[
  {
    "molid": "mol15198",
    "smiles": "Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCOCC1",
        "std_free_energy": -5.780841827392578,
        "relative_population": 0.6445627428041215
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1",
        "std_free_energy": -5.1856184005737305,
        "relative_population": 0.35543725719587854
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCOCC1",
        "std_free_energy": -2.8308963775634766,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1",
        "std_free_energy": -1.3892511129379272,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8299999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8400002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]