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0 0 0 0 0 0 0 0 0\n 19.9566 -15.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.2421 -13.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.5276 -13.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.8132 -12.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.5276 -12.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 19.2421 -12.1499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 19.2421 -11.3249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 18.5276 -10.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.9565 -10.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.9565 -12.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.6709 -12.1499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 21.3854 -12.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 21.3854 -13.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.0999 -13.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 22.0999 -12.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.8143 -12.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 23.5288 -12.1499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 23.5288 -11.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 24.2433 -10.9124 0.0000 C 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0\n 7.0962 -13.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6673 -10.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9528 -11.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6673 -10.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 27.1010 -12.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 6 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 8 10 2 0 0 0 0\n 11 3 1 0 0 0 0\n 11 12 1 0 0 0 0\n 12 13 1 0 0 0 0\n 13 14 1 1 0 0 0\n 14 15 1 0 0 0 0\n 16 13 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 6 0 0 0\n 19 20 1 0 0 0 0\n 20 21 1 0 0 0 0\n 21 22 1 0 0 0 0\n 22 23 1 0 0 0 0\n 23 24 1 0 0 0 0\n 23 25 2 0 0 0 0\n 26 18 1 0 0 0 0\n 26 27 1 0 0 0 0\n 27 28 1 0 0 0 0\n 28 29 1 1 0 0 0\n 29 30 1 0 0 0 0\n 30 31 1 0 0 0 0\n 31 32 1 0 0 0 0\n 32 33 1 0 0 0 0\n 34 28 1 0 0 0 0\n 34 35 1 0 0 0 0\n 35 36 1 0 0 0 0\n 36 37 1 6 0 0 0\n 37 38 1 0 0 0 0\n 38 39 1 0 0 0 0\n 40 39 2 0 0 0 0\n 41 40 1 0 0 0 0\n 41 42 1 0 0 0 0\n 43 41 2 0 0 0 0\n 44 43 1 0 0 0 0\n 38 44 2 0 0 0 0\n 45 36 1 0 0 0 0\n 45 46 1 0 0 0 0\n 47 46 1 1 0 0 0\n 47 48 1 0 0 0 0\n 48 49 1 6 0 0 0\n 48 50 1 0 0 0 0\n 51 47 1 0 0 0 0\n 51 52 1 0 0 0 0\n 52 53 1 0 0 0 0\n 53 54 1 6 0 0 0\n 54 55 1 0 0 0 0\n 56 53 1 0 0 0 0\n 56 57 1 0 0 0 0\n 57 58 1 0 0 0 0\n 58 59 1 1 0 0 0\n 59 60 1 0 0 0 0\n 60 61 1 0 0 0 0\n 62 61 1 0 0 0 0\n 62 63 2 0 0 0 0\n 63 64 1 0 0 0 0\n 64 65 2 0 0 0 0\n 66 61 2 0 0 0 0\n 65 66 1 0 0 0 0\n 67 62 1 0 0 0 0\n 68 67 1 0 0 0 0\n 60 68 2 0 0 0 0\n 69 58 1 0 0 0 0\n 69 70 1 0 0 0 0\n 70 71 1 0 0 0 0\n 71 72 1 6 0 0 0\n 72 73 1 0 0 0 0\n 73 74 1 0 0 0 0\n 75 74 2 0 0 0 0\n 76 75 1 0 0 0 0\n 76 77 1 0 0 0 0\n 78 76 2 0 0 0 0\n 79 78 1 0 0 0 0\n 73 79 2 0 0 0 0\n 80 71 1 0 0 0 0\n 80 81 2 0 0 0 0\n 69 82 2 0 0 0 0\n 56 83 2 0 0 0 0\n 51 84 2 0 0 0 0\n 45 85 2 0 0 0 0\n 34 86 2 0 0 0 0\n 26 87 2 0 0 0 0\n 16 88 2 0 0 0 0\n 11 89 2 0 0 0 0\n 1 90 1 0 0 0 0\n 90 91 1 0 0 0 0\n 91 92 1 0 0 0 0\n 92 93 1 0 0 0 0\n 94 93 2 0 0 0 0\n 95 94 1 0 0 0 0\n 95 96 1 0 0 0 0\n 97 95 2 0 0 0 0\n 98 97 1 0 0 0 0\n 92 98 2 0 0 0 0\n 90 99 1 6 0 0 0\n 1100 2 0 0 0 0\n103102 2 0 0 0 0\n103101 1 0 0 0 0\n 99103 1 0 0 0 0\n 80104 1 0 0 0 0\nM END", "smiles": "C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N)NC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccc(cc5)O)NC(=O)C)O", "formula": "C68H95N19O17", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ABSOLUTE", "defined_stereo": 11, "ez_centers": 0, "molecular_weight": "1450.6017", "optical_activity": "UNSPECIFIED", "references": [ "1cc812c3-3d09-4c46-95ba-71d1f62be174", "2b4d6fe1-65e6-41c2-87d4-bdeef0cd7c32" ], "stereo_centers": 11 }, "unii": "30510A08G7" } ] }