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-3.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7952 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2493 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7630 -1.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3692 -3.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0093 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5201 -1.5876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0600 -4.0416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1725 -2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6182 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2505 -0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 6 2 0 0 0 0\n 3 7 2 0 0 0 0\n 3 8 1 0 0 0 0\n 4 9 1 0 0 0 0\n 5 10 2 0 0 0 0\n 6 11 1 0 0 0 0\n 7 12 1 0 0 0 0\n 8 13 2 0 0 0 0\n 9 14 1 0 0 0 0\n 10 15 1 0 0 0 0\n 12 16 2 0 0 0 0\n 14 17 1 0 0 0 0\n 15 18 1 0 0 0 0\n 17 19 1 0 0 0 0\n 17 20 1 0 0 0 0\n 11 15 2 0 0 0 0\n 13 16 1 0 0 0 0\n 1 21 1 0 0 0 0\nM END", "smiles": "CC(c1ccccc1)(c2ccc(cc2)Cl)OCCN(C)C", "formula": "C18H22ClNO", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "RACEMIC", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "303.827", "optical_activity": "( + / - )", "references": [ "c67583bf-2f2c-43ff-b209-f00a76de77be", "a81a8d4e-9d44-46a1-be75-8d54ddfcf697", "11f9b77d-c181-49cd-81c7-09db62c393ef" ], "stereo_centers": 1 }, "unii": "3UVD77BP8R" } ] }