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0 0 0 0 0 0 0 0\n 11.5731 -4.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0901 -3.1788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5795 -3.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1 0 0 0\n 3 2 1 0 0 0 0\n 4 3 1 0 0 0 0\n 4 5 1 6 0 0 0\n 4 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 2 1 0 0 0 0\n 6 8 1 1 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 6 0 0 0\n 16 15 1 0 0 0 0\n 17 16 1 0 0 0 0\n 17 18 1 6 0 0 0\n 19 18 1 0 0 0 0\n 20 19 2 0 0 0 0\n 21 20 1 0 0 0 0\n 22 21 2 0 0 0 0\n 23 21 1 0 0 0 0\n 20 24 1 0 0 0 0\n 24 25 1 0 0 0 0\n 25 26 2 0 0 0 0\n 26 18 1 0 0 0 0\n 27 17 1 0 0 0 0\n 27 28 1 0 0 0 0\n 28 15 1 0 0 0 0\n 28 29 1 1 0 0 0\n 27 30 1 1 0 0 0\n 31 12 2 0 0 0 0\n 32 12 1 0 0 0 0\n 33 10 1 0 0 0 0\n 34 10 2 0 0 0 0\n 3 35 1 6 0 0 0\n 36 1 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 40 38 2 0 0 0 0\n 40 41 1 0 0 0 0\n 41 42 2 0 0 0 0\n 42 36 1 0 0 0 0\n 43 37 1 0 0 0 0\n 43 44 2 0 0 0 0\n 44 1 1 0 0 0 0\nM END", "smiles": "C1=CN(C=C(C1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@H](n4cnc5c(N)ncnc54)O3)O)O)O2)O)O", "formula": "C21H29N7O14P2", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ABSOLUTE", "defined_stereo": 8, "ez_centers": 0, "molecular_weight": "665.4419", "optical_activity": "UNSPECIFIED", "references": [ "96f12168-3a0f-488e-af15-659919255ddc", "0f830972-ea22-444b-9079-fb8fa11d2ded" ], "stereo_centers": 8 }, "unii": "4J24DQ0916" } ] }