Version2.1
2021-01-11T18:43:17Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
26-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1c(cnn1C)[C@@H]2C(=C(N(C3=C2C(=O)CC(C3)(C)C)c4cccc(c4)[N+](=O)[O-])N)C#N C00679854
RHF
6-31G(d)
(6D,7F)
Cc1c(cnn1C)[C@@H]2C(=C(N(C3=C2C(=O)CC(C3)(C)C)c4cccc(c4)[N+](=O)[O-])N)C#N
C01[X(C23H24N6O3)]
162
C1
528
N#CC1=C(N)N(c2cccc(c2)[N+](=O)[O-])C2=C([C@@H]1c1cnn(c1C)C)C(=O)CC(C2)(C)C
N#CC1=C(N)N(c2cccc(c2)[N+](=O)[O-])C2=C([C@@H]1c1cnn(c1C)C)C(=O)CC(C2)(C)C
Cn1ncc([C@@H]2C(=C(N)N(c3cccc(c3)[N+]([O-])=O)C4=C2C(=O)CC(C)(C)C4)C#N)c1C
InChIKey=HRJZZERVXXXJEU-FQEVSTJZSA-N
InChI=1S/C23H24N6O3/c1-13-17(12-26-27(13)4)20-16(11-24)22(25)28(14-6-5-7-15(8-14)29(31)32)18-9-23(2,3)10-19(30)21(18)20/h5-8,12,20H,9-10,25H2,1-4H3/t20-/m0/s1
InChI=1/C23H24N6O3/c1-13-17(12-26-27(13)4)20-16(11-24)22(25)28(14-6-5-7-15(8-14)29(31)32)18-9-23(2,3)10-19(30)21(18)20/h5-8,12,20H,9-10,25H2,1-4H3/t20-/m0/s1
Cc1c(cnn1C)[C@@H]2C(=C(N(C3=C2C(=O)CC(C3)(C)C)c4cccc(c4)[N+](=O)[O-])N)C#N
C01[X(C23H24N6O3)]
162
C01
528
N#CC1=C(N)N(c2cccc(c2)[N+](=O)[O-])C2=C([C@@H]1c1cnn(c1C)C)C(=O)CC(C2)(C)C
N#CC1=C(N)N(C2=C([C@@H]1[C]1[CH][N][N]([C]1C)C)C(=O)CC(C2)(C)C)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O]
C[C]1[C]([CH][N]N1C)[C@@H]2C(=C(N)N([C]3[CH][CH][CH][C]([CH]3)N([O])[O])C4=C2C(=O)CC(C)(C)C4)C#N
InChIKey=HRJZZERVXXXJEU-FQEVSTJZSA-N
InChI=1S/C23H24N6O3/c1-13-17(12-26-27(13)4)20-16(11-24)22(25)28(14-6-5-7-15(8-14)29(31)32)18-9-23(2,3)10-19(30)21(18)20/h5-8,12,20H,9-10,25H2,1-4H3/t20-/m0/s1
InChI=1/C23H24N6O3/c1-13-17(12-26-27(13)4)20-16(11-24)22(25)28(14-6-5-7-15(8-14)29(31)32)18-9-23(2,3)10-19(30)21(18)20/h5-8,12,20H,9-10,25H2,1-4H3/t20-/m0/s1
3260.8471621506
-1436.0779245
1-A
14302.1263
114
414
528
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0.03832 0.08507 0.10402 0.15186 0.15432 0.18931 0.19356 0.19933 0.21331 0.22618 0.23099 0.23524 0.24010 0.25110 0.25634 0.26371 0.27035 0.27760 0.28378 0.28523 0.28578 0.29216 0.29824 0.29880 0.30330 0.31004 0.31515 0.32406 0.32726 0.33386 0.33928 0.34484 0.35015 0.35606 0.36299 0.36605 0.38162 0.38530 0.39189 0.39358 0.39623 0.40069 0.40661 0.41628 0.42556 0.43126 0.43247 0.45072 0.46304 0.46686 0.47078 0.49146 0.50050 0.50904 0.51628 0.51687 0.51845 0.53178 0.53913 0.54913 0.55857 0.59015 0.60603 0.62021 0.63098 0.65675 0.66620 0.67406 0.67781 0.68723 0.69385 0.69619 0.69993 0.70455 0.71126 0.71415 0.72332 0.72633 0.73167 0.73966 0.74292 0.75815 0.76465 0.76545 0.77455 0.78040 0.78708 0.78965 0.79869 0.80871 0.81248 0.81754 0.82567 0.83052 0.83557 0.83856 0.85414 0.85764 0.86630 0.87187 0.87638 0.88137 0.88852 0.89356 0.90614 0.91381 0.92295 0.92647 0.93777 0.94519 0.95373 0.95523 0.96650 0.97195 0.97554 0.97760 0.97908 0.98503 0.98754 0.99960 1.00511 1.00948 1.01515 1.02402 1.03313 1.03589 1.05102 1.05276 1.05533 1.06341 1.06678 1.07809 1.09009 1.09111 1.09600 1.09927 1.11245 1.11737 1.12080 1.12579 1.12883 1.13328 1.14197 1.14551 1.14810 1.15557 1.15756 1.15918 1.16205 1.16407 1.17003 1.17253 1.17683 1.18557 1.18656 1.19291 1.19575 1.20425 1.20613 1.21475 1.21665 1.22174 1.22928 1.23188 1.23500 1.24232 1.24641 1.24877 1.25609 1.26462 1.26834 1.27149 1.27799 1.28398 1.29750 1.30522 1.31282 1.31829 1.32351 1.33680 1.34657 1.35671 1.36849 1.37351 1.39237 1.40484 1.42539 1.42850 1.44139 1.46005 1.46288 1.46801 1.47324 1.49380 1.50441 1.51226 1.53303 1.53812 1.54850 1.55263 1.56127 1.57265 1.59072 1.60836 1.62584 1.62907 1.63347 1.64558 1.64901 1.65223 1.67321 1.68199 1.68526 1.69150 1.70403 1.71622 1.71725 1.72074 1.73439 1.76084 1.76319 1.78203 1.78878 1.80112 1.80319 1.81718 1.82412 1.84322 1.84488 1.87001 1.88241 1.89443 1.90853 1.92705 1.93371 1.94565 1.95914 1.96497 1.98373 1.99105 2.00196 2.00847 2.02008 2.02519 2.03938 2.04585 2.05467 2.06730 2.07118 2.08661 2.08986 2.09092 2.10573 2.10785 2.11965 2.12439 2.14108 2.15203 2.15591 