[
  {
    "molid": "mol9262",
    "smiles": "O=c1[nH]cc(I)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]cc(I)c(=O)[nH]1",
        "std_free_energy": -5.1868791580200195,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[n-]cc(I)c(=O)[nH]1",
        "std_free_energy": -2.9373867511749268,
        "relative_population": 0.6708971879991862
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[n-]c(=O)c(I)c[nH]1",
        "std_free_energy": -2.2251410484313965,
        "relative_population": 0.32910281200081387
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.13000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]