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C[C@@H]1[C@H]([C@@]2(C=C(C=C(N2[C@@H]1C#N)c3ccccc3)c4ccccc4)c5ccccc5)C=O C01[X(C29H24N2O1)] 162 C01 528 N#C[C@@H]1[C@H](C)[C@H]([C@]2(N1C(=CC(=C2)c1ccccc1)c1ccccc1)c1ccccc1)C=O N#C[C@@H]1[C@H](C)[C@H]([C@]2(N1C(=CC(=C2)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)C=O C[C@H]1[C@@H](C#N)N2C(=CC(=C[C@@]2([C]3[CH][CH][CH][CH][CH]3)[C@@H]1C=O)[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][CH]5 InChIKey=DIXSCNWYMGSGQB-WTURZTNBSA-N InChI=1S/C29H24N2O/c1-21-26(20-32)29(25-15-9-4-10-16-25)18-24(22-11-5-2-6-12-22)17-27(31(29)28(21)19-30)23-13-7-3-8-14-23/h2-18,20-21,26,28H,1H3/t21-,26-,28-,29-/m1/s1 InChI=1/C29H24N2O/c1-21-26(20-32)29(25-15-9-4-10-16-25)18-24(22-11-5-2-6-12-22)17-27(31(29)28(21)19-30)23-13-7-3-8-14-23/h2-18,20-21,26,28H,1H3/t21-,26-,28-,29-/m1/s1 3089.8765425651 -1295.8865228 1-A 12429.3282 110 418 528 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0.2247 1.4034 11.3109 2.1575 0.7031 5.3224 30.2461 17.8967 51.1268 4.5432 12.0624 17.4043 38.9992 58.3206 6.5239 19.7270 8.7642 0.4086 0.2860 0.0836 16.1849 7.6135 6.2825 5.1795 2.9770 2.0550 4.9747 16.2921 0.4115 0.8602 1.6567 0.8453 7.2995 1.5262 2.1542 3.4998 0.0006 2.6838 0.3220 1.3561 4.0341 1.0358 2.6442 3.3101 0.9914 1.6885 3.8142 4.1662 7.5935 0.1639 0.7550 1.3310 33.5816 46.2074 5.8158 3.9606 0.8183 5.0376 10.7699 4.9012 11.6897 15.1112 48.7311 17.7040 3.4856 3.1377 5.6056 9.8438 20.8509 3.2617 0.8404 33.0704 2.0600 19.8129 32.5285 26.4420 11.6800 2.7042 6.6664 13.6932 12.6204 6.3588 4.5741 30.7459 16.5289 16.2164 5.0067 3.4457 4.9875 26.8581 3.4374 8.7465 33.2847 43.4327 218.8408 3.2784 57.8223 30.6283 16.5546 15.4661 25.5738 15.4743 25.2252 4.8974 1.0727 1.1083 2.2291 13.4111 2.4002 14.1998 31.5505 37.0841 43.7043 48.4924 18.5430 17.8394 3.6296 9.7492 7.8851 11.7105 1.5978 2.6284 4.4211 12.1456 3.5170 6.7382 2.4400 3.9081 0.4708 2.0691 3.8743 2.5311 1.5236 3.4120 2.6305 2.6288 1.3730 0.8322 2.3620 2.9193 1.0879 6.6641 3.2743 1.6291 1.1442 1.4118 1.0579 5.4430 1.1853 1.8121 0.1185 0.1700 2.7376 1.4305 1.3668 1.4275 2.8074 1.7716 5.1709 3.6139 3.3075 1.8479 8.5602 3.3013 2.0574 3.8638 1.2591 3.4860 2.9621 1.8375 0.5827 5.4690 1.8190 0.6545 0.7450 2.1645 3.1161 3.8977 3.3402 1.1074 5.0053 4.8646 7.9478 1.4509 8.0303 2.1228 3.3128 2.7789 8.9213 25.1711 58.5751 17.9748 46.0093 1.2786 10.3086 0.8749 1.5526 11.7007 0.4727 1.0764 0.4593 5.8866 9.9398 8.6771 3.6879 4.2519 0.5573 0.7246 1.3343 0.9665 6.0432 9.3051 11.6941 2.5878 2.3545 5.7598 7.3698 3.9443 3.9564 7.6706 12.0082 4.3207 5.0468 3.4745 6.5040 44.3464 1.5509 50.4629 6.1932 2.7761 6.0499 2.0460 4.3375 0.5821 5.1518 3.5442 28.4351 12.6164 5.7145 1.2285 2.3866 2.8010 2.7567 19.2370 8.6846 1.5109 0.8717 3.2568 20.4536 10.1652 10.3031 24.6136 30.7538 112.7371 618.0719 