[
  {
    "molid": "mol13809",
    "smiles": "Oc1c(I)cc(I)c2cccnc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1c(I)cc(I)c2cccnc12",
        "std_free_energy": -5.770712852478027,
        "relative_population": 0.9762272650302266
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1c(I)cc(I)c2ccc[nH+]c12",
        "std_free_energy": 2.7269701957702637,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1c(I)cc(I)c2cccnc12",
        "std_free_energy": -2.25785493850708,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]