99861 -0.98865 -0.95092 -0.90024 -0.88168 -0.86198 -0.85205 -0.84992 -0.83126 -0.81829 -0.81146 -0.79049 -0.77189 -0.76921 -0.75921 -0.74135 -0.72678 -0.71612 -0.70996 -0.70407 -0.70096 -0.69055 -0.68357 -0.67944 -0.66960 -0.66046 -0.64428 -0.64156 -0.63438 -0.63217 -0.62919 -0.62320 -0.61990 -0.61396 -0.60883 -0.60280 -0.59393 -0.59188 -0.58374 -0.57942 -0.57150 -0.56650 -0.55983 -0.55820 -0.55099 -0.54361 -0.53557 -0.53176 -0.52623 -0.52499 -0.52422 -0.51884 -0.51678 -0.51413 -0.50397 -0.50033 -0.49560 -0.48948 -0.48292 -0.47315 -0.46597 -0.46378 -0.45845 -0.44461 -0.44031 -0.42782 -0.42174 -0.36588 -0.35725 -0.35196 -0.34477 -0.32661 -0.31892 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.06615 0.12008 0.12636 0.13789 0.16021 0.17838 0.19146 0.19710 0.20265 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0.99785 1.00379 1.00974 1.02168 1.03115 1.03218 1.03860 1.04637 1.05317 1.05845 1.06273 1.07279 1.07952 1.08384 1.09052 1.09246 1.09474 1.10011 1.10442 1.10868 1.10942 1.11310 1.11775 1.12196 1.12471 1.12835 1.13624 1.13764 1.14080 1.14389 1.15061 1.15464 1.15935 1.16033 1.16591 1.16731 1.17619 1.17901 1.18273 1.19130 1.19502 1.19849 1.19984 1.20530 1.21676 1.21717 1.22132 1.22576 1.23045 1.23530 1.24584 1.25197 1.26001 1.26130 1.26841 1.27499 1.28017 1.29229 1.29665 1.30354 1.31070 1.31431 1.32910 1.33539 1.34104 1.34875 1.35559 1.36138 1.36998 1.37432 1.38216 1.39594 1.39624 1.40787 1.41268 1.42256 1.42573 1.43322 1.44279 1.45083 1.46164 1.46511 1.47744 1.48971 1.49361 1.50076 1.52272 1.53177 1.54002 1.55465 1.55733 1.57049 1.58250 1.59924 1.61733 1.63127 1.64425 1.65614 1.65972 1.66918 1.67823 1.68733 1.70152 1.70343 1.70960 1.71884 1.72539 1.74043 1.74557 1.75398 1.76927 1.77227 1.77588 1.78667 1.79582 1.80253 1.81797 1.82639 1.83523 1.83920 1.85551 1.86550 1.88191 1.88371 1.89815 1.91119 1.91550 1.92954 1.93865 1.95566 1.97021 1.97898 1.99609 2.00749 2.01953 2.02688 2.03135 2.03583 2.04757 2.05568 2.07549 2.08162 2.08288 2.09927 2.10881 2.10981 2.11464 2.12153 2.12699 2.13496 2.13949 2.15019 2.15208 2.16101 2.16734 2.17159 2.17522 2.18604 2.18891 2.19333 2.20249 2.20708 2.21762 2.22495 2.23245 2.23984 2.24503 2.24655 2.25126 2.26346 2.26902 2.27582 2.28544 2.29832 2.29876 2.30236 2.31385 2.31914 2.32501 2.33775 2.35759 2.36225 2.36985 2.37338 2.37519 2.38573 2.39542 2.40270 2.41024 2.42548 2.42783 2.43530 2.44696 2.44898 2.46276 2.46651 2.47523 2.48019 2.49578 2.49897 2.50949 2.52183 2.52596 2.54108 2.55133 2.56030 2.57652 2.59212 2.61127 2.61386 2.62124 2.62535 2.63410 2.64605 2.65393 2.66039 2.67806 2.68198 2.69582 2.69901 2.71049 2.71929 2.72570 2.73967 2.75115 2.75331 2.77325 2.77827 2.78768 2.81439 2.81965 2.82698 2.83283 2.85509 2.86192 2.86695 2.87394 2.88948 2.89820 2.90750 2.91409 2.92641 2.93036 2.94539 2.96001 2.96643 2.97820 2.98262 2.99608 3.00626 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0.1712 0.2204 0.2808 0.2525 0.5623 0.3893 0.4763 0.4009 0.3943 0.5494 0.3634 0.5730 0.7469 0.3438 0.5840 0.7365 0.4794 0.5778 0.9908 0.7678 0.7138 0.9253 0.8159 1.1685 1.4030 1.5951 1.1763 1.2338 1.4977 1.2939 1.5081 1.3410 0.9646 0.7317 1.3518 2.0599 0.4901 0.9639 1.7448 0.8356 1.6290 2.5831 2.5411 2.7070 1.0847 2.4465 0.6847 1.2662 2.2934 1.7891 1.5895 1.0048 1.4386 1.9814 1.5099 1.8238 1.1495 1.0396 1.2761 4.2700 1.8940 2.6169 0.9908 2.4076 2.4270 1.6766 1.0510 2.3299 1.9196 1.9140 1.9294 1.7104 1.9554 1.9606 2.0978 1.7930 1.8032 1.0870 1.5947 1.5987 3.0849 1.1599 1.3947 1.6040 1.6816 2.3666 2.1649 1.9449 2.4350 1.6348 1.5515 