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0 0 0 0 0 0 0 0 0\n 15.7279 -7.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0134 -7.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0134 -8.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7279 -9.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4424 -8.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4424 -7.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4 5 1 0 0 0 0\n 1 11 1 0 0 0 0\n 12 2 1 0 0 0 0\n 11 12 1 0 0 0 0\n 12 13 2 0 0 0 0\n 2 14 1 6 0 0 0\n 14 15 1 0 0 0 0\n 2 16 1 0 0 0 0\n 17 3 1 0 0 0 0\n 16 17 1 0 0 0 0\n 17 18 2 0 0 0 0\n 3 19 1 1 0 0 0\n 19 20 1 0 0 0 0\n 20 21 2 0 0 0 0\n 20 22 1 0 0 0 0\n 3 23 1 0 0 0 0\n 24 4 1 0 0 0 0\n 23 24 1 0 0 0 0\n 24 25 2 0 0 0 0\n 4 26 1 1 0 0 0\n 5 27 1 1 0 0 0\n 5 28 1 0 0 0 0\n 4 29 1 0 0 0 0\n 30 6 1 0 0 0 0\n 29 30 1 0 0 0 0\n 30 31 2 0 0 0 0\n 6 32 1 1 0 0 0\n 32 33 1 0 0 0 0\n 33 34 1 0 0 0 0\n 34 35 1 0 0 0 0\n 35 36 1 0 0 0 0\n 6 37 1 0 0 0 0\n 38 7 1 0 0 0 0\n 37 38 1 0 0 0 0\n 38 39 2 0 0 0 0\n 7 40 1 1 0 0 0\n 7 41 1 0 0 0 0\n 41 42 1 0 0 0 0\n 42 43 1 0 0 0 0\n 43 44 2 0 0 0 0\n 45 44 1 0 0 0 0\n 46 45 1 0 0 0 0\n 42 46 2 0 0 0 0\n 1 47 1 6 0 0 0\n 47 48 2 0 0 0 0\n 49 8 1 0 0 0 0\n 47 49 1 0 0 0 0\n 8 50 1 0 0 0 0\n 50 51 1 0 0 0 0\n 50 52 1 0 0 0 0\n 8 53 1 6 0 0 0\n 53 54 2 0 0 0 0\n 53 55 1 0 0 0 0\n 55 56 1 0 0 0 0\n 56 57 1 0 0 0 0\n 57 58 2 0 0 0 0\n 59 9 1 0 0 0 0\n 57 59 1 0 0 0 0\n 9 60 1 0 0 0 0\n 60 61 1 0 0 0 0\n 61 62 1 0 0 0 0\n 61 63 1 0 0 0 0\n 9 64 1 6 0 0 0\n 64 65 2 0 0 0 0\n 10 66 1 1 0 0 0\n 64 66 1 0 0 0 0\n 10 67 1 0 0 0 0\n 67 68 2 0 0 0 0\n 67 69 1 0 0 0 0\n 10 70 1 0 0 0 0\n 70 71 1 0 0 0 0\n 71 72 1 0 0 0 0\n 72 73 1 0 0 0 0\n 1 74 1 0 0 0 0\n 74 75 1 0 0 0 0\n 75 76 1 0 0 0 0\n 76 77 2 0 0 0 0\n 77 78 1 0 0 0 0\n 79 78 2 0 0 0 0\n 80 79 1 0 0 0 0\n 75 80 2 0 0 0 0\nM END", "smiles": "CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@]([H])([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)N", "formula": "C50H80N14O14S", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ABSOLUTE", "defined_stereo": 10, "ez_centers": 0, "molecular_weight": "1133.3237", "optical_activity": "UNSPECIFIED", "references": [ "366e4da1-f4b0-4ea4-8492-5fbe59b034fc", "2e719655-9205-463f-9f15-af43a4bb8afa" ], "stereo_centers": 10 }, "unii": "94168F9W1D" } ] }