[
  {
    "molid": "mol16816",
    "smiles": "Cc1cc2cc[nH]c2c(C(=O)Nc2ccccn2)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2cc[nH]c2c(C(=O)Nc2ccccn2)[nH+]1",
        "std_free_energy": -2.433180570602417,
        "relative_population": 0.40920822969930715
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2cc[nH]c2c(C(=O)Nc2cccc[nH+]2)n1",
        "std_free_energy": -2.800420045852661,
        "relative_population": 0.5907917703006929
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc2cc[nH]c2c(C(=O)Nc2cccc[nH+]2)[nH+]1",
        "std_free_energy": 10.140792846679688,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]