[
  {
    "molid": "mol38197",
    "smiles": "COc1ccc(-c2nnc(-c3ccccc3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2nnc(-c3ccccc3)o2)cc1",
        "std_free_energy": -6.430275917053223,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1",
        "std_free_energy": 3.8019425868988037,
        "relative_population": 0.5147791356281517
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1",
        "std_free_energy": 3.8610763549804688,
        "relative_population": 0.4852208643718482
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]