2762602 -OEChem-04262413213D 54 57 0 0 0 0 0 0 0999 V2000 2.7892 -0.6226 0.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4946 -0.0934 -3.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 0.6057 -2.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2543 1.3894 -0.4964 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.1089 1.3581 1.7565 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 -5.2366 0.1543 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1140 3.9681 0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 0.0099 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 -1.2900 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 1.0585 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 -1.6275 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 0.6867 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 0.3257 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 -2.4066 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 2.4296 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2521 -2.9019 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 1.6447 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 -4.0151 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 2.9989 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 0.4898 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 -3.6877 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 3.3914 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0277 0.4582 1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 0.7903 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 0.7587 1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 0.9247 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 0.3564 -2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 -5.5848 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -6.3658 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 5.3808 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 3.5660 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5777 1.2405 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 -2.2137 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 2.7786 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 -3.0952 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4357 1.2896 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -4.4591 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 4.4329 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 0.3327 2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1311 0.9370 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 0.8573 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 -5.1813 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 -5.1894 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 -6.6715 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -7.3172 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 -6.3084 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 -6.3182 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 5.6618 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 6.0045 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 5.6493 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 2.9799 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1776 4.4320 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7223 2.9870 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 -0.1837 -3.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 27 1 0 0 0 0 2 54 1 0 0 0 0 3 27 2 0 0 0 0 4 32 1 0 0 0 0 5 32 2 0 0 0 0 6 18 2 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 20 2 0 0 0 0 13 23 1 0 0 0 0 14 21 2 0 0 0 0 14 33 1 0 0 0 0 15 22 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 32 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M CHG 2 4 -1 6 1 M END > 2762602 > 0.8 > 1 2 > 41 1 -0.16 10 0.03 11 0.08 12 0.08 13 0.03 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 0.37 19 0.1 2 -0.65 20 0.09 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.18 27 0.63 28 0.35 29 0.35 3 -0.57 30 0.37 31 0.37 32 0.98 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 5 -0.9 54 0.5 6 -0.09 7 -0.84 8 -0.06 > 4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 3 2 3 27 anion 3 4 5 32 anion 6 1 8 9 10 11 12 rings 6 10 12 15 17 19 22 rings 6 13 20 23 24 25 26 rings 6 9 11 14 16 18 21 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002A276A00000001 > 135.5305 > 61.076 > 10050765 1 17690564509165311312 10165383 225 18188507842562600180 10411042 1 17762058744167108627 1100329 8 18410855486789541938 11763715 3 17547036038278153855 12107183 9 17622453736473424737 12741549 16 17462572697815027126 12788726 201 17694769019041311974 13140716 1 18410857698397135978 138480 1 18122346778975871394 13911987 19 18118714066163474814 13955234 65 18338243661070146395 14400156 413 18338228260088764049 14415360 78 18337390539000233484 14790565 3 18338801233382322857 15219462 58 17976862789650991865 15230672 131 18263652926388446676 15324884 4 17604445007267603227 15927050 60 18341336698695619590 16087824 20 16681475089031697481 17980427 26 18413670197311216421 1813 80 17625824864023837063 19315958 150 18337121125240937811 19319366 153 18272368698177550433 20101258 96 17475793152655600946 20505436 4 17917435358468709229 21120745 212 17330572947035803174 21756936 100 18056480788206906752 22311459 1 18338801105181617858 23559900 14 18264770957286988003 23845131 108 18336545044480728779 27425 322 18200039580528582757 283562 15 17182207553971140912 350125 39 17761779867745780424 4058900 60 18339938089919497417 4409770 3 17544178832896541094 474 4 18341894112499292145 5309563 4 17834395618791205371 59755656 520 18267585904106255228 6058803 2 18059010580611781897 6677587 24 16384717214141867614 6697151 62 17830433009354770031 70251023 43 17977634582225033749 77188 2 17906176148366259786 > 619.24 9.33 8.31 1.46 5.89 15.92 -1.1 -15.79 1.82 -9.84 1.13 2 -0.62 -0.41 > 1370.072 > 332.3 > 2 5 10 $$$$