100.0498 17.2505 45.6815 50.5997 89.5253 90.4798 17.9394 75.5566 66.7238 38.8111 29.9496 53.0459 39.3863 118.1257 59.3986 47.9865 170.4961 65.0801 51.1357 118.9583 188.5208 280.4954 75.2385 129.7824 83.8265 60.0029 137.8676 0.7499 0.7459 0.7412 0.7080 0.7303 0.7497 0.7181 0.7482 0.6276 0.6393 0.7451 0.7153 0.6621 0.7495 0.6547 0.6330 0.3210 0.2513 0.6747 0.3739 0.3475 0.5662 0.3079 0.4246 0.6000 0.5858 0.6170 0.3093 0.4764 0.5919 0.3865 0.6462 0.1518 0.3648 0.5957 0.6598 0.3802 0.2810 0.3345 0.7409 0.6183 0.7454 0.7234 0.5556 0.6210 0.2670 0.5555 0.0910 0.7432 0.6658 0.6852 0.1996 0.3952 0.5948 0.4364 0.2598 0.4932 0.2329 0.1473 0.4548 0.7438 0.2541 0.4943 0.7316 0.2612 0.6189 0.3158 0.7494 0.4186 0.1977 0.0867 0.4985 0.0869 0.2250 0.1733 0.2467 0.4556 0.2119 0.6070 0.7071 0.5579 0.3756 0.6474 0.0962 0.5337 0.4872 0.4716 0.5029 0.1178 0.6141 0.4143 0.6657 0.7472 0.6839 0.7403 0.7496 0.7416 0.3538 0.3456 0.6794 0.3266 0.7490 0.3440 0.2555 0.3226 0.7399 0.1771 0.1037 0.7488 0.5678 0.7031 0.4691 0.5566 0.6504 0.6001 0.3850 0.6778 0.7488 0.6272 0.7469 0.4815 0.6519 0.7052 0.7062 0.7379 0.6665 0.4433 0.7064 0.1964 0.7436 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0.6386 0.7151 0.7881 0.7501 0.5560 0.8079 0.8564 0.7709 0.8551 0.6500 0.7892 0.8271 0.8278 0.8492 0.7999 0.6143 0.8279 0.3283 0.8529 0.7106 0.1930 0.8488 0.8546 0.3243 0.7835 0.5353 0.3667 0.4593 0.1589 0.3166 0.2687 0.8498 0.3491 0.7898 0.8553 0.8107 0.8183 0.8415 0.7646 0.7701 0.8499 0.8490 0.5606 0.5250 0.2886 0.1918 0.2204 0.2721 0.2045 0.3579 0.1830 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 1 6 1 6 6 6 6 6 7 6 1 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 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 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 12.00000 14.00307 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 12568.9495 13838.5581 17799.0310 0.99970 0.02406 0.00464 -0.02409 0.99969 0.00564 -0.00451 -0.00575 0.99997 1 0.00689 0.00626 0.00487 0.14359 0.13041 0.10140 35.28 50.41 56.60 62.50 63.83 79.17 83.87 97.92 106.65 117.20 128.96 179.48 221.81 248.59 288.37 309.09 329.08 348.45 365.88 369.76 405.92 421.84 432.83 471.15 511.78 564.87 580.98 626.41 655.29 657.99 659.87 663.07 705.92 737.00 753.15 792.99 820.48 908.98 921.91 940.49 968.08 975.79 978.25 985.42 1003.87 1030.21 1043.91 1077.01 1118.67 1120.99 1129.25 1145.36 1173.61 1235.63 1243.34 1255.17 1273.87 1314.26 1355.78 1380.48 1381.43 1382.64 1404.97 1419.41 1423.31 1499.34 1506.46 1514.09 1517.38 1524.45 1565.27 1566.22 1568.21 1587.84 1590.15 1592.03 1597.36 1608.91 1620.10 1622.40 1625.18 1628.78 1631.43 1639.20 1669.34 1688.54 1702.23 1705.00 1707.89 1716.92 1731.75 1749.24 1754.14 1758.83 1773.70 1832.44 1856.26 1871.35 1875.98 1881.30 1890.42 1912.73 1919.44 1922.48 1945.73 1956.24 