[
  {
    "molid": "mol20922",
    "smiles": "CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C",
        "std_free_energy": -3.09195613861084,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Oc1cc(C(C)C)c(OCC[NH+](C)C)cc1C",
        "std_free_energy": -7.9599504470825195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 8.72000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]