[
  {
    "molid": "mol37753",
    "smiles": "N[C@@H](Cc1nc[nH]c1I)C(=O)O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1[nH+]c[nH]c1I)C(=O)[O-]",
        "std_free_energy": -6.864113807678223,
        "relative_population": 0.9877735669248624
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+][C@@H](Cc1[nH+]c[nH]c1I)C(=O)O",
        "std_free_energy": 4.362818717956543,
        "relative_population": 0.999999747830834
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.64999997615814,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]