[
  {
    "molid": "mol20539",
    "smiles": "CC(C)CCOc1cc(N)ccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CCOc1cc([NH3+])ccc1C(=O)[O-]",
        "std_free_energy": -3.260864496231079,
        "relative_population": 0.18576497517041185
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)CCOc1cc(N)ccc1C(=O)O",
        "std_free_energy": -4.738631248474121,
        "relative_population": 0.8142350248295881
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)CCOc1cc(N)ccc1C(=O)[O-]",
        "std_free_energy": -9.093948364257812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]