[
  {
    "molid": "mol5983",
    "smiles": "Nc1ccc(I)cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(I)cc1N",
        "std_free_energy": -6.335189342498779,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(I)ccc1[NH3+]",
        "std_free_energy": -0.793444812297821,
        "relative_population": 0.5312598396106505
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(I)cc1[NH3+]",
        "std_free_energy": -0.6682421565055847,
        "relative_population": 0.46874016038934957
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.625,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.6800000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.5699999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]