1.6862 1.7384 1.6268 1.6941 3.1788 2.0410 1.9938 2.3932 2.7231 1.7497 2.2980 2.3712 2.8007 2.4076 2.2748 2.0913 6.3734 4.9540 3.2104 3.1511 1.7071 1.8552 1.7686 1.7577 1.7973 3.5827 9.3546 10.2153 18.9216 11.5054 15.2777 22.6369 17.6523 24.4296 21.0959 27.9195 6.4885 6.5372 6.5692 6.5899 6.8575 6.6489 6.9022 6.9874 6.9923 6.9265 7.0457 7.0570 7.0547 7.1704 7.2280 7.2705 7.3389 7.3990 7.4611 7.4517 7.5218 7.5118 7.7829 9.4149 0.3060 0.0105 1.2606 0.3152 0.1148 0.8914 0.5202 0.3224 0.5876 3.3838 2.9241 0.5299 1.6135 0.2768 4.3788 0.9878 0.6388 0.8271 1.6681 4.9193 11.9702 0.6347 0.8692 1.0900 1.5619 5.0876 3.4066 6.5789 15.3928 2.4319 1.7457 5.6891 2.8356 1.1648 4.2895 6.6305 25.8134 9.1351 3.5352 4.4792 31.5978 14.0702 51.1657 12.0903 27.3244 11.2860 18.3006 21.9740 5.8016 3.4376 28.8092 17.7683 12.9899 9.6375 13.3002 5.2900 34.7595 32.5943 23.0405 36.2255 6.0813 14.2254 16.6395 10.3095 9.2065 4.6033 13.1299 4.7854 57.6676 0.1569 4.5649 12.7765 13.4362 26.9005 6.3036 8.3492 37.1051 3.1371 44.4844 23.7140 2.0925 2.2908 2.8293 35.0120 28.3868 0.7334 27.9771 52.2353 7.0814 0.7699 50.3137 12.9738 8.3533 65.8882 6.8028 64.7082 86.2122 2.6117 2.2502 9.0595 0.3645 114.4050 65.1520 24.1227 1.1193 22.5040 0.3545 45.1774 9.0299 10.3194 14.3665 288.6064 7.0056 21.6427 10.6287 14.4271 66.7133 115.1324 122.4794 33.2170 26.7563 14.5619 48.0146 9.1716 31.7464 38.9478 35.7264 5.8748 6.2625 32.3904 30.7105 286.9637 19.8644 27.3558 14.3433 69.5345 14.6831 3.9953 1.5782 14.2392 2.7638 3.3081 9.3496 47.3710 101.3515 105.8168 94.7724 369.8252 609.6551 374.5756 29.9268 12.9152 13.2487 7.3148 25.0211 17.8815 3.8732 12.8763 13.7961 5.8182 27.9312 15.7777 15.3450 17.2244 4.6938 0.2985 14.9731 30.2418 19.0394 3.3614 1.5114 1.3718 18.2402 59.7618 0.4526 1.9892 0.2575 1.7654 9.6018 1.1567 3.4166 1.9505 1.0884 1.5453 1.3288 0.7058 1.4804 1.5654 1.2412 0.8815 1.1952 1.4760 1.3970 5.4585 0.4733 4.5989 1.9016 6.0851 2.4136 0.1261 0.5909 2.0386 4.1761 3.6253 1.5900 0.3934 1.0872 2.7553 1.5689 1.7483 3.2647 1.2469 0.8718 1.2036 2.3878 0.9799 6.0720 6.9340 4.9862 1.0657 11.1643 2.1185 3.6842 5.9547 2.6432 1.7211 1.3313 2.7966 1.3305 1.0642 1.7542 20.1027 1.2727 5.9818 2.0170 9.6774 2.5146 5.6485 4.6895 3.7661 5.0584 1.8362 5.0760 4.2340 7.6869 3.0719 5.8091 9.6421 10.3748 2.3316 5.6088 12.9046 3.8896 5.4629 5.8213 2.6598 38.2543 11.6624 9.2289 0.5447 4.4861 6.9799 5.8894 1.0213 5.8168 3.1168 2.0651 1.0304 0.6594 6.6579 8.4556 6.9172 5.9447 1.3059 12.4689 8.1439 12.5879 30.6042 3.8215 3.8892 3.4764 5.4984 40.6576 8.1958 18.2141 4.9191 10.1474 11.6952 7.1138 2.1541 3.9054 3.1035 14.3397 5.2729 4.4492 7.6024 15.6812 21.1208 5.8752 2.7138 2.5136 3.4805 1.0886 1.0551 37.7262 4.6747 3.6643 6.4376 15.1824 8.8430 10.1849 2.5522 12.7547 1.8711 14.0709 63.5303 176.0499 16.1489 141.1925 35.1592 919.6625 67.8815 14.7847 5.2409 84.5761 53.7530 169.0141 76.9368 48.0484 60.3519 50.8414 77.7687 46.4024 79.1776 57.3727 54.0449 122.6653 12.0821 25.1422 76.7325 92.5759 47.2748 285.0333 82.1756 48.7797 82.1226 168.1485 71.4207 0.7476 0.7298 0.7251 0.7322 0.7106 0.7447 0.7171 0.6802 0.7413 0.5606 0.7356 0.6145 0.5508 0.7147 0.7443 0.3192 0.5586 0.6812 0.5775 0.3986 0.4345 0.1225 0.6438 0.7442 0.7413 0.5447 0.7460 0.1384 0.0935 0.2343 0.6393 0.4517 0.7292 0.4411 0.0805 0.7416 0.7136 0.0767 0.4486 0.6631 0.2848 0.5203 0.3392 0.4818 0.7468 0.7125 0.0961 0.5273 0.4739 0.1135 0.4010 0.4122 0.7203 0.2730 0.6734 0.7493 0.7428 0.7418 0.3665 0.7253 0.4648 0.0580 0.5070 0.7174 0.4775 0.2329 0.3798 0.7439 0.6307 0.4455 