[
  {
    "molid": "mol34686",
    "smiles": "CC(=O)/C(=C(\\C)O)C(c1ccccc1)N1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)/C(=C(\\C)O)[C@H](c1ccccc1)N1CCCCC1",
        "std_free_energy": -3.829773426055908,
        "relative_population": 0.14473375767128915
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)/C(=C(\\C)[O-])[C@H](c1ccccc1)[NH+]1CCCCC1",
        "std_free_energy": -5.606290340423584,
        "relative_population": 0.855266242328711
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[CH2-]/C(O)=C(\\C(C)=O)[C@H](c1ccccc1)N1CCCCC1",
        "std_free_energy": 4.841063022613525,
        "relative_population": 0.1403507487073503
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)/C(=C(\\C)[O-])[C@H](c1ccccc1)N1CCCCC1",
        "std_free_energy": 3.0292978286743164,
        "relative_population": 0.8591210496357612
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]