2.16439 2.16944 2.18140 2.18477 2.19460 2.20558 2.21367 2.21689 2.22149 2.23106 2.23719 2.25108 2.26144 2.26490 2.27611 2.27887 2.28519 2.29258 2.30051 2.31039 2.33351 2.34542 2.34886 2.36369 2.37108 2.38166 2.38580 2.39413 2.40086 2.40531 2.41725 2.43202 2.44077 2.44971 2.45433 2.45867 2.46017 2.47247 2.47671 2.49150 2.49742 2.51087 2.51837 2.52585 2.53105 2.55929 2.56775 2.57103 2.57539 2.58015 2.58555 2.59316 2.60957 2.61408 2.62252 2.63051 2.63939 2.64441 2.65765 2.68248 2.70543 2.71414 2.72153 2.73010 2.73392 2.74068 2.75089 2.76196 2.78725 2.80251 2.81345 2.83171 2.83973 2.85067 2.86282 2.86380 2.87900 2.90116 2.90865 2.92191 2.94380 2.95022 2.95517 2.97133 2.98677 2.99202 3.00452 3.01620 3.02887 3.03665 3.05218 3.06620 3.07718 3.08866 3.09617 3.10834 3.11903 3.12933 3.13291 3.14035 3.14540 3.18966 3.20178 3.20775 3.22516 3.24487 3.28044 3.28641 3.30000 3.31392 3.37779 3.38462 3.42777 3.47950 3.48216 3.51823 3.56492 3.58906 3.62107 3.64766 3.67886 3.80987 3.85892 4.16185 4.29726 4.31066 4.37703 4.44406 4.47602 4.48759 4.49595 4.53524 4.55718 4.58627 4.59223 4.60871 4.64674 4.65354 4.69369 4.72706 4.73456 4.75138 4.76571 4.80354 4.81725 4.82637 4.86112 4.87730 4.99317 5.08719 5.09652 5.15131 5.16845 5.20171 5.30526
9.51683
-1.3104 2.9568 -4.0315
5.1684
|XX|YY|ZZ|XY|XZ|YZ|
-209.9418 -194.1557 -192.0659 7.4267 -1.6148 6.7183
|XX|YY|ZZ|XY|XZ|YZ|
-11.2206 4.5654 6.6553 7.4267 -1.6148 6.7183
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
389.1892 67.0832 -47.0880 -87.0081 -5.7199 -82.8177 -65.1101 23.9049 -34.6448 13.5381
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-13323.4417 -4639.5504 -2198.5776 -230.9492 -96.9884 174.7742 91.9771 -55.9738 155.2534 -2943.0497 -2394.6722 -1221.4066 87.4272 -130.8274 218.4379
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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|
16.3499 25.7545 35.6603 39.6872 43.2934 44.2515 47.5419 62.0771 69.5674 91.5405 99.0563 111.7769 127.4506 134.8190 148.6986 155.5459 186.7204 196.9420 224.3344 233.8755 248.6323 274.0340 278.4448 292.5928 298.7707 305.4253 311.5876 315.7477 331.8123 352.1800 362.4880 380.4610 399.9256 418.2052 429.7895 440.9540 453.1979 486.9232 489.5350 514.9639 521.9143 550.6154 564.9465 587.0218 595.1281 608.8355 620.6626 660.5076 673.0216 697.0615 702.2616 714.2659 714.6771 730.4350 757.4569 763.0653 780.6573 800.5628 822.1176 844.7262 856.6710 872.9551 893.8886 910.8565 924.3951 930.9716 988.7832 997.6189 1005.5167 1024.3624 1032.4515 1035.4624 1042.9194 1066.9446 1079.8908 1086.1926 1095.2378 1128.2020 1136.2894 1139.1103 1144.7746 1158.9607 1169.6395 1193.1814 1198.2446 1215.2149 1228.9867 1240.5448 1257.2803 1258.0345 1268.6770 1279.7935 1291.2881 1314.4314 1322.1645 1327.1776 1338.1277 1364.6798 1391.9891 1417.9652 1428.8152 1448.4147 1451.5188 1455.6910 1472.7228 1491.2746 1501.8347 1523.6948 1543.8761 1551.4812 1561.0693 1564.0264 1573.5438 1579.7310 1596.2255 1606.0779 1613.6838 1622.2194 1624.7935 1634.1761 1635.7880 1638.3147 1641.8240 1642.6192 1649.6517 1652.3898 1658.4168 1660.7719 1676.0127 1772.7204 1779.2793 1786.2612 1801.5826 1842.9647 1871.5007 1884.0478 1973.3852 2567.7537 3191.9299 3197.9158 3202.8830 3210.4963 3211.9421 3224.7021 3256.5085 3260.2486 3263.6704 3264.2954 3268.6938 3274.1056 3278.1894 3281.6000 3283.2870 3341.8791 3353.1090 3387.9072 3403.5642 3422.6570 3431.2059 3441.4210 3792.6479 3894.4499