0.2308 0.1454 0.7454 0.2473 0.7292 0.7453 0.7231 0.0660 0.3346 0.3455 0.3088 0.2711 0.1343 0.7058 0.0664 0.4790 0.5912 0.5065 0.1801 0.1799 0.7388 0.7284 0.3043 0.7476 0.7454 0.6102 0.4978 0.5579 0.3945 0.6967 0.5440 0.6930 0.2844 0.2433 0.4282 0.5004 0.6777 0.4842 0.1141 0.6205 0.7231 0.7206 0.4652 0.5406 0.5302 0.7334 0.3385 0.6723 0.6660 0.5671 0.5339 0.6343 0.7465 0.6861 0.7432 0.7164 0.7022 0.7500 0.3213 0.5588 0.7149 0.5567 0.6525 0.6318 0.6689 0.6588 0.7296 0.6381 0.7150 0.6711 0.5319 0.5869 0.3411 0.1768 0.3167 0.7473 0.2570 0.1507 0.2637 0.6118 0.1505 0.4440 0.0815 0.1600 0.7271 0.3941 0.2889 0.6822 0.5890 0.2962 0.5147 0.1921 0.2891 0.7390 0.6897 0.7220 0.7168 0.3988 0.1157 0.3079 0.2683 0.7316 0.1679 0.2368 0.8556 0.8438 0.8407 0.8454 0.8308 0.8536 0.8353 0.8097 0.8514 0.7185 0.8476 0.7612 0.7103 0.8336 0.8534 0.4840 0.7168 0.8104 0.7321 0.5700 0.6058 0.2182 0.7833 0.8534 0.8514 0.7053 0.8545 0.2432 0.1710 0.3797 0.7799 0.6223 0.8434 0.6122 0.1490 0.8516 0.8329 0.1424 0.6194 0.7974 0.4433 0.6845 0.5066 0.6503 0.8551 0.8321 0.1753 0.6905 0.6430 0.2039 0.5724 0.5838 0.8374 0.4289 0.8048 0.8567 0.8524 0.8518 0.5364 0.8407 0.6346 0.1097 0.6729 0.8354 0.6464 0.3778 0.5505 0.8532 0.7735 0.6164 0.3750 0.2539 0.8541 0.3965 0.8434 0.8541 0.8393 0.1238 0.5015 0.5136 0.4719 0.4266 0.2368 0.8275 0.1245 0.6477 0.7431 0.6724 0.3052 0.3049 0.8498 0.8428 0.4666 0.8556 0.8542 0.7579 0.6647 0.7162 0.5658 0.8212 0.7046 0.8187 0.4428 0.3914 0.5997 0.6671 0.8079 0.6525 0.2048 0.7658 0.8393 0.8376 0.6350 0.7018 0.6930 0.8462 0.5058 0.8041 0.7996 0.7238 0.6961 0.7762 0.8548 0.8138 0.8527 0.8348 0.8251 0.8571 0.4864 0.7170 0.8338 0.7153 0.7897 0.7743 0.8016 0.7943 0.8437 0.7791 0.8339 0.8032 0.6944 0.7396 0.5087 0.3005 0.4810 0.8554 0.4089 0.2620 0.4173 0.7591 0.2617 0.6149 0.1507 0.2759 0.8420 0.5654 0.4483 0.8111 0.7413 0.4570 0.6796 0.3223 0.4485 0.8499 0.8163 0.8385 0.8351 0.5702 0.2074 0.4708 0.4231 0.8450 0.2875 0.3829 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 6 6 6 6 6 6 6 6 6 6 6 6 6 7 1 6 8 6 1 6 7 7 6 1 6 6 1 6 6 6 8 6 8 6 6 6 6 8 8 17 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 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 14.00307 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 34.96885 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 13181.0098 20259.6584 25972.7103 0.99999 -0.00385 0.00381 0.00383 0.99998 0.00458 -0.00383 -0.00457 0.99998 1 0.00657 0.00428 0.00333 0.13692 0.08908 0.06949 24.99 41.09 45.37 61.40 68.93 82.11 97.02 98.67 104.02 123.80 134.94 150.84 167.34 168.03 209.56 234.38 245.37 277.05 299.14 325.59 345.56 358.94 376.91 388.80 397.36 457.43 468.24 483.85 508.98 548.25 558.84 582.64 640.75 654.78 667.19 684.58 707.03 722.33 757.76 788.09 820.58 855.18 870.39 886.01 918.04 923.91 933.97 959.56 983.03 993.67 1006.49 1037.66 1054.02 1081.39 1097.07 1098.64 1125.17 1155.78 1189.05 1193.16 1235.20 1238.52 1253.66 1259.06 1303.58 1315.77 1324.26 1363.72 1380.47 1386.85 1392.37 1419.37 1442.80 1460.76 1467.82 1491.06 1501.30 1508.31 1519.14 1523.02 1526.09 1543.22 1566.67 1581.65 1591.76 1595.35 1617.92 1622.37 1626.52 1630.62 1658.79 1665.13 1690.82 1707.45 1711.42 1724.37 1726.18 1753.90 1782.80 1806.78 1829.33 1850.80 1857.08 1865.01 1877.05 1896.26 1914.01 1932.30 1943.38 1945.40 1991.44 2027.91 2056.82 2061.64 2065.34 2073.92 2080.99 2094.59 2115.38 2119.59 2126.41 2127.39 2150.91 2154.18 2174.99 2183.31 2201.50 2211.69 2226.95 2235.54 2254.93 2293.71 2313.50 2320.51 2332.36 2351.38 2353.73 2368.06 