59242083 -OEChem-04252409193D 49 51 0 0 0 0 0 0 0999 V2000 -4.2021 -2.8340 -0.1808 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1957 -2.2814 -0.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 -0.6780 1.1848 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 1.5717 0.5688 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 2.3000 -0.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 3.8111 -0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 4.1857 -0.1854 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 -0.0028 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 0.3298 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 1.0482 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 -1.0854 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 -1.3078 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 2.4938 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 0.7539 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 -1.1491 2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 -1.5735 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4542 -0.5413 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 4.1705 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 -1.5772 1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 -0.9952 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -1.9791 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -1.3970 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 3.8180 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 -1.8890 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5223 -3.0295 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 -2.1625 -2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 -2.1399 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 1.5451 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -0.6367 3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -2.2326 2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -0.9451 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 4.5090 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4582 -0.6698 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 3.6989 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9015 5.2528 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 -1.6553 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -0.6231 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 4.3411 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9103 2.7453 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 -2.3590 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 -1.3017 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 5.1898 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 3.9941 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7644 -4.0895 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 -2.8176 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2613 -2.4599 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7613 -2.8041 -2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 -1.1180 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4531 -2.5184 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 9 2 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 32 1 0 0 0 0 7 23 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 10 14 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 59242083 > 0.8 > 2 22 24 44 23 46 31 26 41 48 30 50 36 33 13 35 53 47 18 52 4 40 38 9 15 5 45 32 21 14 37 3 56 42 49 25 20 12 28 39 55 43 29 51 17 54 1 27 6 34 57 7 10 8 19 11 16 > 35 1 -0.36 10 0.31 11 0.1 12 -0.15 13 0.72 14 -0.15 15 0.37 16 0.08 17 -0.15 18 0.37 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.27 24 0.08 25 0.28 26 0.28 27 0.15 28 0.15 3 -0.57 32 0.4 33 0.15 36 0.15 37 0.15 4 -0.62 40 0.15 41 0.15 42 0.36 43 0.36 5 -0.62 6 -0.87 7 -0.99 9 0.41 > 7 > 9 1 1 acceptor 1 2 acceptor 1 6 donor 1 7 cation 1 7 donor 4 4 5 6 13 cation 6 11 19 20 21 22 24 rings 6 4 5 8 9 10 13 rings 6 8 10 12 14 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0387F66300000002 > 116.3456 > 45.702 > 10050765 1 18337949121646809799 10369192 42 17344032378515152832 1100329 8 18266176137284899953 11045515 52 18261958444528332164 11488393 25 18049733102384216018 11578080 2 17098580653508952349 12173636 292 17401754229668297685 12236239 1 17604995806073163827 12293681 25 17681004190376894379 12553582 1 18337382730775926339 12788726 201 18118124662688312491 13009979 54 17246371319477060970 13757389 114 18055081956377126653 13761468 95 16887812804501289398 14784336 7 17896024478452527994 14790565 3 17547286705650349969 14910302 57 17768809767521689166 15324884 4 17915148313725891099 15475509 8 18056756530087702821 15775530 1 17607262131276204530 15876981 60 18191884335766200220 15961568 22 18410003335424715224 17818456 19 17324910466426761634 1813 80 18343299279885686763 19319366 153 17244142618656525529 20028762 73 16752973658969000571 20101258 96 18338813212061409713 20567600 347 17829320642204497093 20600515 1 18123438658394340105 20642791 239 18042682797962923869 20775438 99 17979063117828086799 21033650 10 17831886563737837198 21344244 246 18195813101086279596 23557571 272 17986105215099053712 23559900 14 18411972551062394076 24893989 43 16179796765355921981 255183 451 18270119153633301967 3178227 256 18193000310510906665 3298306 158 18048035469637903076 3504750 166 17539674808906600946 4017518 198 17694505154443878124 4280585 95 18338222778823108138 5085150 59 17978225286653805704 531348 171 17763479313960543046 532947 4 18192997234469822984 57307002 85 16520469727567892035 59755656 215 17902221549334956469 6138700 20 18192145121743806288 621550 5 17846212233172904442 6669772 16 17837496619617569516 6700243 42 17700443320101934486 > 498.42 9.86 5.28 1.49 0.48 7.42 0.43 -11.12 -5.15 2.16 -0.69 1.38 -1.01 0.26 > 1070.532 > 274.7 > 2 5 10 $$$$