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0 0 0 0 0\n 20.8440 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.1295 -2.0624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 19.4150 -2.4751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 18.7006 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2715 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.9861 -3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.9861 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2715 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.5571 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.5571 -3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8426 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1281 -3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4137 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 14.4137 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6992 -4.9501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9847 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9847 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6992 -3.3001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6992 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.8900 -8.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 20.8900 -7.2895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 21.6042 -6.8792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 21.6042 -6.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 22.3184 -7.2895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 22.3184 -8.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 23.0370 -6.8792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 23.0370 -6.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 23.7514 -7.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.7514 -8.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 20.1758 -6.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.4617 -7.2895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 1 0 0 0\n 3 5 1 0 0 0 0\n 5 6 1 1 0 0 0\n 5 7 1 0 0 0 0\n 7 8 1 1 0 0 0\n 7 9 1 0 0 0 0\n 9 10 2 0 0 0 0\n 11 2 1 0 0 0 0\n 12 11 1 0 0 0 0\n 17 13 1 0 0 0 0\n 15 14 2 0 0 0 0\n 43 15 1 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 1 0 0 0 0\n 18 17 2 0 0 0 0\n 42 18 1 0 0 0 0\n 30 19 2 0 0 0 0\n 22 20 2 0 0 0 0\n 22 21 1 0 0 0 0\n 28 22 1 6 0 0 0\n 25 23 2 0 0 0 0\n 25 24 1 0 0 0 0\n 26 25 1 0 0 0 0\n 27 26 1 0 0 0 0\n 28 27 1 0 0 0 0\n 29 28 1 0 0 0 0\n 30 29 1 0 0 0 0\n 33 30 1 0 0 0 0\n 36 31 1 0 0 0 0\n 31 32 2 0 0 0 0\n 32 33 1 0 0 0 0\n 34 33 2 0 0 0 0\n 35 34 1 0 0 0 0\n 36 35 2 0 0 0 0\n 37 36 1 0 0 0 0\n 38 37 1 0 0 0 0\n 39 38 1 1 0 0 0\n 44 39 1 0 0 0 0\n 39 40 1 0 0 0 0\n 40 41 1 0 0 0 0\n 42 41 1 0 0 0 0\n 43 42 2 0 0 0 0\n 44 43 1 0 0 0 0\n 45 44 1 0 0 0 0\n 47 46 1 6 0 0 0\n 47 48 1 0 0 0 0\n 56 47 1 0 0 0 0\n 48 49 1 1 0 0 0\n 48 50 1 0 0 0 0\n 50 51 1 1 0 0 0\n 50 52 1 0 0 0 0\n 52 53 1 1 0 0 0\n 52 54 1 0 0 0 0\n 54 55 2 0 0 0 0\n 57 56 1 0 0 0 0\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 46 47 48\nM SAL 1 9 49 50 51 52 53 54 55 56 57\nM SPA 1 12 1 2 3 4 5 6 7 8 9 10 11 12\nM SDI 1 4 19.0417 -8.5392 19.0417 -5.6342\nM SDI 1 4 24.1714 -5.6342 24.1714 -8.5392\nM SMT 1 2\nM END", "smiles": "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc3c1c(=O)[nH]c(N)n3.C(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)N.C(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)N", "formula": "C20H25N7O6.2C6H13NO5", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ABSOLUTE", "defined_stereo": 10, "ez_centers": 0, "molecular_weight": "817.7993", "optical_activity": "UNSPECIFIED", "references": [ "671549c8-d2c5-4f67-a822-48a1997b8381", "b10fb4d7-0408-4309-83af-421f73e7a1fb" ], "stereo_centers": 10 }, "unii": "Q65PL71Q1A" } ] }