4-Hydroxyphenyl-beta-glucopyranoside (5TMS) http://gmd-dev.mpimp-golm.mpg.de/search.aspx?query=b263b4f2-2a41-48cb-89a2-0f10a4620160 39 40 0 0 0 0 0 0 0 0999 V2000 0.3572 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 0.2048 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9271 1.4423 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -4.6391 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 2.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3382 0.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 0.2048 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -3.9246 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 -0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.4423 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 -0.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -2.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 5 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 9 11 1 1 11 12 1 0 2 10 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 13 18 2 0 16 19 1 0 1 13 1 0 4 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 19 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 12 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 8 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 6 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 20 21 22 23 M SBL 1 1 21 M SMT 1 TMS M SCL 1 M SBV 1 21 0.0000 0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 24 25 26 27 M SBL 2 1 25 M SMT 2 TMS M SCL 2 M SBV 2 25 -0.7120 -0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 28 29 30 31 M SBL 3 1 29 M SMT 3 ^TMS M SCL 3 M SBV 3 29 0.7120 -0.4111 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 4 32 33 34 35 M SBL 4 1 33 M SMT 4 ^TMS M SCL 4 M SBV 4 33 0.7120 -0.4111 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 4 36 37 38 39 M SBL 5 1 37 M SMT 5 ^TMS M SCL 5 M SBV 5 37 0.7120 0.4111 M END