23723226 -OEChem-05062408273D 56 58 0 1 0 0 0 0 0999 V2000 4.5424 -2.4665 0.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -1.8688 -0.5606 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2307 -2.0832 0.0368 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8290 -2.9479 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -2.2071 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -0.6098 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 -2.6766 1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 -2.7647 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.5884 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 -1.9283 -1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 0.2518 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5468 -1.4696 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 1.6938 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -0.0369 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8399 2.5446 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 2.1474 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8384 0.4432 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 3.8790 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 3.4818 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 1.0847 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 0.2364 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2573 4.3478 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9287 1.5292 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4732 0.6810 1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3267 1.3273 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 -2.7820 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 -4.0114 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 -3.2471 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -1.6154 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 -0.5138 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 -0.2226 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 -1.6889 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -3.4056 2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 -2.4973 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -3.8043 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 -2.0688 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 -3.6502 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -1.2689 -2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 -2.9419 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 -0.0628 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 0.2347 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9911 -2.1581 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 -1.4938 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 -2.8096 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 0.0471 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 0.6405 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 2.1890 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 1.4805 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 4.5530 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3282 3.8466 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.2451 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 -0.2681 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3834 5.3866 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5934 2.0319 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 0.5232 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3010 1.6731 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 44 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 16 19 2 0 0 0 0 16 48 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 24 2 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 M END > 23723226 > 1 > 2 17 36 75 28 1 49 71 40 41 83 62 19 51 53 7 56 23 37 8 54 55 12 38 6 25 65 27 35 22 18 26 70 73 78 33 63 50 68 69 13 74 52 44 10 42 30 82 64 4 20 43 80 14 58 66 46 47 16 60 79 77 67 72 81 31 48 9 5 3 32 15 39 34 45 21 61 24 59 11 57 29 76 > 31 1 -0.68 10 0.27 11 0.14 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 44 0.4 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 8 0.27 9 0.28 > 9.2 > 6 1 1 acceptor 1 1 donor 1 2 cation 6 13 15 16 18 19 22 rings 6 17 20 21 23 24 25 rings 6 2 3 4 5 7 8 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0169FCDA00000002 > 63.0748 > 30.446 > 10615611 76 17773897315471586225 10937287 8 18197496444345029580 11045977 3 17968670324106571771 11059048 146 17686631542185359972 12107183 9 18047730862684800432 12166972 35 18058444305778660371 12422481 6 18117250688984908632 12788726 201 17203060603435355249 13583140 156 18042120956585435439 13590594 115 18195526978923487818 13878862 14 18189877769826695157 14251764 38 17907295812376883548 14251764 75 18270688696071527657 14849402 71 18335704953341169436 14955137 171 18266181617341292942 15081414 286 18269554927773718174 15142526 21 18335138743360183035 15295992 7 18260274048581081970 15475509 84 17465651295691489475 1768 85 18409456903519732465 17980427 23 18126818639196234346 21033648 29 17241038826301515533 21344244 78 17756685465122843507 21365058 113 17841173063945672111 21716022 299 14331462691942526991 22122407 14 18267315223142034521 23845131 108 18187926235466690059 283562 15 17762045949654680151 3298306 158 18337957899763981953 444735 79 17754755032722569587 474 4 18412259532530355367 5048184 11 18268989959043301221 57724786 102 18270970051063038569 7288768 16 17970342826746001995 9777508 108 17968955213218650131 9981440 41 17979060919262844834 > 503.64 12.37 5.46 1.35 18.03 2.64 -0.15 10.04 -1.83 -8.65 -0.83 1.09 -0.74 -0.28 > 1053.389 > 282.8 > 2 5 10 $$$$