[
  {
    "molid": "mol20460",
    "smiles": "Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1",
        "std_free_energy": -7.0571160316467285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)c2[nH+]c(-c3ccccn3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1",
        "std_free_energy": -0.16610164940357208,
        "relative_population": 0.43362145725045187
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)c2nc(-c3cccc[nH+]3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1",
        "std_free_energy": -0.4331923723220825,
        "relative_population": 0.5663785427495481
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]