4969559 -OEChem-04172422053D 49 51 0 1 0 0 0 0 0999 V2000 3.6007 0.5565 1.3718 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 4.7765 -1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 3.9181 0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0805 -0.7270 -1.0974 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4164 -1.1298 -0.5711 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7272 -0.5957 2.9688 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 -0.0378 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 1.3241 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 -0.7995 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 -0.9432 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -1.0192 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 -0.2965 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9773 -1.0986 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 2.4373 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 -1.2180 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 -0.4530 -1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -1.2904 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 -0.5253 -1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 -0.2533 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -1.1192 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6387 -0.2934 -2.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1164 0.0371 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3431 -0.1310 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 -1.8888 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 3.7638 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3570 -0.9040 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0855 -1.7721 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0169 -0.3177 2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 1.5789 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 1.3150 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 -2.0010 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6806 -2.0413 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9728 -1.3222 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 2.5675 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 2.1958 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7646 -1.5067 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1886 -0.1228 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 -1.6192 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 -0.2525 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 -0.9797 -3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3108 0.7215 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7337 -0.2633 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5095 0.9267 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1477 0.3342 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 0.5447 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5874 -2.5702 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3707 -0.8245 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8868 -2.3654 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 5.6298 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 25 1 0 0 0 0 2 49 1 0 0 0 0 3 25 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 12 2 0 0 0 0 5 20 1 0 0 0 0 6 28 3 0 0 0 0 7 8 1 0 0 0 0 7 11 2 3 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 31 1 0 0 0 0 13 22 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 25 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 28 1 0 0 0 0 22 43 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 27 1 0 0 0 0 24 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 4969559 > 1 > 1 78 14 44 73 49 87 65 45 46 67 59 76 11 9 36 50 53 39 30 66 81 29 88 4 61 89 72 79 63 69 60 57 51 80 56 38 18 24 42 2 86 83 85 19 3 64 74 31 47 17 75 12 55 27 82 22 37 70 7 28 21 58 10 40 16 52 20 35 25 54 62 32 77 33 48 43 8 34 23 84 68 5 26 41 15 6 13 71 > 38 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.37 14 0.06 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.04 2 -0.65 20 0.23 21 0.37 22 0.2 23 -0.15 24 -0.15 25 0.66 26 -0.15 27 -0.15 28 0.36 3 -0.57 31 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 -0.57 6 -0.56 7 -0.09 8 0.14 9 0.1 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 3 2 3 25 anion 5 1 5 12 19 20 rings 6 19 20 23 24 26 27 rings 6 9 10 15 16 17 18 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 004BD45700000001 > 81.0733 > 45.804 > 10190108 129 18270130019372812634 102385 1 17759523665733067242 11007060 377 11891341945598564711 11331351 85 17988648462645879240 11545043 162 17240757407280724469 11646440 116 18407760330843864802 12166972 35 18059005198426727881 12236239 1 16917061178972586966 12516196 113 18410284826990275910 12788726 201 18116417168928742170 13590594 115 18410011022783464393 13673619 4 17675925417429538255 13914758 101 16559032687982268299 14251764 18 17346874568195471910 14849402 71 18191595344238661101 15021287 119 18342453773098134223 15081414 286 18339068419430094588 15131766 46 14690284142134831346 15198563 99 18264763273554462660 15775530 1 17465669287837117594 15840311 113 17059792013964555763 15849732 13 17917422146753609655 17980427 23 17418373623322161373 1813 80 18201444683748248820 18365409 1 18049431548478576197 20567600 254 10159698006133683588 21054139 6 7925624493294773465 21641784 216 18336836312658510772 21774942 28 14476697256176020003 21792961 116 17967806099208464914 21792965 96 17844549720933404792 21927370 108 18335423422662207448 23175994 123 18336256916335731204 23559900 14 18267572684249353691 23569943 247 18198334057352658727 23845131 108 17407402429738642056 24771293 8 18059002999693759040 249057 25 17845373409861067501 249057 3 18270945939253906559 283562 15 18266451023897017570 3178227 256 18187373137978055803 3552219 110 18114473301265066548 4073 2 17988070223258009958 437815 12 18335973233766988021 513202 73 18198340654912042238 5265222 85 16732990859509202578 58083652 198 18338503218491531101 6086070 43 18117812548222183071 > 553.39 19.93 3.12 1.91 4.49 6.62 -0.45 -12.23 -9.47 -2.19 0.89 4.38 -0.2 0.25 > 1169.9 > 310 > 2 5 10 $$$$