[
  {
    "molid": "mol16383",
    "smiles": "COc1cccc(-n2cc(C(=O)N(C)c3cccc(Cl)c3)c3ccccc3c2=O)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(-n2cc(C(=[OH+])N(C)c3cccc(Cl)c3)c3ccccc3c2=O)c1",
        "std_free_energy": 10.054171562194824,
        "relative_population": 0.8936273844394284
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(-n2cc(C(=O)N(C)c3cccc(Cl)c3)c3ccccc3c2=[OH+])c1",
        "std_free_energy": 12.182512283325195,
        "relative_population": 0.10637261556057159
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cccc(-n2cc(C(=[OH+])N(C)c3cccc(Cl)c3)c3ccccc3c2=[OH+])c1",
        "std_free_energy": 21.388439178466797,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.37,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]