[
  {
    "molid": "mol33594",
    "smiles": "COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O",
        "std_free_energy": -5.831971645355225,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([NH3+])c2c(c1N)C(=O)c1ccccc1C2=O",
        "std_free_energy": 0.1565595418214798,
        "relative_population": 0.4568799187934277
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(N)c2c(c1[NH3+])C(=O)c1ccccc1C2=O",
        "std_free_energy": 0.018308088183403015,
        "relative_population": 0.5246188769271587
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]