[
  {
    "molid": "mol14573",
    "smiles": "Oc1c(Cl)cc(Cl)cc1CN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1",
        "std_free_energy": -5.240198135375977,
        "relative_population": 0.4527054551285765
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1c(Cl)cc(Cl)cc1CN1CCOCC1",
        "std_free_energy": -5.429943561553955,
        "relative_population": 0.5472945448714234
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1",
        "std_free_energy": -3.923495054244995,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1c(Cl)cc(Cl)cc1CN1CCOCC1",
        "std_free_energy": -0.7945609092712402,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8500004,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.94999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.6700001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.53000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]