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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6842 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5209 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4782 -1.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5379 -7.3380 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0\n 2.5379 -7.3380 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0\n 2.5379 -7.3380 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 1 0 0 0 0\n 8 7 1 0 0 0 0\n 9 8 1 0 0 0 0\n 10 9 1 0 0 0 0\n 11 10 1 0 0 0 0\n 12 11 1 0 0 0 0\n 13 12 1 0 0 0 0\n 14 13 1 0 0 0 0\n 15 14 1 0 0 0 0\n 2 16 1 0 0 0 0\n 16 17 1 0 0 0 0\n 17 18 1 0 0 0 0\n 18 19 1 0 0 0 0\n 19 20 1 0 0 0 0\n 21 20 1 0 0 0 0\n 22 20 1 0 0 0 0\n 20 23 1 0 0 0 0\n 23 24 1 0 0 0 0\n 25 24 1 0 0 0 0\n 24 26 1 0 0 0 0\n 26 27 1 0 0 0 0\n 27 28 1 0 0 0 0\n 29 28 1 0 0 0 0\n 30 29 1 0 0 0 0\n 31 30 1 0 0 0 0\n 32 31 1 0 0 0 0\n 33 32 1 0 0 0 0\n 34 33 1 0 0 0 0\n 35 34 1 0 0 0 0\n 36 35 1 0 0 0 0\n 37 36 1 0 0 0 0\n 38 37 1 0 0 0 0\n 39 38 2 0 0 0 0\n 40 38 1 0 0 0 0\n 41 40 1 0 0 0 0\n 42 41 1 0 0 0 0\n 43 42 1 0 0 0 0\n 44 43 1 0 0 0 0\n 45 44 1 0 0 0 0\n 46 45 1 0 0 0 0\n 47 46 1 0 0 0 0\n 48 47 1 0 0 0 0\n 49 48 1 0 0 0 0\n 50 49 1 0 0 0 0\n 51 50 1 0 0 0 0\n 52 51 1 0 0 0 0\n 53 33 1 0 0 0 0\n 54 33 1 0 0 0 0\n 55 31 1 0 0 0 0\n 56 28 2 0 0 0 0\n 57 28 1 0 0 0 0\n 58 57 1 0 0 0 0\n 59 58 1 0 0 0 0\n 60 59 1 0 0 0 0\n 61 60 1 0 0 0 0\n 62 61 1 0 0 0 0\n 63 62 1 0 0 0 0\n 64 63 1 0 0 0 0\n 65 64 1 0 0 0 0\n 66 65 1 0 0 0 0\n 67 66 2 0 0 0 0\n 68 66 1 0 0 0 0\n 69 68 1 0 0 0 0\n 70 69 1 0 0 0 0\n 71 70 1 0 0 0 0\n 72 71 1 0 0 0 0\n 73 72 1 0 0 0 0\n 74 73 1 0 0 0 0\n 75 74 1 0 0 0 0\n 76 75 1 0 0 0 0\n 77 76 1 0 0 0 0\n 78 77 1 0 0 0 0\n 79 78 1 0 0 0 0\n 80 79 1 0 0 0 0\n 81 61 1 0 0 0 0\n 82 61 1 0 0 0 0\n 83 59 1 0 0 0 0\n 1 2 2 0 0 0 0\n 3 2 1 0 0 0 0\nM CHG 6 20 1 33 1 61 1 84 -1 85 -1 86 -1\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 3 84 85 86\nM SPA 1 1 84\nM SDI 1 4 2.1179 -7.7580 2.1179 -6.9180\nM SDI 1 4 2.9579 -6.9180 2.9579 -7.7580\nM SMT 1 3\nM END", "smiles": "CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(COP(=O)(OCC(C[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCC)O)OCC(C[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCC)O)O.[Cl-].[Cl-].[Cl-]", "formula": "C66H138N6O10P.3Cl", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "MIXED", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "1313.1712", "optical_activity": "UNSPECIFIED", "references": [ "b8689694-deeb-403e-8ba9-5c3bcd492215", "801a04f5-f038-499d-ac2d-389a2290fb9a" ], "stereo_centers": 3 }, "unii": "E4821CQM1I" } ] }