[
  {
    "molid": "mol7344",
    "smiles": "COc1ccc(-c2cnc(=N)n(C)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2cnc(=N)n(C)c2)cc1",
        "std_free_energy": -0.9365329742431641,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2cnc(=[NH2+])n(C)c2)cc1",
        "std_free_energy": -9.201606750488281,
        "relative_population": 0.6547720778044853
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2c[nH+]c(=N)n(C)c2)cc1",
        "std_free_energy": -8.561524391174316,
        "relative_population": 0.3452279221955147
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]