[
  {
    "molid": "mol3469",
    "smiles": "COc1cc(O)ccc1C(=N)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(O)ccc1C(=N)c1ccccc1",
        "std_free_energy": -3.7789363861083984,
        "relative_population": 0.16291314291657327
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc([O-])ccc1C(=[NH2+])c1ccccc1",
        "std_free_energy": -5.415647029876709,
        "relative_population": 0.8370868570834268
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(O)ccc1C(=[NH2+])c1ccccc1",
        "std_free_energy": -3.9771628379821777,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.9899998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]