2393.77 2400.38 2553.47 2597.38 2645.85 2677.15 2679.71 2765.04 2770.87 2787.22 2854.60 2883.95 4630.32 4644.76 4661.19 4665.77 4673.37 4675.78 4710.35 4715.34 4728.96 4732.84 4742.70 4771.49 4773.78 4784.88 4831.24 4842.72 4857.47 4870.79 4883.90 4893.01 4914.50 4924.05 4964.34 5539.35 0.510774 0.538894 0.539838 0.449409 -2033.023395 -2032.995275 -2032.994330 -2033.084759 3.033004D-04 MUNgauss RevisionA2.0 retrievium 10-Jan-2020 DUDE c1ccc(cc1)C2=c3cc(ccc3=[NH+]C(=O)[C@H]2C4=NN([C@@H](C4)[C@@H]5CC=CO5)C(=O)CCCC(=O)[O-])Cl C39988930 RHF 6-31G(d) (6D,10F) C1 505.140449 |X|Y|Z| 93.770171 72.531816 46.674254 68.216623 32 6 7 8 27 3 2 |36.858105| |13.763913|36.858105| |7.933079|13.740416|36.858105| |6.828969|7.896057|13.689954|36.858105| |7.935818|6.883402|7.947169|13.667654|36.858105| |13.736168|7.949438|6.880858|7.896015|13.772258|36.858105| |4.449708|5.034438|7.590697|12.769830|7.612572|5.043522|36.858105| |3.687753|4.235614|6.008294|7.619805|5.328855|3.979241|14.305333|36.858105| |3.682244|4.336861|5.882265|6.317955|4.668857|3.779824|7.666867|12.936659|36.858105| |3.001097|3.498809|4.404885|4.449600|3.531116|3.012971|5.249230|7.878643|14.450957|36.858105| |2.547225|2.922208|3.614824|3.710890|3.014096|2.578078|4.606711|6.659339|7.694447|12.650196|36.858105| |2.520955|2.824274|3.531003|3.874891|3.178015|2.635143|5.272560|7.800242|6.727115|7.663462|12.681138|36.858105| |2.890509|3.220553|4.183245|4.951905|3.941481|3.108053|7.824111|12.885125|7.641862|6.794301|7.751123|14.401715|36.858105| |2.699916|2.902857|3.639320|4.453951|3.800980|2.984097|6.808174|7.819269|5.121506|4.557644|5.059343|7.979812|13.649377|53.358707| |2.367984|2.520664|3.060630|3.614508|3.196492|2.595873|5.020702|5.705322|4.236901|4.002327|4.637184|7.284723|9.196862|25.996410|0.500000| |2.917365|3.076189|3.840902|4.919041|4.330734|3.311675|7.459341|6.643008|4.408141|3.760642|3.914695|5.271924|7.825602|19.132768|0.264436|36.858105| |2.604754|2.679246|3.198261|3.957381|3.724327|2.966447|5.241347|4.701969|3.466274|3.058717|3.201490|4.137829|5.398640|11.564807|0.216541|15.928793|73.516695| |3.719097|3.994409|5.295121|7.448266|6.009114|4.275356|12.529374|7.747173|4.937228|3.934060|3.827494|4.672960|6.781174|10.649210|0.158911|12.517105|14.244104|36.858105| |3.906859|3.963093|4.940217|7.086643|6.784666|4.742881|8.842730|5.776642|4.136203|3.337916|3.188292|3.753603|5.050118|7.987762|0.130323|9.082968|13.447067|17.622690|0.500000| |3.452655|3.857226|5.003083|5.861683|4.674027|3.698954|7.656905|5.822455|4.185125|3.554486|3.597875|4.219428|5.464592|7.995553|0.131875|7.747051|10.940099|12.495725|0.248491|36.858105| |3.018333|3.457974|4.444185|4.797332|3.788714|3.120537|6.285757|5.693802|4.231020|3.792589|4.074005|4.806272|5.874687|8.070282|0.137417|6.600468|9.397699|7.907940|0.162241|15.192134|53.358707| |2.760117|3.156991|3.826572|3.867134|3.197514|2.774251|4.489234|4.124386|3.378547|3.136753|3.361305|3.729282|4.186027|5.728090|0.104522|4.605712|7.272183|5.289409|0.123901|8.860862|18.901156|53.358707| |2.904291|3.247046|3.772112|3.801881|3.283437|2.917713|4.089803|3.542783|2.958932|2.690196|2.765705|3.017468|3.430495|4.815541|0.088318|4.089207|6.775517|4.935474|0.126549|8.056243|10.976373|17.636964|36.858105| |3.015412|3.434359|3.878843|3.696452|3.191451|2.927813|3.765243|3.293082|2.858052|2.610207|2.637279|2.779490|3.098709|4.203058|0.077313|3.460456|5.690567|4.213834|0.109801|6.180761|8.485281|12.390246|17.614394|0.500000| |3.436434|3.744804|4.462330|4.861915|4.243715|3.609836|5.220979|4.112726|3