70553617 -OEChem-04232420323D 43 45 0 0 0 0 0 0 0999 V2000 2.0975 -1.8114 -1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 0.9194 -1.6959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 2.6919 0.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8222 -1.5023 0.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 0.1199 0.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 1.5780 0.5595 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0035 0.2367 -0.4249 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8794 0.4657 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -0.6945 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 0.4326 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -0.6464 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 0.5253 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 0.1500 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 1.6724 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8338 -1.8264 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0278 0.4397 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 -0.7611 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 1.0894 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 -0.3341 1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2005 -1.8238 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -0.6921 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6256 0.2069 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 -0.7326 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 1.1178 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9860 -0.5887 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3658 -0.2323 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 2.3825 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4240 -2.7298 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 1.3190 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -1.5146 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 1.8703 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 -1.4166 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 -0.0894 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 0.1466 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 -2.7062 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8587 -0.6922 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6529 -1.4715 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2139 1.8660 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -2.5653 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3256 0.9507 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1024 -0.9136 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6105 0.7918 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4040 -0.3179 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 39 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 25 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 7 40 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 21 1 0 0 0 0 16 29 1 0 0 0 0 17 23 1 0 0 0 0 17 30 1 0 0 0 0 18 24 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 70553617 > 0.8 > 1 10 6 12 18 16 22 19 11 13 3 9 24 15 5 7 21 23 20 17 4 14 2 8 > 37 1 -0.53 10 0.12 11 0.05 12 0.62 13 0.12 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 0.57 26 0.06 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 40 0.37 5 -0.48 6 -0.55 7 -0.55 8 0.03 9 0.03 > 5 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 6 13 17 18 22 23 24 rings 6 6 8 9 10 11 14 rings 6 9 10 15 16 20 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 63 > 0434901100000001 > 101.4316 > 45.697 > 10 15 18338507630504047928 10299344 5 17632856439079187847 10411042 1 18127414450529752838 106641 1 15339112455406220519 10670039 82 16660639614383092757 11719270 70 18202282489759828654 11796584 16 17458069274645592138 11828532 37 17750527337462162859 12166972 35 18113902675725201461 12236239 1 16917344831945609212 12516196 113 18342737399457944408 12616971 3 17346590898295379045 12741549 16 18334002888194726604 13402501 40 18334577932026194114 13533116 47 18060137639716409914 13617811 41 16298386842267722062 13685833 64 18410293596885966350 13782708 43 18334856138854559115 13885169 127 18410855418202265005 14170010 4 18342173384437146784 14251764 18 18342461438987198225 14251764 46 18412544310088808491 14294032 229 16154537659683016117 14341114 176 18413671322508394188 15183329 4 15791453712025953902 15419008 47 18114174233870449885 15439362 3 12614195034652458462 15475509 35 17677594420741793842 19377110 9 16630536115575355003 200 152 17917707972616515136 21130935 74 18343023250674475259 21150785 3 16008751311835985326 21267235 1 18202005391944869620 21623969 137 18202286883284317782 21781051 124 16298966332931387627 221357 26 18335700533245315568 22224240 67 17489583472114380102 23559900 14 18187927330271633641 23569943 247 17679860406094759178 3004659 81 16732987539451405981 3411729 13 17096657698346917956 4073 2 18188212125152582523 4340502 62 17917711313985098686 465052 167 18343302540314224334 5104073 3 18129658583256973232 5758199 1 12679466387489135959 58260988 393 15913332343193938130 59755656 215 17748824103276545595 59755656 520 14707208851274439987 > 496.65 19.87 1.73 1.08 20.88 0.3 -0.06 -7.33 -0.49 -1.78 0.01 0.14 -0.03 1.48 > 1081.522 > 269 > 2 5 10 $$$$