56338555 -OEChem-05102409203D 47 49 0 0 0 0 0 0 0999 V2000 3.1089 -1.5223 -0.3533 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8471 -0.2394 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 -2.4058 0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7949 2.3178 -0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1223 -0.1495 -0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 0.9441 0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 0.3434 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4987 -0.0479 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 -1.1416 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9725 1.2413 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 -0.9459 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 1.4369 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4893 -0.5207 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 0.7702 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 0.5504 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 -0.1895 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 -0.3924 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 -0.8531 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0371 1.7618 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7938 0.1467 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3943 1.4378 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5621 -0.2199 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0344 -0.4338 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 -3.1171 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1105 2.7194 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4679 -1.4907 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -1.8190 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 2.4466 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 1.5624 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 -1.3910 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1050 -1.8740 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 2.7736 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1373 2.2072 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1917 -1.0154 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4178 0.7452 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4176 0.3478 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1947 -1.3904 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6142 -0.4249 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 -4.1032 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 -3.2488 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 -2.5908 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7780 3.5838 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6230 1.9132 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 3.0097 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1229 -2.2009 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1221 -1.7545 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5613 -1.5479 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 56338555 > 0.8 > 1 2 5 3 4 8 10 11 12 7 9 6 > 32 1 -0.08 10 0.08 11 -0.15 12 -0.15 13 0.04 14 0.23 15 -0.18 16 0.33 17 -0.11 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.28 24 0.28 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.36 5 -0.36 6 -0.57 7 0.03 8 0.08 9 0.08 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 13 14 16 rings 6 13 14 18 19 20 21 rings 6 7 8 9 10 11 12 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 035BA87B00000001 > 104.6879 > 40.68 > 10 15 18334015020600767809 100830 39 18336544923910914621 10299344 5 18131354119737686234 10411042 1 18120656001604381755 10835480 77 18340764823678480724 11135926 11 17561080272272157943 11315181 36 18202567288829703657 11524674 6 16702304585516252463 11719270 70 18130503051480149774 12091667 2 18040718064776930873 12166972 35 18335423500082719780 13073987 5 18040995094916125531 14118638 360 17749665204212908323 14251764 18 18060139860325317051 14251764 46 16515687745134567387 14933364 13 18410856564473073968 15183329 4 18408317779086643762 15461852 350 13045949018663150059 17844677 252 18411143549618798112 18608769 82 18334861666757369075 20281389 69 18409728474048741856 21150785 3 13695588866954568330 21267235 1 18260834808491065585 21315763 28 18408886235093186200 21709351 56 18335414694977218164 21792961 116 18272088258023850144 23081809 10 17749388179080629404 23559900 14 18343575239997762984 3004659 81 18407758132501130272 34797466 226 18060145349035240588 3545911 37 18412826884529687176 4073 2 18186806924176556818 4214541 1 18410855455960048389 4325135 7 18408887347262700254 5104073 3 18188773830008255633 > 510.46 24.53 2.39 0.87 18.45 0.28 0.12 1.84 -1.7 -2.89 0.83 -1.15 -0.14 1.4 > 1079.754 > 289.8 > 2 5 10 $$$$