[
  {
    "molid": "mol32186",
    "smiles": "CC(C)(C)c1onc(O)c1CC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -9.104055404663086,
        "relative_population": 0.978308377414426
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -1.2768959999084473,
        "relative_population": 0.950251243470566
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)(C)c1onc([O-])c1C[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.440901756286621,
        "relative_population": 0.9859617895115872
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)(C)c1onc([O-])c1C[C@@H](N)C(=O)[O-]",
        "std_free_energy": -1.4595386981964111,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.26000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.17,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]