[
  {
    "molid": "mol424",
    "smiles": "COc1ccc2nc(-c3ccccc3)cc(N)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nc(-c3ccccc3)cc(N)c2c1",
        "std_free_energy": -3.80240535736084,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]c(-c3ccccc3)cc(N)c2c1",
        "std_free_energy": -8.141279220581055,
        "relative_population": 0.5819831475377789
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2nc(-c3ccccc3)cc([NH3+])c2c1",
        "std_free_energy": -7.810359477996826,
        "relative_population": 0.41801685246222114
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]