[
  {
    "molid": "mol31059",
    "smiles": "O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I",
        "std_free_energy": -1.0120303630828857,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1OC2(c3ccccc31)c1cc(I)c([O-])c(I)c1Oc1c2cc(I)c(O)c1I",
        "std_free_energy": -5.616653919219971,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]