71117926 -OEChem-04152423573D 46 49 0 0 0 0 0 0 0999 V2000 -1.6050 1.1811 1.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 -0.8410 0.3581 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -1.5942 0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 -2.0117 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 -2.6304 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -0.3205 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7468 -0.5498 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3519 0.0975 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 0.1235 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 -1.7143 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 0.3867 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -0.4895 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8441 0.4540 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8270 -0.4754 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2077 1.6892 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 -0.1907 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1739 -0.1696 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5544 1.9951 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5374 1.0658 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 0.0618 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1990 0.3623 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1365 -0.5251 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 1.5426 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4979 -0.2319 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9839 1.8360 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9215 0.9486 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -1.6688 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 -2.7631 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -3.1262 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 -3.3535 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 0.1057 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2621 -1.4840 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8397 1.0414 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 -0.5187 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 -2.6502 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 1.4247 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5557 -1.4418 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4507 2.4205 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9393 -0.8934 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8376 2.9567 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5860 1.3040 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8219 -1.4494 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 2.2443 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2280 -0.9227 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3141 2.7551 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9814 1.1770 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 20 3 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 71117926 > 0.8 > 1 2 6 5 4 7 3 8 > 38 1 -0.57 10 -0.3 11 -0.15 12 0.02 13 -0.14 14 -0.15 15 -0.15 16 -0.02 17 -0.15 18 -0.15 19 -0.15 2 -0.66 20 -0.07 21 0.07 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.05 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.3 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.26 6 -0.24 7 0.3 8 0.71 9 0.14 > 3.6 > 6 1 1 acceptor 1 3 cation 5 3 6 10 11 12 rings 6 13 14 15 17 18 19 rings 6 2 3 4 5 6 8 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043D2C6600000001 > 45.1907 > 30.549 > 10 15 17385442115797613505 10050765 1 18054501684355850784 10076449 9 17346599686341395793 10165383 225 18409445878412244295 10369192 42 18413103944970945909 10391435 84 13398334798868307854 106641 1 12179848307879991574 11135609 127 18271522122402706832 11135609 99 9006473036856258057 11315181 36 17346603009997437778 12236239 1 18187364376919868506 12643181 29 12679172830569442637 12838862 33 18341036467590991360 13248334 5 18050005493791062043 13540713 4 17271993548287682674 13540713 5 17272024068304182522 14118638 360 16199879370874144166 14123256 10 17561081401711224056 14178184 131 8357954681461332849 14251764 46 18408040710820004139 14428016 86 18409451371142704718 15461852 350 18202282545842050543 155225 1 18408322164839330341 15690457 1 10375871870706034556 15840311 113 17894353293945265252 15849732 13 18113900476543034390 16989713 51 17630600335883177743 1818759 1 11095884886453524573 18643901 69 12463575080014562977 19301679 30 11531023172462653616 20505436 4 18260259759293811090 20554085 129 18060125541063329362 21150785 3 17632578249129790917 21267235 1 8790886285422505842 21585482 111 18263641767589268661 21591340 7 18260546749102688967 21792934 111 18342730829086663344 22224240 67 15213018258434967203 23559900 14 17916299614791989720 23576562 1 18198619033164546157 24771293 8 18336267860625064773 249057 3 16056873662976534540 3092352 35 18333728026617942683 3178227 256 12468357960053710462 33532 11 10447934958044284812 335352 9 18342736342542522804 3633792 109 18342463599957297194 395649 100 18187644765275719235 4073 2 18334017173382268195 4325135 7 17988924465876082420 437795 83 18261941948429822349 5219985 9 10015863184559059891 54039377 194 10303808787710393425 5470011 282 14045736054465538304 5758199 1 18334294258363721139 5969126 39 13110968608749552723 636775 72 18260830350859052605 636775 8 17917140711740087871 67123 10 18334575754941712839 9953998 17 15936413355840284393 > 519.24 30.57 1.94 0.84 11.9 0.4 -0.01 -17.41 4.76 -0.69 0.17 -0.13 -0.1 -1.31 > 1131.547 > 281.4 > 2 5 10 $$$$