[
  {
    "molid": "mol16817",
    "smiles": "Cc1cccc(NC(=O)c2nc(C)cc3cc[nH]c23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(NC(=O)c2nc(C)cc3cc[nH]c23)n1",
        "std_free_energy": -6.893399715423584,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(NC(=O)c2[nH+]c(C)cc3cc[nH]c23)n1",
        "std_free_energy": -2.55426025390625,
        "relative_population": 0.2965870022826642
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2cc[nH]c2c(C(=O)Nc2cccc(C)[nH+]2)n1",
        "std_free_energy": -3.4178638458251953,
        "relative_population": 0.7034129977173358
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]