[
  {
    "molid": "mol14336",
    "smiles": "CCN(CC)Cc1cc(Cl)cc(Cl)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1cc(Cl)cc(Cl)c1[O-]",
        "std_free_energy": -7.525437355041504,
        "relative_population": 0.9977569308244312
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1cc(Cl)cc(Cl)c1O",
        "std_free_energy": -6.229869842529297,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)Cc1cc(Cl)cc(Cl)c1[O-]",
        "std_free_energy": 4.023585319519043,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.9499998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.94999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]