[
  {
    "molid": "mol14583",
    "smiles": "Oc1c(Cl)cc(Cl)cc1CN1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1",
        "std_free_energy": -7.381659984588623,
        "relative_population": 0.9903519106980729
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1",
        "std_free_energy": -6.131314754486084,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1c(Cl)cc(Cl)cc1CN1CCCCC1",
        "std_free_energy": 3.1208183765411377,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.9699998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.96999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]