3037582 -OEChem-09232115593D 24 23 0 1 0 0 0 0 0999 V2000 0.9039 0.1209 1.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 -0.2432 -1.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -1.7453 -0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.7773 0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 1.4855 -0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 -1.4497 0.4878 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 -0.4577 0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1105 0.4742 -0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 0.2706 0.1732 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7000 -0.3069 -0.1341 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8855 -0.3512 -0.5685 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8949 0.3917 0.5310 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2323 0.1905 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2426 -0.1567 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 1.3462 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -1.3676 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 -0.2483 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 0.2989 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 0.7401 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 0.6951 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5666 -2.1672 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 2.2123 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2937 1.8223 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2618 -1.8124 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 12 1 0 0 0 0 4 22 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 M END > 3037582 > 0.6 > 1 20 22 42 40 44 16 17 33 31 45 12 36 28 9 8 46 30 3 23 39 38 25 32 13 19 27 18 26 29 14 11 6 10 43 7 24 34 35 37 15 21 4 41 5 2 > 20 1 -0.68 10 0.28 11 0.34 12 0.34 13 0.66 14 0.66 19 0.4 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.5 24 0.5 3 -0.68 4 -0.68 5 -0.65 6 -0.65 7 -0.57 8 -0.57 9 0.28 > 5 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 7 13 anion 3 6 8 14 anion > 14 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 002E598E00000001 > 18.2561 > 71.201 > 11062470 55 17095522898607700549 12162725 195 18335708221584798568 12500047 106 18408878530254153615 12932764 1 17346870139677611494 14325111 11 18411985736617228551 14993402 34 16415479354732356885 15309172 13 16343708729076872647 15310529 11 18272089361777554583 15375462 6 18340772558919667141 15775835 57 17560799922582107575 17844478 74 18060143145526983673 18186145 218 18270131114605004646 190213 19 18131072631986771886 200 152 18410848871964931999 20279233 1 18409453570308482495 20281407 28 17989488532663295531 20645477 56 17968096366167671805 20645477 70 18199749154908371535 21293036 1 16487254369971180684 22485316 2 18113614590555860531 23402539 116 18186512224567929086 23557571 272 18129954364137146300 23559900 14 18339077077888633698 3248919 1 18410855421478756907 3286 77 18113616785832599636 > 241.16 7.03 1.27 0.98 0.04 0.03 -0.02 0.09 0.04 -0.01 0.01 -0.01 -0.02 -0.01 > 473.639 > 142.9 > 2 5 10 $$$$