Mol:LBG00kkk:R:R:18000SC01
44 45 0 0 0 0 0 0 0 0999 V2000 -6.7490 5.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9587 2.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9587 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7676 5.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 0.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 2.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 2.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 3.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 3.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 2.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 5.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6215 4.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 4.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 5.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 5.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6215 5.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4411 5.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -0.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 -1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 -1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 -1.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -1.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 -2.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 -2.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -3.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 -3.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -3.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 -3.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 -4.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 -4.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -5.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 -5.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7490 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 5.1405 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 5.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 4.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 2.4097 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 3.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 2 5 1 0 3 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 7 12 2 0 10 13 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 2 0 17 20 1 0 6 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 14 39 1 0 4 39 1 0 39 40 2 0 39 41 2 0 5 42 1 0 7 42 1 0 42 43 2 0 42 44 2 0
M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 M SAL 1 3 36 37 38 M SBL 1 1 20 M SMT 1 (CH2)17CH3 M SBV 1 20 -1.1039 -0.0291 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 39 40 41 M SBL 2 2 38 39 M SMT 2 SO2 M SBV 2 38 1.6384 0.0000 M SBV 2 39 -1.0951 0.0291 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 3 42 43 44 M SBL 3 2 42 43 M SMT 3 SO2 M SBV 3 42 -1.2258 0.0000 M SBV 3 43 1.6384 0.0000 S SKP 5 ID LBG00kkk:R:R:18000SC01:01 FORMULA C35H56O7S2 EXACTMASS 652.346745526 AVERAGEMASS 652.94694 SMILES C(OCCCCCCCCCCCCCCCCCC)C(OS(=O)(=O)c(c2)ccc(c2)C)COS(=O)(=O)c(c1)ccc(c1)C M END
