Mol:LBG00cck:R:R:R
40 38 0 0 0 0 0 0 0 0999 V2000 2.7622 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 -4.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -5.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 -3.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 -0.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 1.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 1.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 2.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 2.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 4.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 4.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 5.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 5.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 6.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6622 6.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6622 6.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4871 6.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -3.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 -3.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 -4.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 -4.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -4.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -5.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -5.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -6.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -6.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 -6.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -4.1693 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 -1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -3.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 -3.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 4 1 0 1 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 1 25 1 0 2 29 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 35 36 1 0 1 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0
M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 2 3 4 M SBL 1 1 24 M SMT 1 COCH3 M SBV 1 24 -3.6173 -0.4126 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 15 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 M SAL 2 5 20 21 22 23 24 M SBL 2 1 3 M SMT 2 CH2O(CH2)17CH3 M SBV 2 3 0.0000 -1.3778 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 12 25 26 27 28 29 30 31 32 33 34 35 36 M SBL 3 2 23 24 M SMT 3 CH2OCON(CH2)2N(CH3)3I M SBV 3 23 0.0000 1.4649 M SBV 3 24 3.6173 0.4126 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 4 37 38 39 40 M SBL 4 1 35 M SMT 4 OCOCH3 M SBV 4 35 -0.8248 -0.0000 S SKP 5 ID LBG00cck:R:R:R:01 FORMULA C31H61IN2O6 EXACTMASS 684.357430694 AVERAGEMASS 684.73069 SMILES C(CCCCCCCCCCCCCOCC(COC(=O)N(CCN(C)C)C(C)=O)OC(C)=O)CCCC M END