.279332|2.852670|2.845564|3.174884|3.819534|5.534015|0.097946|5.126744|8.391440|7.058664|0.191591|12.644925|11.164916|11.082144|12.343531|0.242377|36.858105| |2.413027|2.607990|2.913860|2.975638|2.696931|2.447559|3.190071|2.849309|2.430577|2.257300|2.352640|2.579409|2.859653|4.138002|0.078896|3.488165|6.158094|3.857477|0.103105|5.407900|7.428336|10.433826|12.472949|0.248867|7.383604|36.858105| |2.220014|2.418884|2.673775|2.667769|2.408842|2.216320|2.840926|2.609280|2.278857|2.155374|2.266012|2.442161|2.636554|3.736571|0.072125|3.034974|5.312069|3.291540|0.086920|4.423147|6.455604|9.336082|8.937143|0.222070|5.459376|17.659902|0.500000| |2.193242|2.326664|2.615902|2.770629|2.553661|2.281463|3.079108|2.789758|2.343404|2.188793|2.320706|2.624954|2.917192|4.431581|0.086766|3.796273|7.103834|3.877745|0.104172|5.108977|6.992647|8.456412|7.297396|0.150771|6.059300|12.299612|0.242474|36.858105| |2.099776|2.171248|2.376095|2.528604|2.419021|2.202570|2.719189|2.435396|2.078073|1.929819|2.007399|2.244962|2.496738|3.798879|0.074735|3.285103|6.344377|3.377300|0.095797|4.108975|5.261356|5.919692|5.354959|0.122662|5.079228|8.057345|0.173680|12.621314|36.858105| |2.219197|2.286819|2.456835|2.567855|2.475591|2.300233|2.666675|2.356290|2.037664|1.880456|1.923853|2.109358|2.346074|3.477427|0.067369|2.989686|5.593669|3.227292|0.092984|3.951135|4.953579|5.689074|5.626142|0.136947|5.290035|8.450235|0.181339|8.284756|14.492593|36.858105| |2.431002|2.562852|2.765487|2.817273|2.647730|2.466376|2.892925|2.542135|2.204556|2.030098|2.069260|2.240189|2.490049|3.597955|0.068623|3.060276|5.493695|3.440419|0.096794|4.469595|5.683540|7.012878|8.017773|0.202371|6.476513|13.317907|0.260243|7.981016|8.452292|14.057737|73.516695| |2.447006|2.819052|3.330329|3.238985|2.706081|2.409141|3.670108|3.594106|3.121989|3.036605|3.349925|3.564287|3.726767|4.899233|0.092496|3.677894|5.886826|3.991708|0.095430|5.572079|10.873104|19.026551|7.607193|0.193570|5.211921|5.967250|0.176123|4.972980|3.634910|3.507968|7.548422|36.858105| |2.278896|2.602957|2.959980|2.824843|2.423395|2.214886|3.064048|2.972884|2.667448|2.607906|2.819531|2.925050|3.023480|4.003783|0.076716|3.031659|4.991816|3.291497|0.081878|4.384095|7.476782|11.661284|6.803348|0.195135|4.509752|6.046349|0.204258|4.704797|3.562924|3.546393|7.837560|15.848892|73.516695| |2.290546|2.643851|3.153866|3.084134|2.557516|2.262175|3.606325|3.805572|3.381629|3.460326|4.090093|4.293963|4.173408|5.234012|0.100712|3.638917|5.711610|3.739784|0.087593|4.705500|9.220850|10.480519|4.926150|0.127506|4.021524|4.145813|0.119458|3.856044|2.965723|2.807828|5.702985|12.551759|14.233082|36.858105| |2.386339|2.828533|3.364628|3.131595|2.558196|2.297644|3.529851|3.836605|3.668401|3.893629|4.522134|4.232114|3.968872|4.660740|0.088422|3.184177|4.930746|3.386344|0.080170|4.028558|7.191968|7.579062|4.074375|0.113388|3.496312|3.366913|0.096740|3.048248|2.480034|2.419073|4.926157|7.586620|10.928407|12.394937|36.858105| |2.143723|2.498315|2.924527|2.766846|2.303995|2.078063|3.131203|3.569971|3.590435|4.112277|5.145598|4.463453|3.833585|4.405398|0.085911|2.884511|4.499069|2.942614|0.070387|3.265930|5.520246|5.440889|3.117446|0.085647|2.817279|2.698422|0.076947|2.547643|2.128764|2.057394|4.066475|4.889636|7.519755|7.427517|12.396892|36.858105| |2.190055|2.527672|3.018000|2.953781|2.446736|2.163644|3.483913|4.245053|4.312304|5.309451|7.988767|6.419870|4.871937|5.279999|0.103690|3.253621|4.971392|3.205256|0.075383|3.378679|5.643800|5.113175|2.942000|0.078714|2.791259|2.543742|0.070576