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0\n 7.6240 -6.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.8083 -5.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7209 -5.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1679 -4.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4784 -4.8087 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0\n 8.9932 -4.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0318 -5.4205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.8475 -5.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4010 -5.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2553 -6.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 10.0710 -6.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6828 -6.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6245 -7.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9254 -7.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4010 -8.3919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1389 -7.6053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.6436 -8.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8280 -8.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4201 -8.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 1 5 2 0 0 0 0\n 7 6 1 6 0 0 0\n 9 8 1 1 0 0 0\n 9 7 1 0 0 0 0\n 10 9 1 0 0 0 0\n 10 11 1 0 0 0 0\n 11 12 2 0 0 0 0\n 14 13 1 0 0 0 0\n 15 14 1 0 0 0 0\n 12 15 1 0 0 0 0\n 17 16 1 0 0 0 0\n 18 17 1 0 0 0 0\n 15 18 2 0 0 0 0\n 19 18 1 0 0 0 0\n 20 19 2 0 0 0 0\n 11 20 1 0 0 0 0\n 21 20 1 6 0 0 0\n 9 21 1 0 0 0 0\n 21 22 1 1 0 0 0\n 22 23 1 0 0 0 0\n 25 24 1 1 0 0 0\n 25 23 1 0 0 0 0\n 27 26 1 6 0 0 0\n 27 25 1 0 0 0 0\n 21 27 1 0 0 0 0\n 27 28 1 0 0 0 0\n 30 29 1 6 0 0 0\n 30 28 1 0 0 0 0\n 7 30 1 0 0 0 0\n 30 31 1 0 0 0 0\n 31 24 1 0 0 0 0\n 31 32 2 0 0 0 0\n 33 32 1 0 0 0 0\n 34 33 1 0 0 0 0\n 36 35 1 6 0 0 0\n 36 34 1 0 0 0 0\n 36 7 1 0 0 0 0\n 37 36 1 0 0 0 0\n 38 37 1 0 0 0 0\n 38 10 1 0 0 0 0\n 39 38 2 0 0 0 0\n 41 40 1 6 0 0 0\n 43 41 1 0 0 0 0\n 41 64 1 0 0 0 0\n 70 41 1 0 0 0 0\n 43 42 1 1 0 0 0\n 44 43 1 0 0 0 0\n 43 55 1 0 0 0 0\n 44 45 1 0 0 0 0\n 72 44 1 0 0 0 0\n 45 46 2 0 0 0 0\n 45 54 1 0 0 0 0\n 46 49 1 0 0 0 0\n 48 47 1 0 0 0 0\n 49 48 1 0 0 0 0\n 49 52 2 0 0 0 0\n 51 50 1 0 0 0 0\n 52 51 1 0 0 0 0\n 53 52 1 0 0 0 0\n 54 53 2 0 0 0 0\n 55 54 1 6 0 0 0\n 55 56 1 1 0 0 0\n 55 61 1 0 0 0 0\n 56 57 1 0 0 0 0\n 59 57 1 0 0 0 0\n 59 58 1 1 0 0 0\n 65 58 1 0 0 0 0\n 61 59 1 0 0 0 0\n 61 60 1 6 0 0 0\n 61 62 1 0 0 0 0\n 64 62 1 0 0 0 0\n 64 63 1 6 0 0 0\n 64 65 1 0 0 0 0\n 65 66 2 0 0 0 0\n 67 66 1 0 0 0 0\n 68 67 1 0 0 0 0\n 70 68 1 0 0 0 0\n 70 69 1 6 0 0 0\n 71 70 1 0 0 0 0\n 72 71 1 0 0 0 0\n 73 72 2 0 0 0 0\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 15 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20\nM SAL 1 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35\nM SAL 1 15 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50\nM SAL 1 15 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65\nM SAL 1 8 66 67 68 69 70 71 72 73\nM SPA 1 15 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20\nM SPA 1 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35\nM SPA 1 4 36 37 38 39\nM SDI 1 4 3.4461 -9.3362 3.4461 -4.1557\nM SDI 1 4 11.1028 -4.1557 11.1028 -9.3362\nM SMT 1 2\nM END", "smiles": "COc1cc2c(cc1OC)N3C(=O)C[C@@]4([H])[C@]5([H])[C@@]6([H])C[C@@]7([H])[C@]2(CC[N@]7CC6=CCO4)[C@]53[H].COc1cc2c(cc1OC)N3C(=O)C[C@@]4([H])[C@]5([H])[C@@]6([H])C[C@@]7([H])[C@]2(CC[N@]7CC6=CCO4)[C@]53[H].OS(=O)(=O)O", "formula": "2C23H26N2O4.H2O4S", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ABSOLUTE", "defined_stereo": 14, "ez_centers": 0, "molecular_weight": "887.0084", "optical_activity": "UNSPECIFIED", "references": [ "bf45cbe7-f93c-44b5-b86b-1bfb12ba90c7", "b137ff83-458c-4cec-9ac4-7e6a6e70781b" ], "stereo_centers": 14 }, "unii": "KY7O12XPOQ" } ] }