5.9995 7.1919 3.3055 1.8701 6.1273 3.4048 2.7117 4.9362 5.1144 3.1123 4.0325 1.4697 5.3801 4.8575 4.3514 3.2051 4.4088 5.3683 3.5156 3.3640 1.2255 2.8195 2.0439 4.2635 3.4615 4.1655 3.6564 1.5732 3.4116 4.0134 1.1603 2.7880 4.6042 2.8675 4.6357 6.6436 4.2529 3.3678 3.2959 3.9354 4.9094 4.2268 4.6951 6.9869 5.8794 5.8152 4.7608 4.6119 3.6714 2.6347 6.7551 3.5608 5.8571 3.3303 5.3703 4.0985 2.2872 4.6460 3.0699 4.4492 4.7286 5.2072 3.9898 4.0698 5.2779 1.9657 1.4648 1.8932 3.8354 2.6783 1.7026 1.5243 2.3453 1.5440 2.0432 1.4068 6.1078 2.9188 1.3816 1.5032 1.7135 2.3630 1.5124 3.0286 1.7776 2.4173 2.5910 2.1053 1.4890 1.4491 2.5469 2.9354 1.7646 1.8141 1.7321 1.6415 2.1985 2.6438 2.9279 2.2693 1.6130 2.1462 1.7088 1.9453 2.0370 3.0374 2.4552 3.6701 2.6467 2.8072 1.3450 2.5678 1.5891 1.2381 3.1385 1.2330 1.0964 1.0445 1.0841 1.0477 1.1961 1.0472 5.2047 1.1337 1.3161 1.0646 1.0586 2.9484 2.9189 5.9016 5.9284 3.0727 6.3035 1.8112 11.8624 4.2318 12.0349 12.6925 1.0666 1.0446 1.0566 1.0452 1.0429 1.0373 1.0849 1.1029 1.1023 1.1016 1.1009 1.0963 1.0988 1.0992 1.1060 1.0962 1.1014 1.0905 1.0963 1.0959 1.0940 1.0949 1.0492 1.0998
0.0009 0.0028 0.0025 0.0017 0.0068 0.0039 0.0036 0.0112 0.0146 0.0154 0.0233 0.0108 0.0515 0.0520 0.0567 0.0457 0.0906 0.1227 0.1042 0.1084 0.0446 0.1247 0.0934 0.2151 0.1820 0.2289 0.2092 0.0924 0.2213 0.2933 0.0898 0.2378 0.4339 0.2955 0.5045 0.7611 0.5146 0.4704 0.4654 0.6149 0.7879 0.7550 0.8829 1.4185 1.2269 1.2700 1.0805 1.1855 0.9798 0.7543 1.9628 1.0703 1.7626 1.0469 1.8154 1.4060 0.8212 1.7544 1.2225 1.8705 2.0446 2.3380 1.8783 1.9894 2.6572 1.0038 0.8438 1.1101 2.2847 1.6559 1.0693 0.9629 1.5029 1.0356 1.4038 0.9779 4.3167 2.1889 1.0510 1.1492 1.3230 1.8701 1.2191 2.5404 1.5037 2.1033 2.3058 1.9089 1.3867 1.3513 2.4153 2.8327 1.7336 1.8466 1.7840 1.7036 2.3193 2.9010 3.3426 2.6882 1.9402 2.6528 2.1212 2.4287 2.6030 3.9798 3.2627 5.0202 3.7168 3.9812 1.9312 3.7008 2.3182 1.8205 4.7115 1.8739 1.6821 1.6195 1.6862 1.6485 1.8857 1.6560 8.2661 1.8022 2.1102 1.7127 1.7154 4.7914 4.8309 10.9271 11.0580 5.7764 12.0542 3.6246 24.4795 8.8504 27.6132 49.3065 6.4029 6.2939 6.3859 6.3475 6.3389 6.3553 6.7786 6.9073 6.9177 6.9157 6.9302 6.9240 6.9573 6.9745 7.0249 7.2131 7.2958 7.3745 7.4825 7.5643 7.5885 7.6404 8.8919 9.8276
0.8979 1.7042 3.8481 3.5675 0.5205 1.1948 2.3565 0.1615 0.3103 3.2124 0.3373 0.5755 2.9684 0.1911 3.2867 1.6638 1.1775 0.9405 5.5805 3.2374 1.6773 5.4292 1.3546 2.8794 1.1527 4.9871 4.7538 0.9167 2.2391 25.5882 109.5321 1.7834 1.4463 1.5769 0.8067 3.9092 10.2335 4.7883 4.9668 4.2147 4.9556 7.6948 0.3053 0.8821 4.0161 2.4032 29.2922 21.4925 5.5990 90.6119 6.8969 18.7843 5.1359 24.9634 37.5293 41.3793 97.2815 19.4410 39.6048 2.5507 24.7705 51.1879 9.7556 3.5072 44.8255 10.2342 6.6107 2.8421 6.4253 3.5638 5.3927 1.5311 30.3828 0.0366 3.5264 4.7878 4.1792 22.9623 0.7159 5.1744 10.4781 21.0497 1.7395 3.0021 5.9113 10.1214 15.3298 30.2164 2.9602 11.0543 25.5487 7.0846 19.0062 14.8129 12.4478 4.6048 2.9388 3.8750 252.2441 12.1306 13.9916 25.7155 9.6573 25.6554 20.1362 14.6865 10.2233 102.4161 35.0322 270.0251 27.2858 79.6177 6.4639 8.0239 10.0611 0.7037 4.9269 5.6684 0.7062 0.3311 12.9742 13.7432 365.3298 26.2293 2.0103 2.7285 5.6451 16.2170 41.0519 85.4410 48.4312 178.4127 155.9985 22.9620 343.6292 451.6701 371.2860 120.9038 13.0758 18.0034 41.5074 20.6282 18.5857 82.9827 9.6573 17.6972 16.8531 6.8615 15.8496 54.5533 18.5368 62.0990 34.7206 12.9552 5.8740 5.9539 4.2643 19.6034 6.2914 2.1727 39.2235 31.8442
0.6019 2.1217 1.5743 1.3479 2.7306 0.9274 2.6158 2.1218 2.8812 0.9322 1.0822 0.6094 1.8427 0.6333 0.3630 0.3047 1.8435 1.7697 2.0579 0.7065 0.2187 1.6982 0.0509 1.0634 3.4968 0.9640 3.2264 1.3344 1.1681 1.4769 3.0959 1.4743 5.1459 0.6156 0.8513 1.3552 2.1292 1.3939 1.6751 0.6186 3.3117 9.7566 1.4510 0.7294 1.6004 2.6786 2.2778 0.8994 2.1878 2.2248 3.7868 8.7160 1.7575 3.2817 1.8531 0.3545 5.0228 7.0864 2.9612 9.4568 9.9223 9.2839 2.2228 11.9079 5.3831 0.7630 1.8631 1.7987 5.3555 4.3291 6.2361 6.7694 3.0374 2.4025 5.9647 1.3994 35.9949 4.7035 0.3609 2.4317 11.6090 3.4068 0.4319 1.5191 2.4615 1.5536 8.4232 11.9559 6.7941 6.7638 7.7704 6.0874 8.5590 2.7394 3.3954 0.3199 0.3593 2.5621 17.1161 3.5753 16.9670 28.4731 1.0548 4.5154 8.3659 7.4413 5.4767 27.7189 12.0255 26.1116 2.7945 10.8621 8.5663 1.0612 1.8034 19.8452 10.5690 20.5050 10.7202 21.8737 19.8469 15.3117 100.8574 9.2917 24.8222 25.0368 0.4684 14.9501 16.2843 4.5964 45.8011 49.7886 28.2570 28.7835 0.4139 128.2889 49.5163 254.5307 21.2331 20.1576 25.8171 214.1902 115.4676 208.4124 51.7837 23.2483 70.2737 13.7348 37.9985 94.8105 56.0796 131.9009 90.0829 35.4480 67.8983 59.6715 92.7996 71.5773 31.6351 110.1350 100.6958 53.3724