|2.476950|2.084750|1.991144|3.864039|4.203323|6.263937|6.051166|7.467897|12.601731|36.858105| |2.518271|2.963224|3.649327|3.540771|2.840378|2.480012|4.221422|5.505567|6.033301|8.194882|13.246471|7.859338|5.932472|5.834280|0.109345|3.552828|5.255100|3.620359|0.083921|3.684805|5.986633|5.155380|3.018630|0.081276|2.969919|2.535298|0.069039|2.440437|2.077374|2.004842|3.905197|3.994459|5.919613|5.216409|6.542789|8.121249|14.353988|73.516695| |1.983821|2.238810|2.633905|2.645950|2.247462|1.987491|3.141269|3.803707|3.784946|4.607326|7.058168|6.391451|4.623095|5.234786|0.107719|3.155186|4.918197|2.972099|0.070681|3.066362|5.019721|4.543786|2.662033|0.070248|2.549029|2.370315|0.065677|2.373239|2.009816|1.895550|3.615617|3.666892|5.553446|5.096225|5.435116|7.927520|16.021888|15.275724|73.516695| |2.731097|3.146390|3.648859|3.489784|2.941621|2.661054|3.707668|4.707279|7.123004|10.959550|6.916296|4.705325|4.206932|4.400213|0.082388|2.809197|4.263999|2.943191|0.072768|2.737902|3.923183|3.438785|2.235221|0.061567|2.327837|1.918510|0.051594|1.847128|1.657135|1.631098|3.122715|2.509575|3.977875|2.820501|3.262888|3.571997|4.301177|10.375427|6.794861|448.794386| |17.721012|8.914740|5.642621|4.929383|5.645185|8.906659|3.556654|3.061745|3.101504|2.619008|2.253190|2.215310|2.488050|3.189893|0.058046|2.513405|4.067446|3.090985|0.090340|2.930276|3.552636|3.325184|2.590114|0.075423|2.981657|2.203852|0.056886|2.002874|1.941011|2.065699|4.001755|2.202682|3.707327|2.062806|2.154402|1.951494|1.975949|3.983559|3.201145|19.731898|0.500000| |8.914133|17.720607|8.928066|5.631590|4.957685|5.648128|4.103961|3.651268|3.853517|3.268750|2.761872|2.609642|2.885447|3.524921|0.063443|2.699457|4.230318|3.380502|0.091969|3.395701|4.299873|4.059560|3.060496|0.092239|3.359530|2.486306|0.065227|2.192993|2.044886|2.166007|4.349926|2.744832|4.593120|2.579263|2.825052|2.496928|2.472455|5.106638|3.867989|24.571972|0.214712|0.500000| |5.646914|8.919760|17.723718|8.913175|5.648751|4.956605|7.025102|6.272612|6.393831|4.979792|4.104071|3.864393|4.443907|5.048137|0.086939|3.775991|5.538835|5.020895|0.123000|5.101463|6.660186|5.769601|3.977878|0.115152|4.419641|3.016685|0.078158|2.677389|2.376670|2.441546|4.952836|3.791578|5.908141|3.650403|4.067242|3.453793|3.514435|7.750725|5.280686|32.496400|0.124166|0.215681|0.500000| |5.649333|4.956533|5.644694|8.889396|17.705581|8.942913|7.045033|5.078736|4.282703|3.312533|2.899550|3.155978|3.967891|5.483053|0.094501|4.735574|7.406052|6.240199|0.213221|4.512991|4.938897|4.130294|3.105356|0.081866|4.046643|2.620591|0.064620|2.556437|2.449051|2.468607|4.579247|2.560278|4.068209|2.435887|2.387756|2.176409|2.338441|4.759519|3.887291|22.039384|0.124260|0.107589|0.124053|0.500000| |8.905887|5.649425|4.956337|5.630216|8.936024|17.720377|4.111593|3.367263|3.207329|2.633829|2.291842|2.357009|2.744409|3.666278|0.066253|2.994148|4.910287|3.690265|0.116198|3.205334|3.714417|3.347972|2.605952|0.072292|3.186676|2.250148|0.056722|2.125142|2.090286|2.184381|4.089436|2.153584|3.554506|2.026000|2.041016|1.865286|1.941846|3.899569|3.210030|19.021845|0.214619|0.124110|0.107590|0.216265|0.500000| |4.285498|5.063719|6.691279|6.892765|5.221998|4.335962|6.862920|8.659298|17.768053|9.132320|5.507264|4.891813|5.519926|5.699591|0.098402|3.840716|5.550691|4.450470|0.109327|3.779599|5.010965|4.144929|2.769955|0.075599|3.103037|2.287195|0.059549|2.183292|1.970667|1.957549|3.764660|2.807638|4.366699|2.949538|3.214837|3.113487|3.562163|8.370663|5.614647|53.882053|0.098981|0.122653|0.187837|0.127879|