[
  {
    "molid": "mol15019",
    "smiles": "CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl",
        "std_free_energy": -6.893754482269287,
        "relative_population": 0.9941345879579565
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl",
        "std_free_energy": -5.957021236419678,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(CN)c2)c(Cl)c1Cl",
        "std_free_energy": 2.677612543106079,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3800001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.38000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]