[
  {
    "molid": "mol19705",
    "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c(C(=O)OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c(C(=O)OC)c1",
        "std_free_energy": -5.849751949310303,
        "relative_population": 0.9705341737326492
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c([O-])c(C(=O)OC)c1",
        "std_free_energy": -1.6012674570083618,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]