0.7451 0.7456 0.7457 0.7497 0.7487 0.7214 0.7491 0.7497 0.7438 0.7426 0.7070 0.7351 0.7029 0.2781 0.6563 0.4871 0.3904 0.7376 0.7460 0.7152 0.7487 0.7045 0.6157 0.4979 0.6458 0.0676 0.1213 0.5243 0.4969 0.6486 0.7433 0.5721 0.3287 0.2899 0.5130 0.5657 0.3587 0.7449 0.7470 0.7466 0.5744 0.0731 0.6347 0.6140 0.6790 0.5997 0.6836 0.7481 0.6610 0.6221 0.1745 0.2219 0.6016 0.2553 0.2220 0.7445 0.6957 0.2992 0.4033 0.4097 0.3765 0.4425 0.6939 0.2064 0.4416 0.7389 0.7468 0.1425 0.4723 0.7190 0.7173 0.7408 0.7468 0.5671 0.7245 0.7095 0.0919 0.2432 0.6432 0.7355 0.3244 0.1596 0.6874 0.6253 0.3371 0.7458 0.2172 0.2759 0.6683 0.4354 0.6666 0.5928 0.7169 0.6802 0.7070 0.6217 0.4625 0.4711 0.6967 0.5595 0.3063 0.3059 0.5024 0.7411 0.1619 0.4027 0.3196 0.4431 0.7193 0.6857 0.7327 0.6921 0.7476 0.6910 0.5148 0.3308 0.7430 0.7387 0.6646 0.7485 0.7485 0.7302 0.2305 0.5433 0.7489 0.6342 0.7473 0.1758 0.4045 0.3888 0.4958 0.6195 0.7142 0.3467 0.6499 0.1473 0.3372 0.3119 0.4045 0.1352 0.3761 0.0033 0.0814 0.0531 0.2184 0.7080 0.7453 0.4699 0.6655 0.6157 0.4286 0.5709 0.7440 0.5822 0.6425 0.7366 0.1820 0.2410 0.2319 0.2457 0.1304 0.7112
0.8540 0.8543 0.8543 0.8570 0.8563 0.8382 0.8566 0.8570 0.8531 0.8523 0.8283 0.8473 0.8255 0.4352 0.7925 0.6551 0.5616 0.8490 0.8545 0.8340 0.8563 0.8266 0.7621 0.6648 0.7848 0.1267 0.2164 0.6879 0.6639 0.7868 0.8528 0.7278 0.4948 0.4495 0.6782 0.7226 0.5280 0.8538 0.8552 0.8549 0.7296 0.1363 0.7765 0.7609 0.8088 0.7497 0.8121 0.8559 0.7959 0.7670 0.2971 0.3632 0.7513 0.4068 0.3634 0.8535 0.8206 0.4606 0.5748 0.5812 0.5471 0.6135 0.8193 0.3421 0.6126 0.8498 0.8550 0.2494 0.6416 0.8365 0.8354 0.8511 0.8550 0.7237 0.8402 0.8300 0.1683 0.3912 0.7828 0.8476 0.4899 0.2752 0.8148 0.7695 0.5042 0.8544 0.3569 0.4325 0.8012 0.6067 0.7999 0.7444 0.8351 0.8097 0.8283 0.7668 0.6325 0.6404 0.8212 0.7175 0.4690 0.4684 0.6688 0.8513 0.2788 0.5742 0.4843 0.6141 0.8368 0.8136 0.8457 0.8180 0.8555 0.8173 0.6797 0.4972 0.8526 0.8497 0.7985 0.8562 0.8561 0.8441 0.3747 0.7041 0.8564 0.7761 0.8554 0.2991 0.5760 0.5599 0.6630 0.7651 0.8332 0.5149 0.7878 0.2567 0.5044 0.4755 0.5760 0.2382 0.5466 0.0066 0.1506 0.1009 0.3585 0.8291 0.8541 0.6394 0.7992 0.7622 0.6000 0.7268 0.8532 0.7359 0.7824 0.8483 0.3080 0.3884 0.3765 0.3944 0.2307 0.8312
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
6 6 6 6 7 7 6 6 1 6 6 7 6 6 6 8 6 6 6 6 6 6 6 6 6 6 6 7 8 8 7 6 7 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 14.00307 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 14.00307 12.00000 14.00307 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
8379.4535 19961.1272 23204.0787
0.99997 -0.00703 -0.00226 0.00706 0.99989 0.01326 0.00217 -0.01327 0.99991
1
0.01034 0.00434 0.00373
0.21538 0.09041 0.07778
23.52 37.05 51.31 57.10 62.29 63.67 68.40 89.32 100.09 131.71 142.52 160.82 183.37 193.97 213.94 223.80 268.65 283.36 322.77 336.49 357.73 394.27 400.62 420.98 429.86 439.44 448.31 454.29 477.40 506.71 521.54 547.40 575.40 601.70 618.37 634.43 652.05 700.57 704.33 740.92 750.92 792.21 812.83 844.59 856.26 875.98 893.00 950.32 968.33 1002.92 1010.40 1027.67 1028.26 1050.93 1089.81 1097.88 1123.19 1151.83 1182.84 1215.37 1232.56 1255.99 1286.11 1310.52 1330.00 1339.46 1422.64 1435.35 1446.71 1473.83 1485.47 1489.80 1500.53 1535.10 1553.72 1562.79 1575.80 1623.23 1634.87 1638.93 1647.08 1667.49 1682.85 1716.72 1724.01 1748.42 1768.24 1784.87 1808.95 1810.03 1825.34 1841.34 1857.88 1891.17 1902.30 1909.51 1925.27 1963.47 2002.76 2040.14 2055.75 2083.95 2088.41 2094.41 2118.92 2145.61 2160.81 2192.26 2221.29 2232.24 2246.03 2250.29 2263.98 2272.88 2296.61 2310.79 2321.73 2334.01 2337.72 2351.21 2353.53 2357.17 2362.22 2363.36 2373.48 2377.42 2386.09 2389.48 2411.41 2550.55 2559.99 2570.03 2592.08 2651.62 2692.67 2710.72 2839.26 3694.42 4592.48 4601.09 4608.23 4619.19 4621.27 4639.63 4685.39 4690.77 4695.69 4696.59 4702.92 4710.71 4716.58 4721.49 4723.92 4808.22 4824.38 4874.44 4896.97 4924.44 4936.74 4951.44 5456.77 5603.24
