[
  {
    "molid": "mol11644",
    "smiles": "CC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O",
        "std_free_energy": -2.6043319702148438,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]",
        "std_free_energy": -8.961620330810547,
        "relative_population": 0.9799805630024087
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]",
        "std_free_energy": -5.413315773010254,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.12,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]