0.100468|0.500000| |2.263832|2.550404|3.040855|3.107767|2.621868|2.289228|3.706339|4.972853|5.758387|8.888075|17.664748|8.911878|5.777968|5.767502|0.113634|3.338037|5.033420|3.193244|0.076133|3.011897|4.575654|3.914632|2.412877|0.064217|2.460971|2.103682|0.056754|2.092732|1.829971|1.750909|3.318055|2.912973|4.466374|3.546608|3.902015|4.690629|7.227757|16.535734|12.996805|54.408692|0.056483|0.067728|0.093834|0.070816|0.057410|0.125992|0.500000| |2.222216|2.451110|2.973023|3.238353|2.753223|2.324617|4.227941|5.550816|4.890096|5.535195|8.615610|17.752784|9.091355|9.763681|0.213981|4.816590|7.125689|4.043732|0.092899|3.763113|5.889498|4.752160|2.827704|0.071859|2.916563|2.492101|0.066073|2.594149|2.214243|2.052663|3.830573|3.408665|5.021392|4.185787|3.957738|4.308442|6.211083|11.407253|12.678498|31.493331|0.054983|0.063551|0.089300|0.076987|0.058669|0.106851|0.216077|0.500000| |4.105071|4.467136|5.188417|5.478816|4.861167|4.247990|5.236454|4.002416|3.295916|2.819359|2.721267|2.946979|3.521385|4.922337|0.086944|4.424436|7.169436|6.320383|0.183008|8.855558|8.492320|8.359861|8.656782|0.224764|17.573826|5.744038|0.127554|4.642313|4.214701|4.640659|10.132925|4.423561|7.091338|3.533700|3.253368|2.649586|2.614759|5.037269|4.212228|18.784198|0.097697|0.109509|0.136657|0.123115|0.102137|0.089337|0.065550|0.074270|0.500000| |3.120219|3.255940|3.738575|4.191695|3.918629|3.369923|4.502684|3.614360|2.907155|2.552138|2.559755|2.892157|3.459470|5.246083|0.095166|5.029594|8.954877|6.320037|0.189957|8.857555|8.497503|8.382386|8.647488|0.179110|17.581850|7.262936|0.143909|6.819734|6.275305|6.432238|12.510100|4.314903|6.860574|3.461299|2.988710|2.489591|2.492568|4.655181|4.136814|16.936906|0.076503|0.081270|0.100500|0.108574|0.085358|0.076882|0.062520|0.075267|0.303054|0.500000| |2.308928|2.450558|2.815930|3.067002|2.802165|2.440485|3.542381|3.189778|2.598941|2.406402|2.569113|2.992749|3.407011|5.381018|0.104849|4.787892|9.145436|4.716608|0.124209|6.301400|8.487076|9.228172|7.132394|0.142179|6.774654|8.616127|0.178158|17.537379|8.785593|6.275530|10.872610|5.067732|7.897667|4.093231|3.190166|2.684152|2.678681|4.730221|4.583793|15.969720|0.057874|0.063264|0.079804|0.078898|0.062819|0.066456|0.063768|0.082145|0.136833|0.215533|0.500000| |1.982105|2.110781|2.363107|2.474797|2.274236|2.045958|2.761154|2.579265|2.201399|2.095667|2.258996|2.545570|2.753064|4.144626|0.083049|3.403264|6.345254|3.359710|0.088806|4.256466|6.190154|7.530588|5.756577|0.127986|4.666565|8.714278|0.227160|17.566201|8.768615|6.213853|10.720375|4.933210|8.526554|3.945937|3.051859|2.581408|2.487082|4.256225|4.287587|14.312257|0.050615|0.055836|0.067960|0.063199|0.053109|0.056689|0.057179|0.071162|0.104479|0.137725|0.303737|0.500000| |1.942768|1.986333|2.161566|2.321090|2.253419|2.055813|2.503246|2.265066|1.942203|1.811278|1.887406|2.120620|2.346574|3.616132|0.072327|3.110204|6.190981|3.089759|0.088557|3.564633|4.569226|4.923159|4.180408|0.098691|4.149403|5.585440|0.130931|8.280150|17.785999|8.955554|10.339261|3.108443|5.383875|2.644730|2.233712|1.959477|1.940791|3.430007|3.367554|12.551582|0.050133|0.051905|0.059708|0.064263|0.054811|0.051229|0.048209|0.058659|0.098583|0.141007|0.194555|0.195225|0.500000| |2.148958|2.179572|2.294304|2.388816|2.351398|2.226563|2.429149|2.147672|1.882480|1.736481|1.759481|1.911604|2.117427|3.117832|0.060542|2.659989|4.983710|2.876358|0.084372|3.376178|4.199788|4.687295|4.469742|0.115150|4.402461|5.882275|0.138408|5.676552|8.799248|17.780361|16.520669|2.968070|5.376196|2.440725|2.155