0.482835
0.510923
0.511868
0.421435
-1435.595090
-1435.567001
-1435.566057
-1435.656490
3.033138D-04
MUNgauss
RevisionA2.0
retrievium
11-Jan-2021
DUDE Cc1c(cnn1C)[C@@H]2C(=C(N(C3=C2C(=O)CC(C3)(C)C)c4cccc(c4)[N+](=O)[O-])N)C#N C00679854
RHF
6-31G(d)
(6D,10F)
C1
432.190989
|X|Y|Z|
58.096742 96.813316 39.421271
60.525609
21
|36.858105|
|12.722043|36.858105|
|7.270810|13.878237|36.858105|
|5.183494|8.699777|13.484127|36.858105|
|5.229624|8.547754|8.466848|14.668583|53.358707|
|7.668103|14.143574|8.736474|9.105013|19.431872|53.358707|
|6.301197|7.596785|5.300449|5.501350|10.800504|17.966636|36.858105|
|5.732620|7.310435|12.583784|7.260581|6.994277|7.074986|3.780524|36.858105|
|6.551828|7.018245|9.015589|5.520766|5.963975|6.506969|3.652075|17.600115|0.500000|
|4.232673|5.144575|7.567740|6.037971|5.967361|5.669570|3.196656|12.571817|0.249690|36.858105|
|3.326760|3.972971|5.478542|5.090076|5.168199|4.703961|2.746086|7.573154|0.162145|14.194880|36.858105|
|3.083807|3.655335|4.932648|4.723770|4.872857|4.402774|2.598826|6.567571|0.141872|7.990246|13.654576|53.358707|
|3.440544|4.043740|5.451221|4.880929|5.070055|4.724489|2.765424|7.583815|0.163432|6.856023|7.882439|18.384803|36.858105|
|4.481395|5.329391|7.559593|5.756359|5.865359|5.742671|3.243116|12.562669|0.251299|7.735783|6.838207|10.845893|14.278471|36.858105|
|4.634362|5.023162|5.959875|4.648816|5.246808|5.444567|3.210744|7.469948|0.198106|4.996274|4.473611|6.912601|7.802474|12.846290|36.858105|
|5.769948|5.614654|5.907552|4.390536|5.214374|5.797734|3.480956|6.798030|0.209147|4.503792|3.834571|5.495099|5.411884|8.147117|15.902881|73.516695|
|3.489204|3.736454|4.240373|3.717038|4.376871|4.405272|2.726101|4.855203|0.127370|3.795601|3.696341|6.062987|6.639208|7.435716|12.605596|14.314902|36.858105|
|2.869688|3.089296|3.593048|3.261079|3.797624|3.715649|2.322858|4.294208|0.111113|3.705610|3.875292|6.817182|7.425101|6.492248|7.516029|9.469154|12.430033|36.858105|
|2.858489|3.226495|3.973748|3.740919|4.178164|3.923942|2.398347|4.851707|0.116587|4.449457|5.069368|10.477897|12.577080|7.592820|6.546417|8.257629|7.648603|12.376214|36.858105|
|2.729215|2.823267|3.219372|2.842563|3.344764|3.342882|2.118913|3.996737|0.109857|3.573239|3.686954|6.095125|5.953738|5.519987|6.191568|8.749975|7.559199|12.387786|7.535301|36.858105|
|2.401967|2.564092|2.881604|2.728658|3.290229|3.198151|2.057781|3.235095|0.084501|2.897119|3.062636|5.214199|4.923895|4.355691|4.923350|7.013339|7.592221|12.424336|7.616330|7.627986|36.858105|
|2.565753|3.012756|3.838901|3.980055|4.317178|3.814648|2.319904|4.497540|0.103078|5.236341|7.813815|18.067817|7.745765|5.233832|3.908244|5.703980|3.747553|4.348447|6.670110|3.809521|3.662515|36.858105|
|2.494565|2.994820|3.766754|4.235767|4.660434|3.953114|2.412296|4.022127|0.091893|4.462443|5.895218|10.590641|5.903487|4.496014|3.526863|5.259544|3.429982|3.762754|5.358200|3.189136|3.338012|13.712993|36.858105|
|2.123602|2.488224|2.984383|3.345458|3.900006|3.350301|2.112553|3.112840|0.074100|3.402196|4.243495|6.970743|4.241062|3.418456|2.860526|4.379052|2.873159|3.173060|4.212130|2.743234|2.987300|7.910049|13.765898|36.858105|
|1.907497|2.177584|2.564961|2.765248|3.273607|2.895792|1.853906|2.744553|0.067059|3.025020|3.773817|6.139577|3.757734|3.026249|2.584763|3.985485|2.635365|3.006067|3.897837|2.686932|2.893011|6.832362|7.934722|13.757848|36.858105|
