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0 0 0 0 0 0 0 0 0 0\n 49.8807 -9.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 50.7057 -9.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 51.1183 -8.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 51.9433 -8.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 52.3557 -7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 53.1807 -7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 53.5933 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 53.1807 -6.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 53.5933 -5.8262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 54.4183 -5.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 53.1807 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 53.5933 -4.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 53.1807 -3.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 53.5933 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 53.1807 -2.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 53.5933 -1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 46.1683 -12.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 45.7558 -13.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 52.3558 -23.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 51.9433 -22.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 52.3558 -22.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 51.9433 -21.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 52.3558 -20.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 51.9433 -20.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 53.1808 -19.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 52.3558 -19.4012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 51.9433 -18.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 52.3558 -17.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 51.9433 -17.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 51.1183 -17.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 50.7058 -16.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 49.8808 -16.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 49.4683 -15.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 48.6433 -15.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 48.2308 -15.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 47.4058 -15.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 47.4058 -13.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 46.9933 -14.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 46.1683 -14.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 3 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 7 6 2 0 0 0 0\n 8 6 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 16 15 2 0 0 0 0\n 17 16 1 0 0 0 0\n 18 17 1 0 0 0 0\n 19 18 1 0 0 0 0\n 20 19 1 0 0 0 0\n 21 20 1 0 0 0 0\n 22 21 1 0 0 0 0\n 23 22 1 0 0 0 0\n 24 23 1 0 0 0 0\n 18 25 1 6 0 0 0\n 3 26 1 0 0 0 0\n 26 27 1 0 0 0 0\n 28 27 2 0 0 0 0\n 29 27 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 2 0 0 0 0\n 38 37 1 0 0 0 0\n 39 38 1 0 0 0 0\n 39 40 1 6 0 0 0\n 41 39 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 95 47 1 0 0 0 0\n 49 94 1 0 0 0 0\n 48 49 1 0 0 0 0\n 50 48 1 0 0 0 0\n 50 51 1 0 0 0 0\n 51 52 1 0 0 0 0\n 52 53 1 0 0 0 0\n 54 53 1 0 0 0 0\n 55 54 1 0 0 0 0\n 56 55 1 0 0 0 0\n 57 56 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 2 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 1 0 0 0 0\n 68 67 1 0 0 0 0\n 69 68 1 0 0 0 0\n 70 69 1 0 0 0 0\n 64 71 1 1 0 0 0\n 72 53 2 0 0 0 0\n 50 73 1 0 0 0 0\n 73 74 1 0 0 0 0\n 75 74 2 0 0 0 0\n 76 74 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 80 1 0 0 0 0\n 82 81 1 0 0 0 0\n 83 82 1 0 0 0 0\n 84 83 2 0 0 0 0\n 85 84 1 0 0 0 0\n 86 85 1 0 0 0 0\n 86 87 1 1 0 0 0\n 88 86 1 0 0 0 0\n 89 88 1 0 0 0 0\n 90 89 1 0 0 0 0\n 91 90 1 0 0 0 0\n 92 91 1 0 0 0 0\n 93 92 1 0 0 0 0\n 95 94 1 0 0 0 0\n116 95 1 0 0 0 0\n 96 97 1 0 0 0 0\n 97 98 1 0 0 0 0\n 98 99 1 0 0 0 0\n 99100 1 0 0 0 0\n100101 1 0 0 0 0\n101103 1 0 0 0 0\n103102 1 6 0 0 0\n103104 1 0 0 0 0\n104105 1 0 0 0 0\n105106 2 0 0 0 0\n106107 1 0 0 0 0\n107108 1 0 0 0 0\n108109 1 0 0 0 0\n109110 1 0 0 0 0\n110111 1 0 0 0 0\n111112 1 0 0 0 0\n112113 1 0 0 0 0\n113115 1 0 0 0 0\n114115 2 0 0 0 0\n116115 1 0 0 0 0\n 47 2 1 0 0 0 0\nM END", "smiles": "CCCCCC[C@H](C/C=C\\CCCCCCCC(=O)OCC(COCC(COCC(COC(=O)CCCCCCC/C=C\\C[C@@H](CCCCCC)O)OC(=O)CCCCCCC/C=C\\C[C@@H](CCCCCC)O)OC(=O)CCCCCCC/C=C\\C[C@@H](CCCCCC)O)OC(=O)CCCCCCC/C=C\\C[C@@H](CCCCCC)O)O", "formula": "C99H180O17", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "MIXED", "defined_stereo": 5, "ez_centers": 5, "molecular_weight": "1642.4821", "optical_activity": "UNSPECIFIED", "references": [ "c4ade900-383a-e408-0961-9a3185235892" ], "stereo_centers": 7 }, "unii": "7Q0OK5DOT4" } ] }