[
  {
    "molid": "mol16066",
    "smiles": "CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(CCCC(=O)O)C4)no2)cc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCC[NH+](CCCC(=O)[O-])C4)no2)cc1Cl",
        "std_free_energy": -9.66154956817627,
        "relative_population": 0.9949393737283208
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(CCCC(=O)[O-])C4)no2)cc1Cl",
        "std_free_energy": -6.603644371032715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]