4139 -OEChem-10201903253D 38 40 0 0 0 0 0 0 0999 V2000 -0.0068 -1.5248 -0.0665 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9874 -0.6754 -0.0415 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0658 -0.6703 -0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 1.6424 0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.4797 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 -0.3909 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 0.9951 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 0.9956 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 -0.1564 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7732 -0.1081 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 -1.0066 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 -0.9339 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 1.8260 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 1.8145 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 1.3017 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 1.2695 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1847 -2.1463 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2100 0.1677 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1714 0.0561 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -1.9764 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 -2.0853 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 -2.0142 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 2.9033 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 2.8961 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 1.9788 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 1.9473 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 -2.6060 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 -2.5245 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2532 -2.3785 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2167 0.8199 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2252 0.7367 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1008 -0.4656 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 0.8121 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8755 0.5438 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0002 -0.6176 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 -2.0989 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3751 -2.1211 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -2.7703 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 9 2 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M CHG 1 2 1 M END > 4139 > 0.6 > 1 > 26 1 -0.2 10 0.1 11 -0.14 12 -0.15 13 -0.14 14 -0.15 15 -0.14 16 -0.15 17 0.35 18 0.35 19 0.37 2 -0.09 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.84 4 -0.63 5 0.12 6 0.1 7 0.42 8 0.18 9 0.37 > 1 > 5 1 3 cation 1 4 acceptor 6 1 4 5 6 7 8 rings 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000102B00000001 > 82.4162 > 25.41 > 10366900 7 17167863058354453376 10968037 39 18407762555430994319 11524674 6 16486974007649911911 11963148 33 18341608239445286254 12107183 9 17688024210968120034 12166972 35 17967254216889750965 12236239 1 18113337492388038910 12403259 226 18410848871701908785 12403259 415 18411127039522036037 12715332 25 17917708036809007271 13288520 33 18412827980094448813 13533116 47 18412824715972148920 13862211 1 18411696586529126951 14341114 176 18335707164911749209 15196674 1 18411136952385221785 15536298 74 18342737446692152152 17834072 33 18408604772980057676 17857418 61 18410854360653684683 1813 80 17385722483279618708 18222031 100 17894345596778509228 18681886 176 18341046406540881784 200 152 18202281398589643697 20028762 73 18202559613776731527 20374829 77 18410291415395949383 20645477 70 18411420605464148654 21236236 1 18341332198102415881 21267235 1 18411426115295266071 21279426 13 18193274100877735302 21682296 61 18058177128679967830 21709351 56 18333724737205263581 221490 88 18263650722062330248 2297311 6 18131079212156510700 23402539 116 18341608235581730903 23522609 53 18121813644412041044 23559900 14 18338510945348634945 2871803 45 18260823808873923257 3004659 81 18188213109712767318 335352 9 18411418415320900333 34797466 226 17489594489501975172 350125 39 18411138030385278213 351380 180 18410011048151646523 3545911 37 18411138034621775007 4073 2 18041565856977448954 4214541 1 18411418388986899057 4463277 17 18410856568272104100 465052 167 18342461447978157134 5104073 3 18343302569582488977 559249 180 18336260124576158691 59755656 215 18411420579272637783 59755656 520 17240199941790115667 6138700 20 18336547106160372402 7495541 125 17703785967897747267 9709674 26 18263647427669368427 > 400.5 13.8 2.06 0.65 0.39 0.08 0 4.51 0.54 -0.23 -0.12 0.2 0.04 -0.38 > 848.925 > 226.6 > 2 5 10 $$$$