|1.943551|2.190896|2.596714|2.700840|3.158141|2.848228|1.815436|2.893238|0.071277|3.249195|4.182994|7.009262|4.147702|3.237324|2.733006|4.180165|2.779865|3.291166|4.347624|3.034896|3.104390|8.003024|6.959915|8.023572|13.797334|36.858105|
|2.211774|2.507239|3.054634|3.097119|3.512369|3.183569|1.990999|3.567921|0.086485|4.118261|5.703360|10.623434|5.629343|4.092140|3.288479|4.916350|3.268144|3.957661|5.622593|3.674450|3.499825|13.785625|7.948951|6.856996|7.865693|13.766140|36.858105|
|1.723112|1.901286|2.200610|2.251693|2.689669|2.470085|1.600701|2.448033|0.061997|2.720229|3.351739|5.307943|3.323472|2.705776|2.363382|3.683121|2.427281|2.880146|3.551911|2.766736|2.795900|5.135749|4.539795|5.134471|7.780698|13.055624|7.793315|53.358707|
|1.579016|1.737130|1.982751|2.050263|2.489339|2.284104|1.496714|2.158126|0.054970|2.365182|2.832546|4.373618|2.817086|2.357957|2.098640|3.310082|2.167865|2.520070|3.013998|2.404862|2.506045|4.096529|3.913388|4.681742|7.090828|8.385711|5.430662|21.750647|73.516695|
|1.716889|1.870645|2.157277|2.160087|2.578399|2.401045|1.557736|2.446272|0.062852|2.728455|3.338257|5.214891|3.300202|2.704724|2.374286|3.713854|2.429557|2.920650|3.521648|2.920076|2.804493|4.694868|3.919120|4.100490|5.426392|8.382988|7.115795|21.719563|16.009494|73.516695|
|2.779518|3.232753|4.128815|4.078284|4.413445|3.995179|2.419637|5.014379|0.118340|7.928595|13.832739|11.109062|5.244545|4.582358|3.385364|5.346298|2.950386|3.143035|3.980044|3.054678|2.620783|7.007063|5.542613|4.308084|3.976076|4.450595|5.825146|4.911121|5.410525|6.372830|53.358707|
|4.096290|4.704562|5.980999|4.983655|5.405841|5.309518|3.111694|7.529027|0.196139|13.306138|7.992877|7.047758|4.537957|5.040191|3.817605|6.558190|3.018941|2.933897|3.348136|2.918033|2.393635|3.965819|3.537045|2.870092|2.607871|2.775465|3.356087|3.271622|3.778332|4.315099|9.246479|36.858105|
|3.747985|4.096746|4.731616|4.122212|4.783577|4.789800|2.931561|5.356161|0.149747|7.409847|5.581035|5.446902|3.573512|3.905629|3.168521|5.591171|2.581662|2.509961|2.795216|2.527433|2.100452|3.279182|2.994877|2.523116|2.326505|2.459279|2.884388|2.965168|3.468720|3.923729|7.373087|16.720072|53.358707|
|17.545799|8.893740|5.746880|4.504455|6.443257|9.244226|6.360035|4.681517|0.146581|3.793284|3.019826|3.740458|2.960981|3.677496|3.693277|7.790967|2.915315|2.481112|2.492988|2.393016|2.117401|2.330234|2.277645|1.966402|1.776773|1.805504|2.034040|2.196108|2.642710|2.859769|3.547229|3.910434|5.116561|0.500000|
|17.556874|8.896305|5.765758|4.502317|6.421217|9.192521|6.252385|4.713843|0.144714|3.550910|2.923094|3.817584|3.187230|4.073124|4.526145|10.359660|3.543260|2.838903|2.750602|2.674159|2.417981|2.381211|2.334763|2.012639|1.813439|1.839195|2.071757|2.231552|2.685759|2.899621|3.360469|3.364275|4.216019|0.300968|0.500000|
|17.660105|8.937598|6.824160|4.658062|5.949760|7.705000|4.669848|6.432960|0.235633|4.607082|3.540974|4.445070|3.693917|4.952105|5.187144|12.107126|3.743095|3.089473|3.033902|3.025730|2.529216|2.655246|2.513301|2.128682|1.933655|2.000961|2.306428|2.424826|2.881176|3.187576|3.967539|4.436228|5.455363|0.301094|0.303677|0.500000|
|4.048235|5.881046|8.503326|17.775155|12.632740|8.336793|4.321279|6.314465|0.132080|6.022965|5.670148|7.317902|5.178651|5.499112|4.265466|6.841927|3.582973|3.290567|3.967402|2.834316|2.782731|4.725673|5.347549|4.056981|3.216461|3.078945|3.525703|3.403898|4.037381|4.198293|6.285740|4.823096|5.399646|0.100545|0.100435|0.105327|0.500000|
|6.413330|6.727970|4.723549|4.644755|8.222302|12.404010|17.587676|3.542319|0.097226|2.934556|2.542973|3.340652|2.669594|3.151218|3.265468|6.463693|2.804844|2.344243|2.361586|2.138412|2.090573|2.192128|2.260413|1.991565|1.763142|1.734164|1.899378|2.094883|2.561341|2.672282|3.036917|2.818783|3.606328|0.172940|0.202919|0.131562|0.104189|0.500000|