1993.06 2035.96 2057.38 2094.63 2101.51 2112.31 2122.50 2131.75 2136.82 2180.93 2198.41 2212.39 2246.52 2269.01 2315.14 2318.12 2319.98 2362.57 2365.41 2399.78 2401.67 2404.22 2555.11 2556.77 2562.05 2593.20 2600.08 2602.09 2617.87 2704.62 2905.16 3748.02 4588.94 4620.69 4640.01 4685.67 4707.08 4725.35 4740.56 4825.30 4830.01 4831.87 4837.16 4844.50 4847.60 4848.29 4852.58 4866.16 4866.82 4869.80 4878.25 4882.35 4890.03 4894.97 4897.13 4908.77 0.487734 0.512805 0.513749 0.430259 -1295.398789 -1295.373718 -1295.372773 -1295.456264 2.800302D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE C[C@@H]1[C@H]([C@@]2(C=C(C=C(N2[C@@H]1C#N)c3ccccc3)c4ccccc4)c5ccccc5)C=O C05370114 RHF 6-31G(d) (6D,10F) C1 416.188864 |X|Y|Z| 67.761229 73.014790 50.065533 62.802508 27 6 7 26 1 |36.858105| |12.484671|36.858105| |8.904003|17.540544|0.500000| |7.382555|12.423936|0.246385|36.858105| |6.982386|8.875952|0.174575|17.577928|0.500000| |4.943667|7.761703|0.190132|12.152025|0.244248|36.858105| |3.926506|5.197795|0.125602|7.570733|0.212924|12.573008|36.858105| |3.319122|4.194245|0.103840|5.200752|0.148426|7.696390|14.356852|36.858105| |3.255752|4.166041|0.106000|4.596667|0.124326|6.757196|7.904366|12.961305|36.858105| |3.819305|5.176276|0.132896|5.207905|0.133008|7.683760|6.785794|7.826311|14.311910|36.858105| |5.089400|8.160863|0.200935|8.019851|0.182539|12.916311|7.738492|6.818778|8.024361|13.549355|53.358707| |7.331392|12.402573|0.251034|8.012379|0.192733|7.842543|5.552801|4.919227|5.423156|7.725946|17.874551|36.858105| |6.327404|8.723229|0.223847|5.716783|0.139616|5.757745|4.339464|4.059811|4.707972|6.782411|12.385780|17.615537|0.500000| |6.463428|7.584956|0.156040|6.214589|0.184259|5.840661|5.142370|4.857516|5.174611|6.431924|10.568559|12.764780|0.254683|36.858105| |5.253862|5.431074|0.118753|4.877580|0.154037|4.586562|4.461692|4.406694|4.556980|5.126613|7.488577|7.250116|0.170072|16.781684|53.358707| |3.392130|4.295148|0.115794|3.948913|0.101614|5.007165|4.433944|4.979286|7.688947|12.788783|10.505354|6.270298|0.187238|5.422520|6.166763|36.858105| |2.962665|3.502331|0.092563|3.250160|0.087395|3.867627|3.698238|4.295377|6.230117|7.623881|7.181348|4.849179|0.144241|4.855599|6.057382|13.694643|36.858105| |2.598914|2.960627|0.080248|2.704116|0.072522|3.090033|2.928147|3.282727|4.335383|5.045606|5.422024|3.853831|0.119423|3.826290|4.899980|7.897837|13.745200|36.858105| |2.537077|2.892017|0.081113|2.593309|0.068073|2.935861|2.688418|2.911776|3.724772|4.451934|5.100841|3.646769|0.117289|3.411365|4.257843|6.828982|7.933855|13.762853|36.858105| |2.792294|3.293143|0.095441|2.908210|0.074153|3.349034|2.932346|3.096890|3.973751|5.039292|5.964409|4.150884|0.137396|3.592900|4.296518|7.898120|6.883224|7.950798|13.735139|36.858105| 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