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        "molfile": "\n  Marvin  01132102352D          \n\n 28 27  0  0  0  0            999 V2000\n   -0.1744    0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1834   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9679    0.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2465    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3347    1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4008   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1082    1.9268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6132    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.5521    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1854   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1192    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.3457    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5201   -0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8537   -0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9048    1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3156    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8116   -1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5591   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1052   -1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1001    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1332   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0851    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8757    0.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3516    0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3697    0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8607    1.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1483   -1.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9268    0.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n 18 13  1  0  0  0  0\n 19 18  1  0  0  0  0\n 11  9  2  0  0  0  0\n 17 19  1  0  0  0  0\n  2  1  1  0  0  0  0\n  3  1  1  0  0  0  0\n  1  4  1  0  0  0  0\n  5  3  2  0  0  0  0\n  6  3  1  0  0  0  0\n  7  4  1  0  0  0  0\n  8  2  1  0  0  0  0\n  9 10  1  0  0  0  0\n 10  6  2  0  0  0  0\n 11  5  1  0  0  0  0\n 12  9  1  0  0  0  0\n 13  2  1  0  0  0  0\n 14  2  1  0  0  0  0\n 15  7  1  0  0  0  0\n 16  7  1  0  0  0  0\n 21 25  1  0  0  0  0\n 22 20  2  0  0  0  0\n 23 21  2  0  0  0  0\n 24 20  1  0  0  0  0\n 25 24  1  0  0  0  0\n 26 20  1  0  0  0  0\n 27 21  1  0  0  0  0\n 17 14  1  0  0  0  0\nM  END",
        "smiles": "CN(C)CC(c1ccc(cc1)O)C2(CCCCC2)O.C(CC(=O)O)C(=O)O.O",
        "formula": "C16H25NO2.C4H6O4.H2O",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "RACEMIC",
        "defined_stereo": 0,
        "ez_centers": 0,
        "molecular_weight": "399.4793",
        "optical_activity": "( + / - )",
        "references": [
          "1eb1d2b8-a2ac-461e-b9b6-ec349addbcb0",
          "4026ed88-ab03-4034-ac03-1d02fe93ab12"
        ],
        "stereo_centers": 1
      },
      "unii": "ZB22ENF0XR"
    }
  ]
}