|6.128336|6.595591|4.715684|4.707782|8.420738|12.378096|17.573685|3.526743|0.097141|3.076797|2.621634|3.309754|2.543577|2.960962|2.900667|5.625452|2.460095|2.133700|2.201889|1.985671|1.891288|2.169917|2.232050|1.967726|1.745427|1.719182|1.883485|2.079513|2.541795|2.656061|3.194939|3.120895|4.120747|0.196380|0.160491|0.127688|0.105928|0.300015|0.500000|
|4.693139|5.721590|4.551912|5.165783|10.674833|12.697881|17.670234|3.348297|0.087918|2.927563|2.590985|3.371522|2.600848|2.957644|2.898630|5.422677|2.536973|2.195107|2.289680|1.985268|1.976138|2.263607|2.403485|2.132343|1.858798|1.796190|1.945126|2.152957|2.647278|2.715807|3.158771|2.837001|3.649832|0.130513|0.130360|0.103869|0.118478|0.300175|0.300243|0.500000|
|3.342902|3.405694|3.663650|3.203949|3.908934|4.037967|2.577021|4.085902|0.112951|3.256073|3.124423|4.905320|4.910131|5.546750|9.007055|13.588616|17.587188|8.735955|5.514876|6.940686|6.785056|3.107246|2.871766|2.477155|2.308870|2.431905|2.798272|2.961779|3.493286|3.903004|3.497358|2.699128|3.210575|0.078185|0.096964|0.100248|0.084642|0.075054|0.065099|0.066354|0.500000|
|3.401331|3.765402|4.238728|3.920128|4.687795|4.618248|2.863111|4.481939|0.113606|3.548920|3.491669|5.732200|5.977356|6.432645|9.054872|11.710414|17.487720|8.824257|6.915001|5.499744|7.068898|3.703523|3.567448|3.007774|2.699004|2.765273|3.173722|3.250905|3.838248|4.167328|3.849693|2.846589|3.333317|0.079232|0.097358|0.097346|0.105781|0.082084|0.070427|0.075130|0.302266|0.500000|
|2.721248|3.129340|3.814937|3.801494|4.299024|3.937099|2.418797|4.311523|0.102341|3.970395|4.520315|8.978248|8.966125|6.203184|5.550347|7.338600|6.690920|8.819341|17.514036|5.520041|7.321259|6.621449|6.047194|4.807450|4.269884|4.484153|5.410709|4.859931|5.506518|6.040576|5.017613|3.059902|3.522109|0.066277|0.073504|0.078165|0.114941|0.066058|0.061029|0.065165|0.137968|0.197427|0.500000|
|2.524585|2.803898|3.393990|3.231564|3.666820|3.444728|2.141051|4.139255|0.102116|4.088721|4.887437|10.040320|8.930284|5.762835|4.960695|6.772609|5.563824|8.855623|17.590171|7.177473|6.761107|7.157377|5.295833|4.346368|4.291673|5.148435|6.967723|5.774570|6.173173|7.656135|5.527586|3.174571|3.658049|0.062362|0.067180|0.074642|0.096270|0.058326|0.055332|0.057082|0.123634|0.140198|0.304881|0.500000|
|2.636178|2.653636|2.923789|2.580003|3.107947|3.156662|2.036783|3.502581|0.099115|3.090346|3.102871|4.905270|4.590531|4.559760|5.513857|8.464000|6.911608|8.778067|5.481819|17.553430|6.932772|3.140654|2.725832|2.395191|2.347957|2.602588|3.043760|3.290040|3.809169|4.522975|3.576381|2.608309|3.133687|0.064423|0.073088|0.081256|0.070455|0.057822|0.053145|0.052894|0.208627|0.141944|0.123392|0.143880|0.500000|
|2.399098|2.494498|2.842664|2.573334|3.043223|3.005624|1.922453|3.477725|0.094627|3.285314|3.517702|5.849192|5.232896|4.549035|4.690820|6.890000|5.490974|8.765569|6.827305|17.543100|7.004372|3.842596|3.161989|2.780408|2.808237|3.259572|3.930322|4.149675|4.659820|5.860047|4.111041|2.730697|3.254181|0.059476|0.064966|0.073081|0.072526|0.053532|0.050367|0.050494|0.141260|0.123071|0.143554|0.213658|0.301822|0.500000|
|3.009396|3.086839|3.564772|3.039860|3.527672|3.561592|2.231835|4.695269|0.133099|4.179199|4.198881|6.698576|6.534258|6.438720|6.847086|9.812647|6.800327|8.685884|6.832269|17.568062|5.499336|3.922866|3.216126|2.714253|2.638553|2.996550|3.717066|3.693790|4.166914|5.127185|4.613002|3.374060|3.926600|0.073002|0.080287|0.095163|0.083266|0.062175|0.058530|0.057461|0.170820|0.138582|0.138187|0.179447|0.302124|0.301812|0.500000|
|2.378688|2.581571|2.892420|2.817540|3.428228|3.286905|2.120087|3.130203|0.080373|2.795081|2.956946|5.024414|4.657213|4.141461|4.613191|6.640248|6.932019|8.743495|6.904362|5.506516|17.543622|3.638601|3.480397|3.151152|2.986891|3.093470|3.397312|3.733213|4.438452|4.765158|3.464143|2.313984|2.769011|0.058280|0.066954|0.068270|0.080477|0.059859|0.053601|0.057150|0.168027|0.213286|0.219047|0.163845|0.141349|0.141699|0.122279|0.500000|