256|1.858305|1.802333|3.240876|3.056596|12.237071|0.056240|0.057540|0.062660|0.065264|0.059518|0.050761|0.044755|0.051614|0.114155|0.145980|0.130830|0.129754|0.201092|0.500000| |2.029887|2.304072|2.675712|2.627745|2.239379|2.007629|3.016400|3.175500|2.879807|2.987510|3.540318|3.702285|3.520800|4.543968|0.090350|3.161057|5.128664|3.156993|0.075984|3.839955|6.955132|8.039368|4.205262|0.109777|3.430696|3.836909|0.114614|3.668579|2.846839|2.669894|5.331981|9.105097|13.236799|17.575251|8.842442|6.764966|5.361101|7.785054|8.631528|20.229894|0.051415|0.062888|0.084170|0.059824|0.050582|0.070786|0.088840|0.104426|0.084328|0.084970|0.105364|0.109065|0.071323|0.064752|0.500000| |2.325017|2.659122|3.232933|3.278360|2.702891|2.340199|4.036484|4.395425|3.747491|3.838951|4.758597|5.394631|5.194715|6.515920|0.125752|4.339164|6.652214|4.252177|0.096577|5.201458|10.695762|10.015614|4.694044|0.116262|4.116800|3.954237|0.108944|3.893292|2.992104|2.773173|5.488481|8.824569|10.473287|17.646324|8.772901|6.785346|6.730886|10.361959|10.497782|24.042283|0.057684|0.070720|0.102590|0.072470|0.058215|0.088244|0.112141|0.148353|0.098784|0.099674|0.120684|0.109547|0.075088|0.066933|0.301205|0.500000| |2.745650|3.356040|4.128933|3.722882|2.933810|2.614687|4.170325|4.544384|4.391806|4.549807|5.005242|4.551238|4.420263|4.995329|0.091781|3.434212|5.185609|3.818936|0.089150|4.532553|7.983750|7.893924|4.313098|0.121892|3.839444|3.387450|0.094594|3.018854|2.485789|2.455056|5.037538|6.930028|9.826175|8.805208|17.573460|8.857461|6.902675|13.073957|8.791649|29.691970|0.067886|0.092952|0.146373|0.074628|0.063448|0.106330|0.114575|0.111945|0.101431|0.088835|0.088732|0.081584|0.061981|0.061007|0.173482|0.208594|0.500000| |2.278504|2.693253|3.099117|2.830181|2.358544|2.164191|3.068219|3.233025|3.141611|3.291129|3.656091|3.415305|3.262825|3.943694|0.075433|2.764447|4.375954|2.968495|0.072193|3.542813|6.020956|6.792986|3.904230|0.113323|3.254283|3.304332|0.097897|2.913836|2.401549|2.378907|4.898378|7.026940|11.850223|8.880669|17.576642|8.890158|5.504404|8.795909|7.699235|23.250616|0.057894|0.076262|0.102828|0.060926|0.053718|0.078989|0.090543|0.089828|0.085498|0.077824|0.082278|0.081591|0.059885|0.059230|0.215398|0.173596|0.303119|0.500000| |2.133793|2.502471|2.877523|2.658532|2.226082|2.038754|2.914727|3.306576|3.483280|4.049237|4.761917|3.909884|3.404453|3.898333|0.075668|2.581791|4.046106|2.677264|0.065025|2.921061|4.744607|4.696040|2.813072|0.079014|2.573232|2.440303|0.069637|2.279061|1.943033|1.901796|3.761013|4.092468|6.591358|5.465502|8.861424|17.545403|9.037143|13.003395|11.098440|30.221142|0.054351|0.070677|0.094896|0.057930|0.050847|0.085903|0.123996|0.102915|0.068700|0.063321|0.066062|0.063691|0.049817|0.048218|0.140710|0.138667|0.212573|0.219286|0.500000| |1.923216|2.201613|2.530051|2.427351|2.066361|1.875872|2.734329|3.060884|3.032262|3.422062|4.253319|3.888548|3.354733|4.015425|0.080252|2.647596|4.223934|2.642944|0.064103|2.934205|4.904559|4.970811|2.892156|0.078965|2.583411|2.593110|0.075028|2.485335|2.078488|1.993509|3.903685|4.545704|7.256546|6.832698|8.752387|17.600923|9.045004|10.442414|13.423358|24.452974|0.049058|0.061121|0.080878|0.054805|0.047279|0.074115|0.112814|0.109504|0.066987|0.064527|0.072046|0.071382|0.053469|0.050041|0.202964|0.171226|0.173108|0.209259|0.301455|0.500000| 2031.404732 -13214.803443 5168.077623 -237.840068 -6253.161156 4219.626929 -2033.534227 2.001048 41032CC000000015 4578118CB787987F 44F756D6074D2F07 42C5E885792A6802 37E05563B39B6779 451AA661FFEB9671