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0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.7203 -5.8007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 10.1429 -5.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1429 -4.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4430 -4.5612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 9.2894 -3.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2592 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7203 -6.6304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5966 -4.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2828 -6.6162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9970 -5.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4277 -7.4412 0.0000 O 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 0 0 0 0\n 3 5 2 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 9 8 1 0 0 0 0\n 10 9 1 0 0 0 0\n 10 11 1 1 0 0 0\n 10 12 1 0 0 0 0\n 1 12 2 0 0 0 0\n 10 5 1 0 0 0 0\n 9 13 1 0 0 0 0\n 14 13 1 0 0 0 0\n 15 14 1 0 0 0 0\n 15 16 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 0 0 0 0\n 19 15 1 0 0 0 0\n 19 20 1 1 0 0 0\n 19 21 1 6 0 0 0\n 16 22 1 6 0 0 0\n 8 16 1 0 0 0 0\n 15 23 1 1 0 0 0\n 9 24 1 6 0 0 0\n 8 25 1 1 0 0 0\n 2 26 2 0 0 0 0\nM END", "smiles": "C[C@@]12C=CC(=O)C(=C2CC[C@]3([H])[C@]1([H])CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)Cl", "formula": "C20H27ClO2", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ABSOLUTE", "defined_stereo": 6, "ez_centers": 0, "molecular_weight": "334.8809", "optical_activity": "UNSPECIFIED", "references": [ "c202fd05-5cc8-4708-83a1-ee4d24596584", "f3a55c0b-1778-4bc2-993f-a96273a1837d" ], "stereo_centers": 6 }, "unii": "ZPZ473F40K" } ] }