[
  {
    "molid": "mol37436",
    "smiles": "CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]",
        "std_free_energy": -8.961615562438965,
        "relative_population": 0.9798463144782569
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC(=O)N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]",
        "std_free_energy": -5.449234962463379,
        "relative_population": 0.9691014362361682
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.94999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]