Quinic acid, 5-caffeoyl-, trans- (6TMS) http://gmd-dev.mpimp-golm.mpg.de/search.aspx?query=aa690cf2-1ec3-4e0a-99cf-dd24992eee9a 49 50 0 0 0 0 0 0 0 0999 V2000 2.8578 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -2.5293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -0.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 -1.2902 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7108 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.1169 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -2.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 -1.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 -2.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9987 -2.1183 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -5.7107 -1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5876 -1.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 -2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9987 -1.2902 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -5.7108 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 2.0082 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1832 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 7 8 2 0 7 9 1 0 1 7 1 0 5 10 1 6 4 11 1 1 1 12 1 1 14 15 1 0 15 16 2 0 14 17 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 18 23 2 0 21 24 1 0 20 25 1 0 16 18 1 0 13 14 1 0 3 13 1 1 9 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 12 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 24 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 25 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 10 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 11 46 1 0 46 47 1 0 46 48 1 0 46 49 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 26 27 28 29 M SBL 1 1 27 M SMT 1 TMS M SCL 1 M SBV 1 27 -0.7121 0.4110 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 30 31 32 33 M SBL 2 1 31 M SMT 2 ^TMS M SCL 2 M SBV 2 31 0.7145 0.4125 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 34 35 36 37 M SBL 3 1 35 M SMT 3 ^TMS M SCL 3 M SBV 3 35 0.7120 -0.4110 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 4 38 39 40 41 M SBL 4 1 39 M SMT 4 ^TMS M SCL 4 M SBV 4 39 0.7121 0.4110 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 4 42 43 44 45 M SBL 5 1 43 M SMT 5 TMS M SCL 5 M SBV 5 43 0.0000 -0.8250 M STY 1 6 SUP M SLB 1 6 6 M SAL 6 4 46 47 48 49 M SBL 6 1 47 M SMT 6 TMS M SCL 6 M SBV 6 47 0.0000 -0.8250 M END