|2.168635|2.313784|2.607782|2.496066|3.010765|2.905034|1.879628|2.945647|0.076984|2.742878|2.972750|5.081160|4.511487|3.836668|4.061689|5.935130|5.499291|8.761288|6.941938|6.924700|17.537615|3.716169|3.330938|3.058035|3.067833|3.368156|3.741577|4.224818|4.920414|5.590381|3.548505|2.290327|2.752759|0.053826|0.060057|0.063457|0.071696|0.052624|0.048415|0.050403|0.138969|0.143060|0.184366|0.201202|0.169940|0.209632|0.141157|0.301264|0.500000|
|2.324750|2.422100|2.650131|2.483376|3.051492|3.019796|1.973688|2.940030|0.078857|2.610845|2.694652|4.399652|4.050894|3.812552|4.523419|6.806618|6.870310|8.780139|5.510231|6.985386|17.550244|3.055259|2.815896|2.554362|2.485939|2.651038|2.945079|3.325136|3.945953|4.396715|3.172924|2.205360|2.666404|0.057093|0.065896|0.068197|0.069179|0.056334|0.050575|0.052464|0.200863|0.173570|0.145524|0.139683|0.209205|0.174301|0.141353|0.301562|0.301766|0.500000|
|2.762942|3.436954|4.423166|5.343647|5.696287|4.624049|2.758673|4.456758|0.098983|4.773384|5.892581|9.770394|5.937957|4.843074|3.763271|5.641949|3.561764|3.691657|5.063821|3.078526|3.234954|8.936411|17.733564|8.919121|5.645652|4.998268|5.660367|4.919744|5.718214|5.728159|7.108527|3.741275|4.274218|0.069635|0.071586|0.076017|0.204082|0.070963|0.069913|0.076858|0.082367|0.105460|0.160755|0.129374|0.074060|0.082433|0.086936|0.095117|0.086881|0.076724|0.500000|
|2.043553|2.400614|2.824260|3.249119|3.897919|3.308550|2.112103|2.841142|0.068159|3.040471|3.619007|5.661263|3.623523|3.060223|2.626982|4.087914|2.644169|2.835780|3.597847|2.447532|2.719759|5.637210|8.928954|17.742092|8.933964|5.684534|4.945641|5.664681|7.156937|6.050584|4.984348|2.624933|3.186724|0.052862|0.054140|0.056193|0.109523|0.055180|0.054467|0.060078|0.064093|0.078208|0.115205|0.100232|0.060434|0.068242|0.067075|0.081029|0.076434|0.065600|0.215161|0.500000|
|1.730659|1.955800|2.258397|2.435213|2.948324|2.624773|1.706166|2.381572|0.059075|2.593134|3.126603|4.897843|3.115404|2.594146|2.273138|3.558143|2.334966|2.633604|3.264711|2.380991|2.598917|4.936646|5.635845|8.867179|17.788986|8.942373|5.627532|9.780830|14.182519|8.832603|4.510192|2.290803|2.829165|0.045087|0.045977|0.048548|0.077514|0.045210|0.044772|0.047785|0.057756|0.066669|0.099072|0.098899|0.058790|0.069329|0.064583|0.074893|0.076907|0.063049|0.123881|0.213533|0.500000|
|2.182125|2.423197|2.920636|2.863163|3.270551|3.029697|1.905298|3.513892|0.087508|4.073157|5.510708|9.704907|5.428034|4.030967|3.282183|4.938781|3.249485|4.025791|5.454753|3.986308|3.506843|8.901251|5.644527|4.948688|5.626011|8.922950|17.779368|9.800182|8.846583|14.260803|7.637261|3.366903|3.961168|0.055828|0.056711|0.064132|0.087874|0.050782|0.050428|0.051254|0.078308|0.085072|0.135349|0.198670|0.090644|0.122693|0.113800|0.091277|0.105720|0.082977|0.124236|0.107484|0.124247|0.500000|
|2.787548|3.200910|3.978999|3.888300|4.311555|3.960110|2.421719|4.697021|0.115247|7.471187|9.499378|8.058341|4.322054|4.041513|3.090484|5.034319|2.667031|2.778041|3.363622|2.743058|2.341686|5.136456|4.401537|3.607892|3.359671|3.669951|4.500424|4.239745|4.792036|5.551846|25.978802|7.951028|9.180022|0.074014|0.068033|0.081140|0.118501|0.061592|0.066341|0.064283|0.065677|0.071002|0.087003|0.094297|0.066849|0.074953|0.084980|0.063186|0.064428|0.058804|0.119700|0.088438|0.080383|0.123514|0.500000|
|2.482887|2.817002|3.488533|3.428554|3.819362|3.500272|2.162554|4.229747|0.103374|5.998561|9.422870|10.164904|4.895372|4.118165|3.150299|4.953220|2.833571|3.120394|3.957797|3.093044|2.637557|7.184778|5.318027|4.345474|4.273942|5.110097|6.916630|5.719902|6.106837|7.606997|25.997234|5.268295|6.068910|0.064765|0.062210|0.072738|0.106513|0.056076|0.058295|0.057835|0.069013|0.074929|0.100907|0.117775|0.073499|0.087345|0.094497|0.070473|0.074369|0.065012|0.130428|0.100338|0.098477|0.195676|0.319691|0.500000|
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