11836772 -OEChem-04242419223D 61 64 0 0 0 0 0 0 0999 V2000 3.6414 -1.5408 -0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 2.8331 1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -3.8274 1.7916 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0969 1.2426 -0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -1.8404 0.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.5022 1.6639 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 -0.5973 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 0.4898 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 0.7762 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2115 1.9143 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -0.5359 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 1.8253 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 1.0546 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 0.6836 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3263 1.4700 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2291 1.2247 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 1.0746 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 0.8498 1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 0.8899 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 0.6653 2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3503 -2.3089 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 0.8762 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 3.1570 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 -2.6960 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 2.1154 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 3.2542 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0646 2.9237 -2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6267 -0.2054 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 -1.8421 -1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 -3.1824 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 -2.1415 2.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 -2.2899 -2.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5192 -3.6303 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 -3.1841 -2.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 0.6795 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3734 1.2479 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 0.7890 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0882 1.7192 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0520 1.8069 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8001 1.2277 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3723 0.8265 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 0.9228 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 0.5070 3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 0.0023 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4127 4.0606 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 2.1921 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 4.2188 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2777 3.1024 -3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 3.2264 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7104 3.5861 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5056 -0.2166 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8349 -0.7704 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8851 -0.7460 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 -1.1489 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 -3.4789 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 -1.8360 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 -1.2996 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -2.9199 3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 -1.9412 -3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -4.3062 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 -3.5276 -3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 24 2 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 22 2 0 0 0 0 10 12 1 0 0 0 0 10 23 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 27 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 28 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 31 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 29 54 1 0 0 0 0 30 33 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 11836772 > 1 > 2 13 9 21 8 6 1 20 12 18 7 4 3 15 19 5 14 11 10 17 22 16 > 46 1 -0.57 10 0.09 11 0.47 12 0.47 13 0.1 14 0.1 15 0.37 16 0.37 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 0.57 25 -0.15 26 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.06 32 -0.15 33 -0.15 34 -0.15 35 0.4 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.29 54 0.15 55 0.15 59 0.15 6 -0.6 60 0.15 61 0.15 7 0.12 8 0.11 9 0.09 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 6 13 14 17 18 19 20 rings 6 21 29 30 32 33 34 rings 6 7 8 9 10 11 12 rings 6 9 10 22 23 25 26 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00B49D6400000002 > 164.9496 > 50.768 > 10190206 1 18122053462821655975 11093857 51 17631722781786585230 11421498 54 17130445509640804051 11488393 25 17914923974779032927 11991303 11 18266472085804876815 12730499 353 18187090546156887049 12788726 201 17404284687102481496 13150687 139 18272101491509218388 140371 6 17402883432473770616 14400156 266 18268404950887018410 14747281 78 17972891254751276157 14955137 171 18043521712940515778 15131766 46 16302354065996881692 15219462 58 17535741129552220688 15968369 153 17271424002008266959 17138139 8 17345168143571366749 17492 54 18272943712767575724 17980427 26 17386828574174806610 18603816 31 13828482426530678036 19319366 153 18335137596582789914 21033648 29 16153709774345054293 21304303 94 17775011162856014855 21344244 181 17417270786999185550 22121540 332 17604428497002010724 23558518 356 17905598162086061944 23559900 14 16733836254943194027 238 59 18340484452882560649 27425 322 18117285954650133220 4058900 60 18270692961195117905 469060 322 16951959772548538047 5252454 2 18337942484841390069 57527295 17 18266740380603284654 6669772 16 18338811060942359110 > 667.15 11.91 4.68 2.35 10.09 2.81 -0.13 -12.8 -2.81 -1.89 -1.15 0.75 1.3 -1.04 > 1460.437 > 359.2 > 2 5 10 $$$$